Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4660. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3791 1.41017 0.50972 H -0.06395 1.04009 1.4804 H -0.26499 2.48056 0.40097 C -1.26004 0.70595 -0.28511 H -1.84596 1.22353 -1.04418 C -1.26055 -0.7051 -0.28511 C -0.38014 -1.40996 0.50973 H -0.26676 -2.48042 0.40094 H -1.84685 -1.22226 -1.04418 H -0.06464 -1.04009 1.48037 C 1.45629 -0.69138 -0.25406 H 1.98364 -1.24765 0.51078 H 1.29248 -1.24357 -1.17157 C 1.45674 0.69044 -0.254 H 1.29338 1.24281 -1.17149 H 1.98451 1.24626 0.51089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379103 1.410173 0.509716 2 1 0 -0.063946 1.040087 1.480396 3 1 0 -0.264994 2.480561 0.400966 4 6 0 -1.260043 0.705953 -0.285108 5 1 0 -1.845964 1.223531 -1.044184 6 6 0 -1.260552 -0.705104 -0.285106 7 6 0 -0.380141 -1.409963 0.509726 8 1 0 -0.266755 -2.480422 0.400942 9 1 0 -1.846848 -1.222257 -1.044183 10 1 0 -0.064637 -1.040093 1.480374 11 6 0 1.456286 -0.691378 -0.254056 12 1 0 1.983637 -1.247645 0.510783 13 1 0 1.292476 -1.243572 -1.171567 14 6 0 1.456744 0.690442 -0.253995 15 1 0 1.293382 1.242807 -1.171488 16 1 0 1.984507 1.246260 0.510894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085591 0.000000 3 H 1.081932 1.811230 0.000000 4 C 1.379756 2.158541 2.147104 0.000000 5 H 2.145023 3.095601 2.483556 1.089673 0.000000 6 C 2.425508 2.755822 3.407388 1.411057 2.153727 7 C 2.820136 2.654228 3.893747 2.425508 3.390953 8 H 3.893736 3.687863 4.960983 3.407385 4.278032 9 H 3.390953 3.830201 4.278034 2.153724 2.445788 10 H 2.654217 2.080180 3.687854 2.755830 3.830211 11 C 2.892839 2.883990 3.667841 3.054823 3.898209 12 H 3.556197 3.219699 4.355218 3.869295 4.815649 13 H 3.558546 3.753383 4.332175 3.331938 3.994074 14 C 2.114616 2.332994 2.568634 2.717009 3.437508 15 H 2.377323 2.985954 2.536372 2.755696 3.141985 16 H 2.369287 2.275654 2.568236 3.384177 4.134162 6 7 8 9 10 6 C 0.000000 7 C 1.379749 0.000000 8 H 2.147102 1.081930 0.000000 9 H 1.089673 2.145017 2.483558 0.000000 10 H 2.158553 1.085589 1.811235 3.095618 0.000000 11 C 2.717050 2.114756 2.568768 3.437561 2.333036 12 H 3.384162 2.369345 2.568281 4.134148 2.275656 13 H 2.755669 2.377410 2.536490 3.141980 2.985959 14 C 3.054867 2.892943 3.667938 3.898273 2.883988 15 H 3.332058 3.558700 4.332320 3.994220 3.753428 16 H 3.869347 3.556274 4.355276 4.815716 3.219673 11 12 13 14 15 11 C 0.000000 12 H 1.082825 0.000000 13 H 1.083318 1.818797 0.000000 14 C 1.381820 2.149112 2.146936 0.000000 15 H 2.146926 3.083641 2.486379 1.083323 0.000000 16 H 2.149094 2.493905 3.083642 1.082831 1.818811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3996548 3.8658979 2.4557277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0473317017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860201988 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-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=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50172 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268436 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153923 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153895 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.268461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.856148 0.000000 0.000000 0.000000 14 C 0.000000 4.280298 0.000000 0.000000 15 H 0.000000 0.000000 0.856147 0.000000 16 H 0.000000 0.000000 0.000000 0.862553 Mulliken charges: 1 1 C -0.268436 2 H 0.149203 3 H 0.134649 4 C -0.153923 5 H 0.137509 6 C -0.153895 7 C -0.268461 8 H 0.134652 9 H 0.137507 10 H 0.149206 11 C -0.280309 12 H 0.137447 13 H 0.143852 14 C -0.280298 15 H 0.143853 16 H 0.137447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015416 4 C -0.016414 6 C -0.016388 7 C 0.015396 11 C 0.000990 14 C 0.001001 APT charges: 1 1 C -0.268436 2 H 0.149203 3 H 0.134649 4 C -0.153923 5 H 0.137509 6 C -0.153895 7 C -0.268461 8 H 0.134652 9 H 0.137507 10 H 0.149206 11 C -0.280309 12 H 0.137447 13 H 0.143852 14 C -0.280298 15 H 0.143853 16 H 0.137447 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015416 4 C -0.016414 6 C -0.016388 7 C 0.015396 11 C 0.000990 14 C 0.001001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0001 Z= 0.1480 Tot= 0.5521 N-N= 1.440473317017D+02 E-N=-2.461448054740D+02 KE=-2.102704526451D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.493 0.002 60.143 7.637 -0.003 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049732 0.000048597 0.000029737 2 1 0.000002545 -0.000001340 -0.000017177 3 1 0.000000629 -0.000000398 -0.000000390 4 6 -0.000016259 -0.000005119 -0.000031450 5 1 -0.000000349 -0.000000240 0.000004227 6 6 -0.000016426 0.000005082 -0.000030056 7 6 0.000055058 -0.000046764 0.000026205 8 1 -0.000000132 0.000000564 0.000000629 9 1 -0.000000640 -0.000000035 0.000004136 10 1 0.000000500 0.000000677 -0.000018020 11 6 -0.000031685 0.000023537 0.000031117 12 1 -0.000007159 0.000008066 -0.000012692 13 1 -0.000000029 0.000001393 -0.000001476 14 6 -0.000028241 -0.000026431 0.000029868 15 1 0.000000064 -0.000000770 -0.000000624 16 1 -0.000007609 -0.000006819 -0.000014034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055058 RMS 0.000020548 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 -0.369766 1.415030 0.518516 2 1 0 -0.024006 1.036170 1.475681 3 1 0 -0.243555 2.483736 0.408683 4 6 0 -1.231788 0.711788 -0.278586 5 1 0 -1.814097 1.220868 -1.046600 6 6 0 -1.232301 -0.710958 -0.278584 7 6 0 -0.370805 -1.414825 0.518525 8 1 0 -0.245321 -2.483611 0.408661 9 1 0 -1.814980 -1.219616 -1.046598 10 1 0 -0.024697 -1.036205 1.475658 11 6 0 1.499082 -0.684087 -0.256276 12 1 0 2.000013 -1.250321 0.519412 13 1 0 1.309061 -1.246240 -1.163042 14 6 0 1.499538 0.683122 -0.256216 15 1 0 1.309966 1.245465 -1.162963 16 1 0 2.000886 1.248925 0.519524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085932 0.000000 3 H 1.081723 1.811666 0.000000 4 C 1.368577 2.154394 2.142135 0.000000 5 H 2.138547 3.098458 2.485817 1.089997 0.000000 6 C 2.428819 2.754973 3.414092 1.422746 2.158770 7 C 2.829855 2.654014 3.902183 2.428819 3.388155 8 H 3.902173 3.684613 4.967347 3.414089 4.278085 9 H 3.388154 3.828583 4.278088 2.158768 2.440485 10 H 2.654005 2.072375 3.684605 2.754981 3.828592 11 C 2.915337 2.877284 3.676147 3.067021 3.902644 12 H 3.566504 3.199866 4.357641 3.864092 4.806934 13 H 3.567696 3.734879 4.335164 3.327468 3.981745 14 C 2.151789 2.333516 2.592811 2.731568 3.448776 15 H 2.382776 2.964072 2.533142 2.743619 3.126326 16 H 2.376464 2.249376 2.564090 3.372785 4.124031 6 7 8 9 10 6 C 0.000000 7 C 1.368572 0.000000 8 H 2.142133 1.081721 0.000000 9 H 1.089997 2.138542 2.485818 0.000000 10 H 2.154405 1.085931 1.811669 3.098472 0.000000 11 C 2.731607 2.151923 2.592946 3.448827 2.333557 12 H 3.372768 2.376518 2.564137 4.124016 2.249378 13 H 2.743595 2.382863 2.533267 3.126323 2.964079 14 C 3.067068 2.915440 3.676248 3.902710 2.877284 15 H 3.327587 3.567847 4.335311 3.981890 3.734924 16 H 3.864145 3.566578 4.357702 4.807002 3.199843 11 12 13 14 15 11 C 0.000000 12 H 1.083164 0.000000 13 H 1.083673 1.818814 0.000000 14 C 1.367210 2.142493 2.140339 0.000000 15 H 2.140331 3.087960 2.491705 1.083677 0.000000 16 H 2.142477 2.499246 3.087960 1.083169 1.818830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3838759 3.8272458 2.4374907 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9262071557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.049997 -0.000017 0.007916 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) = 0.111881369618 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.42D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010045747 0.003860554 0.003856081 2 1 0.000500272 -0.000065864 -0.000637495 3 1 -0.000421139 0.000211803 0.000279748 4 6 0.000131974 0.002563063 0.000592219 5 1 0.000233953 -0.000163824 -0.000289414 6 6 0.000130061 -0.002563243 0.000593573 7 6 -0.010041169 -0.003851417 0.003851960 8 1 -0.000422186 -0.000211390 0.000280847 9 1 0.000233744 0.000163354 -0.000289456 10 1 0.000498144 0.000064772 -0.000638304 11 6 0.010424991 0.002435968 -0.004134337 12 1 -0.000462514 -0.000012789 0.000046306 13 1 -0.000362982 -0.000020359 0.000289196 14 6 0.010428557 -0.002446228 -0.004136047 15 1 -0.000363036 0.000021250 0.000290143 16 1 -0.000462923 0.000014350 0.000044980 ------------------------------------------------------------------- Cartesian Forces: Max 0.010428557 RMS 0.003359485 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 = 0.000023857 at pt 19 Maximum DWI gradient std dev = 0.034111719 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.26116 # 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 -0.386915 1.421178 0.524255 2 1 0 -0.013668 1.034142 1.467329 3 1 0 -0.252946 2.488555 0.414404 4 6 0 -1.231207 0.716445 -0.277221 5 1 0 -1.810336 1.218291 -1.052587 6 6 0 -1.231724 -0.715615 -0.277219 7 6 0 -0.387946 -1.420958 0.524256 8 1 0 -0.254723 -2.488425 0.414392 9 1 0 -1.811219 -1.217044 -1.052582 10 1 0 -0.014378 -1.034186 1.467309 11 6 0 1.516371 -0.679042 -0.263133 12 1 0 1.993414 -1.252397 0.521982 13 1 0 1.302332 -1.248272 -1.159867 14 6 0 1.516832 0.678060 -0.263078 15 1 0 1.303234 1.247504 -1.159784 16 1 0 1.994289 1.251018 0.522079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085587 0.000000 3 H 1.081346 1.811415 0.000000 4 C 1.360824 2.150997 2.139092 0.000000 5 H 2.133945 3.100307 2.488191 1.090152 0.000000 6 C 2.433505 2.754770 3.420973 1.432060 2.162402 7 C 2.842137 2.656498 3.913386 2.433505 3.387516 8 H 3.913380 3.684462 4.976981 3.420971 4.279218 9 H 3.387518 3.827399 4.279221 2.162401 2.435336 10 H 2.656492 2.068327 3.684458 2.754772 3.827401 11 C 2.941667 2.875850 3.690964 3.081682 3.910254 12 H 3.579662 3.185957 4.364910 3.861767 4.801259 13 H 3.579914 3.720676 4.342937 3.325356 3.972926 14 C 2.190062 2.337420 2.620876 2.748344 3.461968 15 H 2.392228 2.946435 2.537711 2.735751 3.115551 16 H 2.387277 2.229894 2.567715 3.365780 4.117744 6 7 8 9 10 6 C 0.000000 7 C 1.360821 0.000000 8 H 2.139091 1.081344 0.000000 9 H 1.090153 2.133942 2.488193 0.000000 10 H 2.150999 1.085585 1.811412 3.100311 0.000000 11 C 2.748374 2.190170 2.621007 3.462013 2.337466 12 H 3.365765 2.387319 2.567773 4.117734 2.229908 13 H 2.735732 2.392307 2.537851 3.115555 2.946457 14 C 3.081735 2.941760 3.691070 3.910328 2.875870 15 H 3.325473 3.580052 4.343089 3.973073 3.720729 16 H 3.861824 3.579735 4.364984 4.801331 3.185963 11 12 13 14 15 11 C 0.000000 12 H 1.082918 0.000000 13 H 1.083498 1.818303 0.000000 14 C 1.357102 2.137783 2.135649 0.000000 15 H 2.135647 3.090986 2.495776 1.083501 0.000000 16 H 2.137778 2.503416 3.090987 1.082921 1.818305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3609843 3.7811912 2.4150841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7320949520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000351 0.000000 -0.000121 Rot= 1.000000 0.000000 0.000043 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) = 0.109548876751 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=8.38D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015318269 0.005901498 0.005786697 2 1 0.000633677 -0.000049701 -0.000723756 3 1 -0.000833558 0.000404049 0.000505838 4 6 0.000046787 0.003475516 0.000856357 5 1 0.000276482 -0.000219148 -0.000430045 6 6 0.000044686 -0.003475459 0.000856014 7 6 -0.015317468 -0.005889466 0.005783889 8 1 -0.000833788 -0.000403476 0.000505825 9 1 0.000276571 0.000218904 -0.000429964 10 1 0.000633724 0.000049378 -0.000723467 11 6 0.016009499 0.003371971 -0.006358039 12 1 -0.000434831 -0.000088635 0.000080074 13 1 -0.000380106 -0.000084292 0.000285532 14 6 0.016011377 -0.003384323 -0.006360340 15 1 -0.000380205 0.000084306 0.000285518 16 1 -0.000434576 0.000088877 0.000079867 ------------------------------------------------------------------- Cartesian Forces: Max 0.016011377 RMS 0.005109836 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 = 0.000017233 at pt 45 Maximum DWI gradient std dev = 0.020798513 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52234 # 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 -0.403879 1.427679 0.530488 2 1 0 -0.005811 1.033510 1.460057 3 1 0 -0.265234 2.494198 0.421486 4 6 0 -1.231180 0.720230 -0.276252 5 1 0 -1.807322 1.215713 -1.058182 6 6 0 -1.231699 -0.719400 -0.276251 7 6 0 -0.404910 -1.427446 0.530487 8 1 0 -0.267014 -2.494059 0.421474 9 1 0 -1.808205 -1.214468 -1.058176 10 1 0 -0.006521 -1.033560 1.460036 11 6 0 1.534088 -0.675218 -0.270150 12 1 0 1.989575 -1.254208 0.523342 13 1 0 1.298312 -1.250054 -1.157610 14 6 0 1.534551 0.674223 -0.270097 15 1 0 1.299214 1.249287 -1.157528 16 1 0 1.990454 1.252831 0.523437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085323 0.000000 3 H 1.081003 1.810949 0.000000 4 C 1.354895 2.148126 2.137020 0.000000 5 H 2.130365 3.101639 2.490377 1.090347 0.000000 6 C 2.438455 2.755043 3.427551 1.439631 2.165045 7 C 2.855125 2.660767 3.925644 2.438455 3.387760 8 H 3.925640 3.686547 4.988257 3.427549 4.280694 9 H 3.387761 3.826686 4.280696 2.165044 2.430180 10 H 2.660762 2.067071 3.686543 2.755044 3.826687 11 C 2.969666 2.878308 3.709599 3.097422 3.919392 12 H 3.594606 3.176894 4.375510 3.861479 4.797724 13 H 3.594077 3.710470 4.354038 3.325228 3.966719 14 C 2.228485 2.344192 2.651381 2.766120 3.475975 15 H 2.404527 2.932815 2.547663 2.731198 3.108305 16 H 2.400719 2.215949 2.576726 3.361858 4.114122 6 7 8 9 10 6 C 0.000000 7 C 1.354893 0.000000 8 H 2.137019 1.081001 0.000000 9 H 1.090347 2.130363 2.490379 0.000000 10 H 2.148127 1.085321 1.810946 3.101642 0.000000 11 C 2.766147 2.228582 2.651508 3.476017 2.344233 12 H 3.361841 2.400754 2.576781 4.114111 2.215961 13 H 2.731180 2.404601 2.547803 3.108311 2.932837 14 C 3.097477 2.969757 3.709706 3.919469 2.878331 15 H 3.325342 3.594208 4.354188 3.966863 3.710523 16 H 3.861537 3.594676 4.375584 4.797798 3.176902 11 12 13 14 15 11 C 0.000000 12 H 1.082740 0.000000 13 H 1.083334 1.817543 0.000000 14 C 1.349442 2.134347 2.132213 0.000000 15 H 2.132212 3.093446 2.499341 1.083336 0.000000 16 H 2.134344 2.507039 3.093447 1.082742 1.817545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3355891 3.7315861 2.3908965 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4985347192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106585917994 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017286186 0.007019136 0.006926064 2 1 0.000505807 0.000056905 -0.000664702 3 1 -0.001226317 0.000540281 0.000697401 4 6 -0.000412839 0.003234305 0.000646207 5 1 0.000229692 -0.000234822 -0.000448056 6 6 -0.000414586 -0.003233990 0.000645948 7 6 -0.017286162 -0.007005682 0.006923548 8 1 -0.001226649 -0.000539399 0.000697398 9 1 0.000229808 0.000234605 -0.000447969 10 1 0.000505695 -0.000057263 -0.000664690 11 6 0.018574734 0.002839278 -0.007352121 12 1 -0.000205377 -0.000099259 -0.000002219 13 1 -0.000179655 -0.000094128 0.000199888 14 6 0.018576880 -0.002853448 -0.007354162 15 1 -0.000179731 0.000094097 0.000199867 16 1 -0.000205112 0.000099383 -0.000002401 ------------------------------------------------------------------- Cartesian Forces: Max 0.018576880 RMS 0.005836818 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 = 0.000010765 at pt 45 Maximum DWI gradient std dev = 0.011167314 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78353 # 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 -0.420579 1.434437 0.537087 2 1 0 -0.000664 1.034401 1.454133 3 1 0 -0.280738 2.500664 0.429970 4 6 0 -1.231640 0.723227 -0.275635 5 1 0 -1.805216 1.213219 -1.063189 6 6 0 -1.232160 -0.722397 -0.275633 7 6 0 -0.421610 -1.434191 0.537084 8 1 0 -0.282522 -2.500514 0.429957 9 1 0 -1.806097 -1.211976 -1.063182 10 1 0 -0.001375 -1.034454 1.454112 11 6 0 1.552078 -0.672488 -0.277253 12 1 0 1.988905 -1.255741 0.523306 13 1 0 1.297340 -1.251551 -1.156460 14 6 0 1.552543 0.671479 -0.277201 15 1 0 1.298241 1.250783 -1.156378 16 1 0 1.989787 1.254364 0.523399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085049 0.000000 3 H 1.080680 1.810326 0.000000 4 C 1.350613 2.145746 2.135737 0.000000 5 H 2.127684 3.102465 2.492202 1.090560 0.000000 6 C 2.443586 2.755905 3.433832 1.445625 2.166851 7 C 2.868628 2.666855 3.938833 2.443586 3.388807 8 H 3.938830 3.691071 5.001179 3.433831 4.282510 9 H 3.388808 3.826574 4.282513 2.166851 2.425195 10 H 2.666851 2.068855 3.691067 2.755906 3.826575 11 C 2.998943 2.884818 3.732060 3.114018 3.930014 12 H 3.611490 3.173259 4.389826 3.863487 4.796674 13 H 3.610247 3.704806 4.368777 3.327363 3.963539 14 C 2.266800 2.354078 2.684573 2.784664 3.490817 15 H 2.419896 2.923823 2.563568 2.730261 3.105083 16 H 2.417122 2.208290 2.591772 3.361273 4.113514 6 7 8 9 10 6 C 0.000000 7 C 1.350612 0.000000 8 H 2.135737 1.080679 0.000000 9 H 1.090561 2.127683 2.492203 0.000000 10 H 2.145747 1.085047 1.810323 3.102467 0.000000 11 C 2.784687 2.266888 2.684695 3.490855 2.354116 12 H 3.361253 2.417151 2.591825 4.113502 2.208299 13 H 2.730244 2.419966 2.563706 3.105090 2.923846 14 C 3.114075 2.999031 3.732168 3.930092 2.884842 15 H 3.327474 3.610372 4.368925 3.963683 3.704858 16 H 3.863545 3.611558 4.389900 4.796749 3.173269 11 12 13 14 15 11 C 0.000000 12 H 1.082541 0.000000 13 H 1.083149 1.816561 0.000000 14 C 1.343966 2.131994 2.129852 0.000000 15 H 2.129851 3.095322 2.502335 1.083150 0.000000 16 H 2.131992 2.510104 3.095322 1.082543 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3082093 3.6791014 2.3652385 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2282665975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000402 0.000000 -0.000060 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103403303390 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017518995 0.007302703 0.007297069 2 1 0.000294663 0.000181848 -0.000529009 3 1 -0.001538575 0.000616990 0.000827716 4 6 -0.000802042 0.002656514 0.000424079 5 1 0.000155185 -0.000228080 -0.000407936 6 6 -0.000803285 -0.002655953 0.000423838 7 6 -0.017519623 -0.007289230 0.007294781 8 1 -0.001538925 -0.000615880 0.000827685 9 1 0.000155313 0.000227916 -0.000407859 10 1 0.000294535 -0.000182045 -0.000529010 11 6 0.019255257 0.002082670 -0.007592662 12 1 0.000077357 -0.000093677 -0.000105390 13 1 0.000077031 -0.000087210 0.000088336 14 6 0.019257476 -0.002097171 -0.007594409 15 1 0.000077005 0.000087018 0.000088322 16 1 0.000077623 0.000093589 -0.000105550 ------------------------------------------------------------------- Cartesian Forces: Max 0.019257476 RMS 0.005979921 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 = 0.000006176 at pt 34 Maximum DWI gradient std dev = 0.007663600 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04475 # 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 -0.437004 1.441231 0.543851 2 1 0 0.001964 1.036726 1.449611 3 1 0 -0.299244 2.507727 0.439609 4 6 0 -1.232452 0.725589 -0.275237 5 1 0 -1.803936 1.210822 -1.067568 6 6 0 -1.232974 -0.724758 -0.275235 7 6 0 -0.438035 -1.440972 0.543845 8 1 0 -0.301031 -2.507564 0.439596 9 1 0 -1.804815 -1.209581 -1.067560 10 1 0 0.001251 -1.036782 1.449590 11 6 0 1.570185 -0.670547 -0.284371 12 1 0 1.991232 -1.257038 0.521983 13 1 0 1.299244 -1.252801 -1.156370 14 6 0 1.570652 0.669524 -0.284321 15 1 0 1.300145 1.252030 -1.156289 16 1 0 1.992117 1.255659 0.522075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.080397 1.809606 0.000000 4 C 1.347511 2.143756 2.134924 0.000000 5 H 2.125620 3.102866 2.493521 1.090795 0.000000 6 C 2.448669 2.757353 3.439741 1.450348 2.168008 7 C 2.882203 2.674509 3.952512 2.448669 3.390332 8 H 3.952510 3.697828 5.015292 3.439740 4.284467 9 H 3.390333 3.827074 4.284470 2.168008 2.420403 10 H 2.674505 2.073508 3.697824 2.757354 3.827076 11 C 3.028921 2.894960 3.757704 3.131143 3.941781 12 H 3.630078 3.174750 4.407553 3.867624 4.797948 13 H 3.628100 3.703513 4.386785 3.331652 3.963211 14 C 2.304795 2.366884 2.720216 2.803680 3.506326 15 H 2.438023 2.919306 2.584901 2.732662 3.105622 16 H 2.436296 2.206573 2.612434 3.363708 4.115701 6 7 8 9 10 6 C 0.000000 7 C 1.347510 0.000000 8 H 2.134923 1.080397 0.000000 9 H 1.090795 2.125619 2.493521 0.000000 10 H 2.143757 1.084766 1.809603 3.102867 0.000000 11 C 2.803698 2.304874 2.720333 3.506362 2.366918 12 H 3.363686 2.436319 2.612484 4.115687 2.206579 13 H 2.732646 2.438089 2.585038 3.105630 2.919328 14 C 3.131202 3.029006 3.757811 3.941862 2.894986 15 H 3.331762 3.628220 4.386931 3.963354 3.703564 16 H 3.867683 3.630142 4.407627 4.798025 3.174762 11 12 13 14 15 11 C 0.000000 12 H 1.082340 0.000000 13 H 1.082964 1.815417 0.000000 14 C 1.340071 2.130412 2.128254 0.000000 15 H 2.128254 3.096711 2.504831 1.082966 0.000000 16 H 2.130411 2.512697 3.096712 1.082341 1.815419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2800328 3.6248251 2.3387043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9313090277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100222789879 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-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=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016867868 0.007057402 0.007167983 2 1 0.000088469 0.000290061 -0.000378311 3 1 -0.001750900 0.000640331 0.000895388 4 6 -0.001059497 0.002059468 0.000277362 5 1 0.000082582 -0.000211825 -0.000345762 6 6 -0.001060287 -0.002058740 0.000277131 7 6 -0.016868870 -0.007044561 0.007165978 8 1 -0.001751240 -0.000639063 0.000895344 9 1 0.000082710 0.000211715 -0.000345698 10 1 0.000088311 -0.000290106 -0.000378334 11 6 0.018867417 0.001441457 -0.007403658 12 1 0.000330814 -0.000082105 -0.000196713 13 1 0.000308879 -0.000074373 -0.000014371 14 6 0.018869525 -0.001455538 -0.007405102 15 1 0.000308888 0.000074040 -0.000014383 16 1 0.000331067 0.000081838 -0.000196854 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869525 RMS 0.005805693 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= -0.0001537971 Current lowest Hessian eigenvalue = 0.0000211417 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003511 at pt 34 Maximum DWI gradient std dev = 0.005495553 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30600 # 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 -0.453165 1.447907 0.550641 2 1 0 0.002401 1.040319 1.446421 3 1 0 -0.320388 2.515154 0.450119 4 6 0 -1.233523 0.727450 -0.274958 5 1 0 -1.803371 1.208518 -1.071343 6 6 0 -1.234045 -0.726619 -0.274957 7 6 0 -0.454197 -1.447636 0.550634 8 1 0 -0.322179 -2.514976 0.450106 9 1 0 -1.804249 -1.207278 -1.071334 10 1 0 0.001686 -1.040375 1.446399 11 6 0 1.588316 -0.669155 -0.291459 12 1 0 1.996234 -1.258142 0.519549 13 1 0 1.303681 -1.253841 -1.157230 14 6 0 1.588784 0.668119 -0.291411 15 1 0 1.304583 1.253067 -1.157149 16 1 0 1.997121 1.256759 0.519639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084476 0.000000 3 H 1.080162 1.808852 0.000000 4 C 1.345225 2.142087 2.134347 0.000000 5 H 2.123958 3.102940 2.494270 1.091047 0.000000 6 C 2.453558 2.759349 3.445228 1.454069 2.168667 7 C 2.895543 2.683437 3.966322 2.453558 3.392083 8 H 3.966321 3.706497 5.030130 3.445227 4.286390 9 H 3.392084 3.828154 4.286393 2.168667 2.415796 10 H 2.683434 2.080694 3.706493 2.759351 3.828156 11 C 3.059204 2.908205 3.785884 3.148579 3.954417 12 H 3.650098 3.180784 4.428241 3.873647 4.801286 13 H 3.647297 3.706144 4.407551 3.337862 3.965396 14 C 2.342365 2.382269 2.757960 2.822979 3.522364 15 H 2.458492 2.918821 2.610882 2.737976 3.109457 16 H 2.457926 2.210131 2.638037 3.368770 4.120351 6 7 8 9 10 6 C 0.000000 7 C 1.345224 0.000000 8 H 2.134347 1.080162 0.000000 9 H 1.091047 2.123957 2.494271 0.000000 10 H 2.142088 1.084475 1.808850 3.102941 0.000000 11 C 2.822994 2.342437 2.758073 3.522397 2.382299 12 H 3.368747 2.457943 2.638085 4.120335 2.210134 13 H 2.737960 2.458555 2.611017 3.109466 2.918843 14 C 3.148639 3.059286 3.785990 3.954500 2.908232 15 H 3.337971 3.647413 4.407694 3.965538 3.706194 16 H 3.873707 3.650161 4.428315 4.801363 3.180797 11 12 13 14 15 11 C 0.000000 12 H 1.082144 0.000000 13 H 1.082791 1.814176 0.000000 14 C 1.337274 2.129355 2.127172 0.000000 15 H 2.127172 3.097719 2.506908 1.082791 0.000000 16 H 2.129354 2.514901 3.097719 1.082145 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2519257 3.5695842 2.3117319 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6162406305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.971620101710E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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 -0.015791518 0.006518876 0.006751898 2 1 -0.000077254 0.000367923 -0.000242852 3 1 -0.001864054 0.000622384 0.000909163 4 6 -0.001206474 0.001551515 0.000206631 5 1 0.000023364 -0.000192456 -0.000281453 6 6 -0.001206922 -0.001550688 0.000206401 7 6 -0.015792713 -0.006506968 0.006750195 8 1 -0.001864364 -0.000621033 0.000909112 9 1 0.000023491 0.000192394 -0.000281404 10 1 -0.000077439 -0.000367847 -0.000242890 11 6 0.017907827 0.000979216 -0.006984043 12 1 0.000524267 -0.000069559 -0.000262828 13 1 0.000483788 -0.000060784 -0.000094880 14 6 0.017909681 -0.000992484 -0.006985206 15 1 0.000483821 0.000060351 -0.000094894 16 1 0.000524500 0.000069158 -0.000262949 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909681 RMS 0.005467220 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 = 0.000001978 at pt 34 Maximum DWI gradient std dev = 0.004120657 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 = 1.56727 # 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 -0.469088 1.454370 0.557374 2 1 0 0.001012 1.044972 1.444416 3 1 0 -0.343729 2.522728 0.461216 4 6 0 -1.234796 0.728920 -0.274727 5 1 0 -1.803402 1.206295 -1.074577 6 6 0 -1.235319 -0.728088 -0.274726 7 6 0 -0.470121 -1.454086 0.557365 8 1 0 -0.345524 -2.522533 0.461201 9 1 0 -1.804279 -1.205055 -1.074568 10 1 0 0.000295 -1.045026 1.444394 11 6 0 1.606428 -0.668138 -0.298491 12 1 0 2.003532 -1.259088 0.516200 13 1 0 1.310246 -1.254710 -1.158900 14 6 0 1.606898 0.667089 -0.298444 15 1 0 1.311148 1.253929 -1.158819 16 1 0 2.004423 1.257699 0.516289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084179 0.000000 3 H 1.079977 1.808119 0.000000 4 C 1.343495 2.140693 2.133860 0.000000 5 H 2.122546 3.102783 2.494454 1.091311 0.000000 6 C 2.458175 2.761830 3.450268 1.457008 2.168943 7 C 2.908456 2.693347 3.979984 2.458175 3.393892 8 H 3.979984 3.716704 5.045261 3.450267 4.288144 9 H 3.393893 3.829749 4.288147 2.168943 2.411350 10 H 2.693345 2.089999 3.716701 2.761832 3.829750 11 C 3.089548 2.924010 3.816005 3.166211 3.967713 12 H 3.671293 3.190668 4.451381 3.881303 4.806395 13 H 3.667524 3.712127 4.430513 3.345712 3.969692 14 C 2.379486 2.399839 2.797397 2.842466 3.538824 15 H 2.480874 2.921807 2.640640 2.745740 3.116053 16 H 2.481657 2.218181 2.667798 3.376071 4.127109 6 7 8 9 10 6 C 0.000000 7 C 1.343495 0.000000 8 H 2.133860 1.079977 0.000000 9 H 1.091311 2.122546 2.494454 0.000000 10 H 2.140693 1.084178 1.808116 3.102784 0.000000 11 C 2.842479 2.379551 2.797504 3.538855 2.399866 12 H 3.376045 2.481669 2.667842 4.127092 2.218180 13 H 2.745723 2.480932 2.640772 3.116062 2.921828 14 C 3.166272 3.089628 3.816110 3.967797 2.924037 15 H 3.345819 3.667636 4.430654 3.969834 3.712176 16 H 3.881363 3.671353 4.451454 4.806474 3.190682 11 12 13 14 15 11 C 0.000000 12 H 1.081959 0.000000 13 H 1.082633 1.812906 0.000000 14 C 1.335227 2.128643 2.126428 0.000000 15 H 2.126428 3.098442 2.508639 1.082633 0.000000 16 H 2.128642 2.516787 3.098442 1.081960 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2244661 3.5139541 2.2846168 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2897254681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.942830906040E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.014530975 0.005846919 0.006195671 2 1 -0.000196316 0.000413874 -0.000133524 3 1 -0.001890318 0.000576056 0.000881942 4 6 -0.001282747 0.001150079 0.000187071 5 1 -0.000020089 -0.000172821 -0.000224251 6 6 -0.001282961 -0.001149199 0.000186838 7 6 -0.014532241 -0.005836062 0.006194256 8 1 -0.001890585 -0.000574687 0.000881887 9 1 -0.000019967 0.000172799 -0.000224215 10 1 -0.000196517 -0.000413708 -0.000133569 11 6 0.016667741 0.000663928 -0.006451892 12 1 0.000654840 -0.000057705 -0.000302662 13 1 0.000597879 -0.000048334 -0.000150982 14 6 0.016669286 -0.000676198 -0.006452811 15 1 0.000597922 0.000047841 -0.000150998 16 1 0.000655048 0.000057219 -0.000302761 ------------------------------------------------------------------- Cartesian Forces: Max 0.016669286 RMS 0.005051770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001076 at pt 34 Maximum DWI gradient std dev = 0.003253720 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 = 1.82857 # 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 -0.484803 1.460566 0.564006 2 1 0 -0.001876 1.050471 1.443435 3 1 0 -0.368804 2.530263 0.472645 4 6 0 -1.236250 0.730085 -0.274499 5 1 0 -1.803916 1.204140 -1.077356 6 6 0 -1.236773 -0.729251 -0.274498 7 6 0 -0.485838 -1.460271 0.563996 8 1 0 -0.370603 -2.530050 0.472630 9 1 0 -1.804791 -1.202900 -1.077346 10 1 0 -0.002595 -1.050522 1.443412 11 6 0 1.624515 -0.667378 -0.305456 12 1 0 2.012776 -1.259900 0.512124 13 1 0 1.318548 -1.255435 -1.161240 14 6 0 1.624986 0.666316 -0.305410 15 1 0 1.319451 1.254647 -1.161159 16 1 0 2.013669 1.258505 0.512212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083878 0.000000 3 H 1.079840 1.807444 0.000000 4 C 1.342150 2.139538 2.133384 0.000000 5 H 2.121293 3.102475 2.494124 1.091583 0.000000 6 C 2.462488 2.764719 3.454855 1.459336 2.168924 7 C 2.920837 2.703970 3.993294 2.462488 3.395652 8 H 3.993295 3.728075 5.060313 3.454855 4.289640 9 H 3.395653 3.831778 4.289643 2.168924 2.407040 10 H 2.703968 2.100993 3.728072 2.764721 3.831779 11 C 3.119829 2.941899 3.847554 3.183997 3.981526 12 H 3.693444 3.203744 4.476474 3.890370 4.813011 13 H 3.688523 3.720893 4.455137 3.354935 3.975717 14 C 2.416180 2.419238 2.838110 2.862113 3.555633 15 H 2.504781 2.927712 2.673334 2.755529 3.124899 16 H 2.507164 2.229994 2.700946 3.385279 4.135654 6 7 8 9 10 6 C 0.000000 7 C 1.342149 0.000000 8 H 2.133383 1.079840 0.000000 9 H 1.091583 2.121293 2.494123 0.000000 10 H 2.139538 1.083877 1.807442 3.102475 0.000000 11 C 2.862124 2.416240 2.838213 3.555662 2.419261 12 H 3.385251 2.507171 2.700987 4.135636 2.229990 13 H 2.755511 2.504836 2.673463 3.124907 2.927733 14 C 3.184058 3.119906 3.847658 3.981611 2.941927 15 H 3.355041 3.688632 4.455275 3.975858 3.720941 16 H 3.890431 3.693502 4.476546 4.813091 3.203757 11 12 13 14 15 11 C 0.000000 12 H 1.081788 0.000000 13 H 1.082493 1.811662 0.000000 14 C 1.333694 2.128157 2.125905 0.000000 15 H 2.125905 3.098955 2.510082 1.082493 0.000000 16 H 2.128156 2.518405 3.098955 1.081789 1.811663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1980059 3.4582972 2.2575388 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9565166642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.916172757459E-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=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013214400 0.005137273 0.005588143 2 1 -0.000275104 0.000431779 -0.000050792 3 1 -0.001846546 0.000512723 0.000826568 4 6 -0.001319951 0.000843977 0.000196092 5 1 -0.000049277 -0.000153984 -0.000177172 6 6 -0.001320009 -0.000843070 0.000195864 7 6 -0.013215651 -0.005127482 0.005586988 8 1 -0.001846765 -0.000511386 0.000826514 9 1 -0.000049162 0.000153990 -0.000177150 10 1 -0.000275314 -0.000431558 -0.000050841 11 6 0.015314151 0.000451848 -0.005875718 12 1 0.000731479 -0.000046944 -0.000320516 13 1 0.000659732 -0.000037589 -0.000185470 14 6 0.015315383 -0.000463055 -0.005876428 15 1 0.000659777 0.000037068 -0.000185485 16 1 0.000731657 0.000046408 -0.000320598 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315383 RMS 0.004608687 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002728147 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08988 # 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 -0.500340 1.466466 0.570518 2 1 0 -0.006009 1.056611 1.443326 3 1 0 -0.395160 2.537604 0.484195 4 6 0 -1.237883 0.731009 -0.274240 5 1 0 -1.804815 1.202044 -1.079766 6 6 0 -1.238406 -0.730174 -0.274240 7 6 0 -0.501377 -1.466160 0.570507 8 1 0 -0.396961 -2.537372 0.484179 9 1 0 -1.805688 -1.200804 -1.079756 10 1 0 -0.006731 -1.056659 1.443303 11 6 0 1.642591 -0.666799 -0.312351 12 1 0 2.023671 -1.260596 0.507474 13 1 0 1.328254 -1.256040 -1.164122 14 6 0 1.643064 0.665723 -0.312306 15 1 0 1.329158 1.255245 -1.164041 16 1 0 2.024567 1.259193 0.507561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083577 0.000000 3 H 1.079746 1.806852 0.000000 4 C 1.341076 2.138589 2.132884 0.000000 5 H 2.120144 3.102072 2.493356 1.091860 0.000000 6 C 2.466493 2.767930 3.458998 1.461183 2.168677 7 C 2.932626 2.715064 4.006103 2.466493 3.397302 8 H 4.006103 3.740257 5.074977 3.458997 4.290828 9 H 3.397303 3.834150 4.290831 2.168677 2.402847 10 H 2.715063 2.113270 3.740253 2.767932 3.834152 11 C 3.149990 2.961491 3.880092 3.201945 3.995761 12 H 3.716380 3.219452 4.503067 3.900680 4.820916 13 H 3.710091 3.731943 4.480942 3.365310 3.983141 14 C 2.452499 2.440180 2.879706 2.881938 3.572745 15 H 2.529896 2.936067 2.708209 2.766996 3.135557 16 H 2.534182 2.244980 2.736778 3.396140 4.145725 6 7 8 9 10 6 C 0.000000 7 C 1.341075 0.000000 8 H 2.132883 1.079746 0.000000 9 H 1.091860 2.120144 2.493355 0.000000 10 H 2.138590 1.083576 1.806850 3.102072 0.000000 11 C 2.881946 2.452553 2.879805 3.572773 2.440200 12 H 3.396111 2.534185 2.736815 4.145705 2.244972 13 H 2.766978 2.529948 2.708334 3.135564 2.936086 14 C 3.202007 3.150065 3.880194 3.995847 2.961518 15 H 3.365416 3.710197 4.481078 3.983282 3.731989 16 H 3.900742 3.716437 4.503138 4.820997 3.219465 11 12 13 14 15 11 C 0.000000 12 H 1.081633 0.000000 13 H 1.082371 1.810486 0.000000 14 C 1.332522 2.127817 2.125528 0.000000 15 H 2.125528 3.099318 2.511286 1.082371 0.000000 16 H 2.127817 2.519790 3.099318 1.081634 1.810487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1727485 3.4028222 2.2305977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6198460451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.891777961985E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 -0.011910185 0.004442231 0.004978859 2 1 -0.000323453 0.000427233 0.000009360 3 1 -0.001750130 0.000441398 0.000753887 4 6 -0.001338270 0.000615425 0.000218367 5 1 -0.000066963 -0.000136220 -0.000140150 6 6 -0.001338230 -0.000614504 0.000218149 7 6 -0.011911367 -0.004433474 0.004977927 8 1 -0.001750303 -0.000440132 0.000753837 9 1 -0.000066857 0.000136246 -0.000140138 10 1 -0.000323664 -0.000426979 0.000009311 11 6 0.013941414 0.000308649 -0.005294650 12 1 0.000766290 -0.000037363 -0.000321984 13 1 0.000681438 -0.000028635 -0.000202761 14 6 0.013942363 -0.000318795 -0.005295188 15 1 0.000681479 0.000028112 -0.000202775 16 1 0.000766438 0.000036807 -0.000322050 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942363 RMS 0.004165471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002443138 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35120 # 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 -0.515726 1.472055 0.576902 2 1 0 -0.011217 1.063202 1.443971 3 1 0 -0.422364 2.544629 0.495689 4 6 0 -1.239714 0.731744 -0.273931 5 1 0 -1.806017 1.200003 -1.081891 6 6 0 -1.240237 -0.730908 -0.273931 7 6 0 -0.516764 -1.471737 0.576890 8 1 0 -0.424168 -2.544377 0.495673 9 1 0 -1.806889 -1.198762 -1.081881 10 1 0 -0.011943 -1.063247 1.443946 11 6 0 1.660686 -0.666349 -0.319177 12 1 0 2.035991 -1.261187 0.502372 13 1 0 1.339097 -1.256546 -1.167438 14 6 0 1.661160 0.665260 -0.319132 15 1 0 1.340001 1.255743 -1.167358 16 1 0 2.036889 1.259775 0.502458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083281 0.000000 3 H 1.079689 1.806351 0.000000 4 C 1.340200 2.137816 2.132353 0.000000 5 H 2.119070 3.101612 2.492243 1.092137 0.000000 6 C 2.470198 2.771373 3.462712 1.462653 2.168254 7 C 2.943792 2.726412 4.018296 2.470199 3.398811 8 H 4.018296 3.752922 5.089006 3.462712 4.291689 9 H 3.398812 3.836775 4.291691 2.168253 2.398765 10 H 2.726411 2.126449 3.752919 2.771375 3.836777 11 C 3.180015 2.982498 3.913245 3.220098 4.010366 12 H 3.739977 3.237353 4.530761 3.912118 4.829946 13 H 3.732071 3.744868 4.507512 3.376673 3.991703 14 C 2.488500 2.462465 2.921821 2.901988 3.590135 15 H 2.555965 2.946506 2.744610 2.779877 3.147673 16 H 2.562508 2.262703 2.774675 3.408479 4.157122 6 7 8 9 10 6 C 0.000000 7 C 1.340200 0.000000 8 H 2.132352 1.079688 0.000000 9 H 1.092138 2.119070 2.492243 0.000000 10 H 2.137816 1.083280 1.806350 3.101613 0.000000 11 C 2.901994 2.488549 2.921916 3.590162 2.462483 12 H 3.408448 2.562508 2.774708 4.157101 2.262692 13 H 2.779859 2.556014 2.744732 3.147680 2.946524 14 C 3.220161 3.180089 3.913345 4.010452 2.982525 15 H 3.376777 3.732174 4.507646 3.991844 3.744913 16 H 3.912180 3.740032 4.530830 4.830027 3.237366 11 12 13 14 15 11 C 0.000000 12 H 1.081494 0.000000 13 H 1.082266 1.809406 0.000000 14 C 1.331608 2.127573 2.125249 0.000000 15 H 2.125249 3.099570 2.512288 1.082266 0.000000 16 H 2.127572 2.520962 3.099570 1.081495 1.809407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1488107 3.3476341 2.2038424 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2818435311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.869668459581E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 -0.010654495 0.003787535 0.004393871 2 1 -0.000350428 0.000405865 0.000052003 3 1 -0.001616952 0.000368795 0.000672244 4 6 -0.001349062 0.000447177 0.000244476 5 1 -0.000075972 -0.000119504 -0.000111822 6 6 -0.001348966 -0.000446246 0.000244271 7 6 -0.010655571 -0.003779753 0.004393127 8 1 -0.001617082 -0.000367628 0.000672200 9 1 -0.000075874 0.000119542 -0.000111818 10 1 -0.000350633 -0.000405595 0.000051957 11 6 0.012602104 0.000210980 -0.004730624 12 1 0.000770527 -0.000029018 -0.000312206 13 1 0.000674457 -0.000021373 -0.000207195 14 6 0.012602811 -0.000220105 -0.004731022 15 1 0.000674490 0.000020866 -0.000207206 16 1 0.000770646 0.000028462 -0.000312257 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602811 RMS 0.003737156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327529 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61252 # 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 -0.530981 1.477317 0.583158 2 1 0 -0.017401 1.070066 1.445283 3 1 0 -0.450010 2.551240 0.506984 4 6 0 -1.241774 0.732330 -0.273557 5 1 0 -1.807457 1.198018 -1.083806 6 6 0 -1.242296 -0.731493 -0.273557 7 6 0 -0.532021 -1.476988 0.583144 8 1 0 -0.451817 -2.550968 0.506967 9 1 0 -1.808327 -1.196777 -1.083796 10 1 0 -0.018130 -1.070106 1.445258 11 6 0 1.678834 -0.665993 -0.325938 12 1 0 2.049570 -1.261681 0.496909 13 1 0 1.350872 -1.256967 -1.171097 14 6 0 1.679309 0.664891 -0.325893 15 1 0 1.351776 1.256155 -1.171017 16 1 0 2.050469 1.260259 0.496994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082994 0.000000 3 H 1.079661 1.805943 0.000000 4 C 1.339475 2.137186 2.131799 0.000000 5 H 2.118057 3.101122 2.490879 1.092413 0.000000 6 C 2.473615 2.774958 3.466020 1.463822 2.167700 7 C 2.954305 2.737810 4.029782 2.473615 3.400164 8 H 4.029783 3.765772 5.102208 3.466020 4.292227 9 H 3.400165 3.839561 4.292229 2.167699 2.394795 10 H 2.737808 2.140172 3.765770 2.774960 3.839562 11 C 3.209909 3.004719 3.946685 3.238518 4.025311 12 H 3.764145 3.257119 4.559207 3.924620 4.839983 13 H 3.754343 3.759348 4.534487 3.388907 4.001202 14 C 2.524240 2.485972 2.964118 2.922329 3.607796 15 H 2.582792 2.958766 2.781972 2.793981 3.160972 16 H 2.591992 2.282874 2.814095 3.422181 4.169700 6 7 8 9 10 6 C 0.000000 7 C 1.339475 0.000000 8 H 2.131799 1.079661 0.000000 9 H 1.092413 2.118057 2.490879 0.000000 10 H 2.137187 1.082994 1.805942 3.101122 0.000000 11 C 2.922334 2.524286 2.964209 3.607821 2.485986 12 H 3.422149 2.591988 2.814125 4.169677 2.282860 13 H 2.793961 2.582839 2.782090 3.160978 2.958783 14 C 3.238580 3.209980 3.946784 4.025398 3.004744 15 H 3.389010 3.754443 4.534618 4.001342 3.759392 16 H 3.924682 3.764199 4.559275 4.840065 3.257132 11 12 13 14 15 11 C 0.000000 12 H 1.081372 0.000000 13 H 1.082175 1.808437 0.000000 14 C 1.330884 2.127387 2.125036 0.000000 15 H 2.125036 3.099740 2.513122 1.082176 0.000000 16 H 2.127387 2.521940 3.099740 1.081372 1.808438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262649 3.2927726 2.1772920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9438920862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.849796259954E-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=4.00D-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 -0.009466045 0.003184078 0.003846061 2 1 -0.000362869 0.000372613 0.000081710 3 1 -0.001460673 0.000299571 0.000587716 4 6 -0.001357609 0.000324640 0.000268883 5 1 -0.000078853 -0.000103717 -0.000090523 6 6 -0.001357486 -0.000323702 0.000268695 7 6 -0.009466991 -0.003177203 0.003845471 8 1 -0.001460764 -0.000298519 0.000587677 9 1 -0.000078765 0.000103761 -0.000090525 10 1 -0.000363061 -0.000372337 0.000081670 11 6 0.011324922 0.000143663 -0.004195534 12 1 0.000753245 -0.000021935 -0.000295238 13 1 0.000648076 -0.000015636 -0.000202478 14 6 0.011325434 -0.000151827 -0.004195822 15 1 0.000648100 0.000015156 -0.000202487 16 1 0.000753338 0.000021395 -0.000295276 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325434 RMS 0.003331754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321357 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.87385 # 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 -0.546117 1.482236 0.589285 2 1 0 -0.024518 1.077033 1.447207 3 1 0 -0.477717 2.557361 0.517958 4 6 0 -1.244103 0.732797 -0.273107 5 1 0 -1.809083 1.196099 -1.085574 6 6 0 -1.244625 -0.731958 -0.273108 7 6 0 -0.547158 -1.481896 0.589271 8 1 0 -0.479526 -2.557070 0.517940 9 1 0 -1.809952 -1.194857 -1.085565 10 1 0 -0.025251 -1.077067 1.447181 11 6 0 1.697071 -0.665709 -0.332636 12 1 0 2.064288 -1.262085 0.491150 13 1 0 1.363421 -1.257319 -1.175021 14 6 0 1.697546 0.664594 -0.332592 15 1 0 1.364327 1.256498 -1.174941 16 1 0 2.065189 1.260652 0.491234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082721 0.000000 3 H 1.079658 1.805621 0.000000 4 C 1.338866 2.136672 2.131236 0.000000 5 H 2.117100 3.100618 2.489355 1.092683 0.000000 6 C 2.476750 2.778595 3.468941 1.464755 2.167054 7 C 2.964133 2.749059 4.040484 2.476750 3.401356 8 H 4.040485 3.778528 5.114431 3.468941 4.292465 9 H 3.401357 3.842420 4.292467 2.167054 2.390957 10 H 2.749058 2.154100 3.778525 2.778597 3.842421 11 C 3.239676 3.028012 3.980125 3.257278 4.040589 12 H 3.788818 3.278509 4.588101 3.938158 4.850951 13 H 3.776808 3.775136 4.561552 3.401939 4.011489 14 C 2.559770 2.510636 3.006289 2.943040 3.625732 15 H 2.610220 2.972668 2.819801 2.809176 3.175242 16 H 2.622524 2.305314 2.854564 3.437187 4.183357 6 7 8 9 10 6 C 0.000000 7 C 1.338866 0.000000 8 H 2.131235 1.079657 0.000000 9 H 1.092683 2.117100 2.489354 0.000000 10 H 2.136672 1.082721 1.805620 3.100618 0.000000 11 C 2.943043 2.559812 3.006376 3.625756 2.510648 12 H 3.437153 2.622517 2.854591 4.183333 2.305298 13 H 2.809156 2.610264 2.819916 3.175248 2.972683 14 C 3.257340 3.239745 3.980221 4.040676 3.028036 15 H 3.402042 3.776906 4.561681 4.011629 3.775179 16 H 3.938220 3.788871 4.588168 4.851034 3.278521 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082099 1.807584 0.000000 14 C 1.330302 2.127237 2.124870 0.000000 15 H 2.124870 3.099849 2.513817 1.082099 0.000000 16 H 2.127237 2.522737 3.099849 1.081266 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): 4.1051665 3.2382399 2.1509506 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6069023443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000373 0.000000 0.000053 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832068163851E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 -0.008354158 0.002635388 0.003341332 2 1 -0.000365328 0.000331568 0.000101924 3 1 -0.001292591 0.000236714 0.000504634 4 6 -0.001365514 0.000235933 0.000288244 5 1 -0.000077626 -0.000088765 -0.000074581 6 6 -0.001365381 -0.000234988 0.000288076 7 6 -0.008354959 -0.002629349 0.003340867 8 1 -0.001292650 -0.000235785 0.000504600 9 1 -0.000077548 0.000088812 -0.000074587 10 1 -0.000365501 -0.000331294 0.000101890 11 6 0.010124848 0.000096890 -0.003695520 12 1 0.000721262 -0.000016107 -0.000274030 13 1 0.000609296 -0.000011208 -0.000191533 14 6 0.010125206 -0.000104161 -0.003695722 15 1 0.000609312 0.000010761 -0.000191538 16 1 0.000721332 0.000015592 -0.000274058 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125206 RMS 0.002953360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002373235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.13517 # 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 -0.561139 1.486790 0.595285 2 1 0 -0.032560 1.083934 1.449710 3 1 0 -0.505125 2.562937 0.528510 4 6 0 -1.246750 0.733170 -0.272574 5 1 0 -1.810860 1.194261 -1.087252 6 6 0 -1.247272 -0.732329 -0.272574 7 6 0 -0.562181 -1.486439 0.595270 8 1 0 -0.506935 -2.562626 0.528491 9 1 0 -1.811726 -1.193017 -1.087243 10 1 0 -0.033296 -1.083962 1.449684 11 6 0 1.715433 -0.665480 -0.339273 12 1 0 2.080059 -1.262407 0.485144 13 1 0 1.376627 -1.257613 -1.179145 14 6 0 1.715909 0.664351 -0.339230 15 1 0 1.377532 1.256782 -1.179064 16 1 0 2.080961 1.260963 0.485228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082465 0.000000 3 H 1.079670 1.805375 0.000000 4 C 1.338352 2.136248 2.130679 0.000000 5 H 2.116202 3.100113 2.487751 1.092944 0.000000 6 C 2.479607 2.782194 3.471498 1.465499 2.166352 7 C 2.973230 2.759961 4.050329 2.479607 3.402386 8 H 4.050329 3.790920 5.125563 3.471498 4.292440 9 H 3.402387 3.845266 4.292442 2.166352 2.387278 10 H 2.759961 2.167896 3.790918 2.782195 3.845267 11 C 3.269319 3.052276 4.013303 3.276461 4.056211 12 H 3.813940 3.301342 4.617175 3.952735 4.862807 13 H 3.799380 3.792035 4.588429 3.415728 4.022462 14 C 2.595124 2.536434 3.048047 2.964208 3.643959 15 H 2.638118 2.988092 2.857665 2.825377 3.190327 16 H 2.654016 2.329922 2.895660 3.453475 4.198025 6 7 8 9 10 6 C 0.000000 7 C 1.338352 0.000000 8 H 2.130678 1.079670 0.000000 9 H 1.092944 2.116201 2.487750 0.000000 10 H 2.136248 1.082465 1.805374 3.100113 0.000000 11 C 2.964210 2.595163 3.048130 3.643982 2.536444 12 H 3.453440 2.654006 2.895684 4.198000 2.329903 13 H 2.825357 2.638160 2.857776 3.190332 2.988106 14 C 3.276523 3.269386 4.013397 4.056298 3.052299 15 H 3.415829 3.799476 4.588556 4.022601 3.792076 16 H 3.952798 3.813991 4.617240 4.862890 3.301353 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082033 1.806847 0.000000 14 C 1.329831 2.127109 2.124739 0.000000 15 H 2.124739 3.099911 2.514396 1.082033 0.000000 16 H 2.127109 2.523370 3.099911 1.081175 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855696 3.1840205 2.1248171 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2715171677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.816361566538E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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 -0.007323228 0.002141689 0.002881874 2 1 -0.000360537 0.000286090 0.000114966 3 1 -0.001121891 0.000181922 0.000426076 4 6 -0.001371899 0.000171873 0.000300587 5 1 -0.000073953 -0.000074612 -0.000062510 6 6 -0.001371766 -0.000170922 0.000300439 7 6 -0.007323879 -0.002136416 0.002881509 8 1 -0.001121924 -0.000181119 0.000426047 9 1 -0.000073883 0.000074658 -0.000062519 10 1 -0.000360687 -0.000285821 0.000114939 11 6 0.009008893 0.000064267 -0.003233392 12 1 0.000679570 -0.000011460 -0.000250642 13 1 0.000563211 -0.000007855 -0.000176590 14 6 0.009009132 -0.000070715 -0.003233528 15 1 0.000563220 0.000007446 -0.000176593 16 1 0.000679620 0.000010976 -0.000250662 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009132 RMS 0.002603877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39650 # 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 -0.576040 1.490950 0.601157 2 1 0 -0.041535 1.090602 1.452770 3 1 0 -0.531902 2.567925 0.538560 4 6 0 -1.249771 0.733467 -0.271953 5 1 0 -1.812766 1.192524 -1.088882 6 6 0 -1.250293 -0.732625 -0.271954 7 6 0 -0.577084 -1.490589 0.601141 8 1 0 -0.533713 -2.567594 0.538541 9 1 0 -1.813631 -1.191279 -1.088872 10 1 0 -0.042275 -1.090623 1.452743 11 6 0 1.733954 -0.665293 -0.345849 12 1 0 2.096819 -1.262656 0.478930 13 1 0 1.390395 -1.257861 -1.183408 14 6 0 1.734431 0.664152 -0.345805 15 1 0 1.391301 1.257020 -1.183328 16 1 0 2.097723 1.261200 0.479013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082229 0.000000 3 H 1.079695 1.805193 0.000000 4 C 1.337914 2.135896 2.130142 0.000000 5 H 2.115367 3.099620 2.486143 1.093192 0.000000 6 C 2.482181 2.785664 3.473708 1.466092 2.165628 7 C 2.981539 2.770312 4.059247 2.482182 3.403260 8 H 4.059248 3.802690 5.135519 3.473708 4.292198 9 H 3.403261 3.848019 4.292200 2.165628 2.383803 10 H 2.770311 2.181225 3.802688 2.785665 3.848020 11 C 3.298830 3.077427 4.045983 3.296151 4.072199 12 H 3.839461 3.325469 4.646190 3.968375 4.875531 13 H 3.821976 3.809873 4.614871 3.430250 4.034050 14 C 2.630324 2.563354 3.089129 2.985920 3.662505 15 H 2.666371 3.004950 2.895181 2.842529 3.206107 16 H 2.686394 2.356635 2.937005 3.471047 4.213660 6 7 8 9 10 6 C 0.000000 7 C 1.337914 0.000000 8 H 2.130141 1.079695 0.000000 9 H 1.093192 2.115367 2.486143 0.000000 10 H 2.135896 1.082229 1.805193 3.099620 0.000000 11 C 2.985921 2.630361 3.089209 3.662527 2.563363 12 H 3.471012 2.686382 2.937026 4.213635 2.356615 13 H 2.842508 2.666411 2.895290 3.206112 3.004963 14 C 3.296212 3.298895 4.046075 4.072286 3.077449 15 H 3.430351 3.822070 4.614996 4.034189 3.809913 16 H 3.968438 3.839511 4.646253 4.875613 3.325479 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806218 0.000000 14 C 1.329445 2.126993 2.124634 0.000000 15 H 2.124634 3.099939 2.514881 1.081978 0.000000 16 H 2.126993 2.523856 3.099939 1.081098 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675353 3.1300966 2.0988915 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9382570849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000290 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) = 0.802535006667E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 -0.006375111 0.001702269 0.002467876 2 1 -0.000350002 0.000238960 0.000122245 3 1 -0.000955898 0.000135852 0.000354230 4 6 -0.001374411 0.000125549 0.000304863 5 1 -0.000069181 -0.000061307 -0.000053044 6 6 -0.001374280 -0.000124594 0.000304734 7 6 -0.006375616 -0.001697695 0.002467593 8 1 -0.000955911 -0.000135168 0.000354205 9 1 -0.000069121 0.000061350 -0.000053054 10 1 -0.000350128 -0.000238702 0.000122223 11 6 0.007979425 0.000041535 -0.002810056 12 1 0.000631838 -0.000007869 -0.000226493 13 1 0.000513474 -0.000005352 -0.000159338 14 6 0.007979571 -0.000047230 -0.002810141 15 1 0.000513477 0.000004980 -0.000159338 16 1 0.000631873 0.000007420 -0.000226505 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979571 RMS 0.002283970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002497145 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65782 # 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 -0.590806 1.494682 0.606895 2 1 0 -0.051447 1.096868 1.456362 3 1 0 -0.557748 2.572296 0.548053 4 6 0 -1.253224 0.733704 -0.271246 5 1 0 -1.814802 1.190915 -1.090490 6 6 0 -1.253745 -0.732859 -0.271247 7 6 0 -0.591850 -1.494310 0.606879 8 1 0 -0.559561 -2.571947 0.548033 9 1 0 -1.815665 -1.189669 -1.090481 10 1 0 -0.052190 -1.096882 1.456334 11 6 0 1.752663 -0.665141 -0.352357 12 1 0 2.114520 -1.262840 0.472539 13 1 0 1.404648 -1.258071 -1.187756 14 6 0 1.753140 0.663986 -0.352313 15 1 0 1.405554 1.257220 -1.187676 16 1 0 2.115424 1.261371 0.472622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082015 0.000000 3 H 1.079726 1.805063 0.000000 4 C 1.337541 2.135599 2.129637 0.000000 5 H 2.114606 3.099148 2.484597 1.093423 0.000000 6 C 2.484464 2.788916 3.475588 1.466564 2.164914 7 C 2.988992 2.779902 4.067174 2.484464 3.403983 8 H 4.067174 3.813586 5.144243 3.475588 4.291797 9 H 3.403984 3.850601 4.291798 2.164914 2.380584 10 H 2.779902 2.193750 3.813585 2.788917 3.850601 11 C 3.328189 3.103377 4.077958 3.316429 4.088593 12 H 3.865328 3.350752 4.674931 3.985110 4.889125 13 H 3.844510 3.828487 4.640662 3.445496 4.046214 14 C 2.665374 2.591375 3.129299 3.008264 3.681408 15 H 2.694870 3.023160 2.932019 2.860596 3.222504 16 H 2.719585 2.385400 2.978265 3.489922 4.230243 6 7 8 9 10 6 C 0.000000 7 C 1.337541 0.000000 8 H 2.129637 1.079726 0.000000 9 H 1.093423 2.114606 2.484596 0.000000 10 H 2.135599 1.082015 1.805063 3.099148 0.000000 11 C 3.008265 2.665408 3.129376 3.681429 2.591382 12 H 3.489886 2.719571 2.978283 4.230217 2.385378 13 H 2.860575 2.694908 2.932124 3.222508 3.023173 14 C 3.316490 3.328253 4.078047 4.088679 3.103398 15 H 3.445595 3.844602 4.640785 4.046352 3.828525 16 H 3.985172 3.865377 4.674993 4.889207 3.350761 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805691 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124551 3.099943 2.515291 1.081930 0.000000 16 H 2.126884 2.524211 3.099943 1.081035 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511321 3.0764598 2.0731790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6076182757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.790435635683E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.005510361 0.001316451 0.002098365 2 1 -0.000334547 0.000192533 0.000124569 3 1 -0.000800287 0.000098378 0.000290558 4 6 -0.001369977 0.000091898 0.000300817 5 1 -0.000064374 -0.000048972 -0.000045155 6 6 -0.001369857 -0.000090945 0.000300707 7 6 -0.005510721 -0.001312506 0.002098144 8 1 -0.000800284 -0.000097809 0.000290536 9 1 -0.000064322 0.000049013 -0.000045166 10 1 -0.000334648 -0.000192286 0.000124553 11 6 0.007036119 0.000025784 -0.002425339 12 1 0.000580815 -0.000005175 -0.000202558 13 1 0.000462701 -0.000003496 -0.000141040 14 6 0.007036204 -0.000030794 -0.002425388 15 1 0.000462700 0.000003163 -0.000141038 16 1 0.000580837 0.000004762 -0.000202565 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036204 RMS 0.001993561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521681 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91914 # 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 -0.605412 1.497948 0.612496 2 1 0 -0.062275 1.102568 1.460448 3 1 0 -0.582412 2.576033 0.556963 4 6 0 -1.257163 0.733893 -0.270455 5 1 0 -1.816989 1.189465 -1.092088 6 6 0 -1.257684 -0.733045 -0.270456 7 6 0 -0.606458 -1.497566 0.612479 8 1 0 -0.584225 -2.575667 0.556942 9 1 0 -1.817851 -1.188217 -1.092079 10 1 0 -0.063021 -1.102574 1.460420 11 6 0 1.771581 -0.665016 -0.358788 12 1 0 2.133114 -1.262968 0.466000 13 1 0 1.419319 -1.258251 -1.192137 14 6 0 1.772057 0.663848 -0.358744 15 1 0 1.420225 1.257389 -1.192056 16 1 0 2.134019 1.261486 0.466083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079759 1.804973 0.000000 4 C 1.337222 2.135346 2.129176 0.000000 5 H 2.113927 3.098711 2.483168 1.093632 0.000000 6 C 2.486442 2.791864 3.477156 1.466938 2.164242 7 C 2.995514 2.788527 4.074048 2.486442 3.404565 8 H 4.074049 3.823370 5.151700 3.477156 4.291296 9 H 3.404566 3.852939 4.291297 2.164242 2.377682 10 H 2.788526 2.205142 3.823369 2.791865 3.852939 11 C 3.357365 3.130015 4.109048 3.337370 4.105443 12 H 3.891484 3.377043 4.703221 4.002974 4.903609 13 H 3.866894 3.847699 4.665620 3.461458 4.058943 14 C 2.700258 2.620441 3.168358 3.031316 3.700719 15 H 2.723505 3.042623 2.967902 2.879549 3.239470 16 H 2.753513 2.416138 3.019154 3.510123 4.247770 6 7 8 9 10 6 C 0.000000 7 C 1.337222 0.000000 8 H 2.129176 1.079759 0.000000 9 H 1.093633 2.113926 2.483167 0.000000 10 H 2.135346 1.081825 1.804973 3.098711 0.000000 11 C 3.031316 2.700290 3.168432 3.700740 2.620446 12 H 3.510086 2.753498 3.019169 4.247744 2.416114 13 H 2.879528 2.723542 2.968004 3.239473 3.042634 14 C 3.337430 3.357427 4.109136 4.105529 3.130035 15 H 3.461556 3.866984 4.665740 4.059079 3.847736 16 H 4.003036 3.891531 4.703280 4.903692 3.377051 11 12 13 14 15 11 C 0.000000 12 H 1.080984 0.000000 13 H 1.081890 1.805254 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124484 3.099929 2.515640 1.081890 0.000000 16 H 2.126778 2.524454 3.099929 1.080984 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364321 3.0231210 2.0476914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2801273316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000179 0.000000 0.000013 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) = 0.779904969274E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-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 -0.004728755 0.000983838 0.001771580 2 1 -0.000314729 0.000148816 0.000122460 3 1 -0.000659173 0.000068819 0.000235824 4 6 -0.001355496 0.000067254 0.000288985 5 1 -0.000060311 -0.000037791 -0.000038070 6 6 -0.001355387 -0.000066310 0.000288893 7 6 -0.004728982 -0.000980459 0.001771408 8 1 -0.000659160 -0.000068351 0.000235805 9 1 -0.000060268 0.000037830 -0.000038081 10 1 -0.000314805 -0.000148585 0.000122448 11 6 0.006177148 0.000014984 -0.002078456 12 1 0.000528631 -0.000003207 -0.000179529 13 1 0.000412729 -0.000002122 -0.000122628 14 6 0.006177191 -0.000019374 -0.002078479 15 1 0.000412724 0.000001826 -0.000122625 16 1 0.000528643 0.000002832 -0.000179533 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177191 RMS 0.001732081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002509077 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18045 # 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 -0.619829 1.500716 0.617948 2 1 0 -0.073960 1.107552 1.464966 3 1 0 -0.605697 2.579131 0.565293 4 6 0 -1.261641 0.734042 -0.269588 5 1 0 -1.819381 1.188202 -1.093663 6 6 0 -1.262162 -0.733191 -0.269590 7 6 0 -0.620875 -1.500323 0.617931 8 1 0 -0.607510 -2.578748 0.565272 9 1 0 -1.820241 -1.186953 -1.093655 10 1 0 -0.074709 -1.107550 1.464938 11 6 0 1.790718 -0.664914 -0.365127 12 1 0 2.152562 -1.263049 0.459340 13 1 0 1.434343 -1.258406 -1.196498 14 6 0 1.791195 0.663732 -0.365084 15 1 0 1.435249 1.257534 -1.196417 16 1 0 2.153467 1.261553 0.459422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804910 0.000000 4 C 1.336949 2.135128 2.128766 0.000000 5 H 2.113339 3.098319 2.481905 1.093817 0.000000 6 C 2.488102 2.794430 3.478427 1.467232 2.163640 7 C 3.001039 2.795996 4.079822 2.488102 3.405016 8 H 4.079823 3.831832 5.157880 3.478427 4.290758 9 H 3.405016 3.854969 4.290759 2.163640 2.375154 10 H 2.795996 2.215102 3.831830 2.794431 3.854969 11 C 3.386314 3.157198 4.139120 3.359032 4.122816 12 H 3.917870 3.404179 4.730916 4.022000 4.919022 13 H 3.889035 3.867315 4.689602 3.478123 4.072246 14 C 2.734946 2.650446 3.206158 3.055138 3.720504 15 H 2.752164 3.063196 3.002616 2.899357 3.256989 16 H 2.788100 2.448728 3.059445 3.531669 4.266260 6 7 8 9 10 6 C 0.000000 7 C 1.336949 0.000000 8 H 2.128766 1.079793 0.000000 9 H 1.093817 2.113339 2.481904 0.000000 10 H 2.135128 1.081660 1.804910 3.098319 0.000000 11 C 3.055137 2.734976 3.206228 3.720524 2.650450 12 H 3.531632 2.788082 3.059458 4.266233 2.448702 13 H 2.899336 2.752199 3.002715 3.256993 3.063207 14 C 3.359091 3.386374 4.139205 4.122901 3.157216 15 H 3.478220 3.889123 4.689720 4.072381 3.867351 16 H 4.022062 3.917915 4.730974 4.919104 3.404186 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804898 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124431 3.099904 2.515941 1.081856 0.000000 16 H 2.126675 2.524603 3.099904 1.080946 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235010 2.9701155 2.0224465 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9563532584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.770783727322E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.004029348 0.000704070 0.001485078 2 1 -0.000291133 0.000109476 0.000116410 3 1 -0.000535168 0.000046147 0.000190106 4 6 -0.001328481 0.000049037 0.000270732 5 1 -0.000057454 -0.000027960 -0.000031305 6 6 -0.001328380 -0.000048110 0.000270652 7 6 -0.004029463 -0.000701194 0.001484947 8 1 -0.000535149 -0.000045769 0.000190091 9 1 -0.000057420 0.000027997 -0.000031314 10 1 -0.000291186 -0.000109263 0.000116401 11 6 0.005399818 0.000007667 -0.001768226 12 1 0.000476956 -0.000001801 -0.000157903 13 1 0.000364812 -0.000001094 -0.000104768 14 6 0.005399828 -0.000011500 -0.001768230 15 1 0.000364805 0.000000833 -0.000104765 16 1 0.000476962 0.000001463 -0.000157904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399828 RMS 0.001498565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002464503 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44176 # 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 -0.634021 1.502960 0.623239 2 1 0 -0.086395 1.111699 1.469825 3 1 0 -0.627483 2.581599 0.573078 4 6 0 -1.266697 0.734159 -0.268654 5 1 0 -1.822054 1.187150 -1.095185 6 6 0 -1.267217 -0.733304 -0.268657 7 6 0 -0.635067 -1.502558 0.623221 8 1 0 -0.629296 -2.581201 0.573056 9 1 0 -1.822913 -1.185900 -1.095177 10 1 0 -0.087146 -1.111688 1.469796 11 6 0 1.810077 -0.664829 -0.371358 12 1 0 2.172822 -1.263092 0.452583 13 1 0 1.449654 -1.258542 -1.200787 14 6 0 1.810553 0.663633 -0.371315 15 1 0 1.450559 1.257659 -1.200706 16 1 0 2.173728 1.261582 0.452666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079824 1.804865 0.000000 4 C 1.336716 2.134937 2.128413 0.000000 5 H 2.112852 3.097980 2.480845 1.093973 0.000000 6 C 2.489437 2.796551 3.479420 1.467463 2.163132 7 C 3.005518 2.802163 4.084472 2.489437 3.405347 8 H 4.084472 3.838808 5.162800 3.479420 4.290241 9 H 3.405347 3.856642 4.290242 2.163132 2.373050 10 H 2.802163 2.223387 3.838807 2.796551 3.856643 11 C 3.414989 3.184747 4.168087 3.381457 4.140788 12 H 3.944431 3.431979 4.757928 4.042213 4.935414 13 H 3.910840 3.887114 4.712513 3.495467 4.086152 14 C 2.769395 2.681226 3.242606 3.079769 3.740842 15 H 2.780724 3.084683 3.036015 2.919975 3.275073 16 H 2.823262 2.482989 3.098988 3.554574 4.285750 6 7 8 9 10 6 C 0.000000 7 C 1.336716 0.000000 8 H 2.128413 1.079824 0.000000 9 H 1.093973 2.112852 2.480844 0.000000 10 H 2.134938 1.081520 1.804865 3.097980 0.000000 11 C 3.079768 2.769423 3.242674 3.740861 2.681228 12 H 3.554537 2.823244 3.098998 4.285723 2.482963 13 H 2.919954 2.780758 3.036112 3.275077 3.084694 14 C 3.381515 3.415047 4.168170 4.140873 3.184763 15 H 3.495563 3.910926 4.712628 4.086286 3.887148 16 H 4.042274 3.944475 4.757984 4.935496 3.431984 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126574 2.524674 3.099873 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): 4.0123831 2.9175052 1.9974643 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6368764201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.762916123140E-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 -0.003410286 0.000476319 0.001235815 2 1 -0.000264538 0.000075773 0.000107062 3 1 -0.000429409 0.000029215 0.000152825 4 6 -0.001287579 0.000035455 0.000248134 5 1 -0.000055936 -0.000019641 -0.000024659 6 6 -0.001287490 -0.000034557 0.000248069 7 6 -0.003410309 -0.000473887 0.001235712 8 1 -0.000429385 -0.000028912 0.000152813 9 1 -0.000055910 0.000019679 -0.000024667 10 1 -0.000264571 -0.000075580 0.000107055 11 6 0.004700852 0.000002771 -0.001493164 12 1 0.000427116 -0.000000807 -0.000138032 13 1 0.000319745 -0.000000306 -0.000087890 14 6 0.004700843 -0.000006103 -0.001493157 15 1 0.000319738 0.000000078 -0.000087886 16 1 0.000427119 0.000000504 -0.000138031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700852 RMS 0.001291677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002401329 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70307 # 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 -0.647952 1.504676 0.628351 2 1 0 -0.099423 1.114935 1.474905 3 1 0 -0.647732 2.583462 0.580368 4 6 0 -1.272357 0.734251 -0.267664 5 1 0 -1.825115 1.186325 -1.096602 6 6 0 -1.272877 -0.733393 -0.267666 7 6 0 -0.648999 -1.504263 0.628332 8 1 0 -0.649544 -2.583048 0.580345 9 1 0 -1.825973 -1.185073 -1.096594 10 1 0 -0.100175 -1.114914 1.474876 11 6 0 1.829649 -0.664759 -0.377456 12 1 0 2.193863 -1.263104 0.445752 13 1 0 1.465177 -1.258661 -1.204948 14 6 0 1.830126 0.663550 -0.377413 15 1 0 1.466082 1.257766 -1.204867 16 1 0 2.194768 1.261579 0.445834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.079852 1.804829 0.000000 4 C 1.336517 2.134769 2.128120 0.000000 5 H 2.112468 3.097702 2.480010 1.094098 0.000000 6 C 2.490447 2.798189 3.480156 1.467643 2.162734 7 C 3.008939 2.806941 4.088006 2.490447 3.405571 8 H 4.088007 3.844210 5.166510 3.480156 4.289790 9 H 3.405571 3.857929 4.289791 2.162734 2.371398 10 H 2.806941 2.229850 3.844210 2.798190 3.857929 11 C 3.443342 3.212456 4.195925 3.404662 4.159446 12 H 3.971129 3.460258 4.784230 4.063628 4.952852 13 H 3.932217 3.906858 4.734305 3.513444 4.100698 14 C 2.803556 2.712561 3.277680 3.105228 3.761823 15 H 2.809055 3.106828 3.068019 2.941337 3.293752 16 H 2.858928 2.518691 3.137719 3.578842 4.306302 6 7 8 9 10 6 C 0.000000 7 C 1.336517 0.000000 8 H 2.128120 1.079852 0.000000 9 H 1.094098 2.112468 2.480009 0.000000 10 H 2.134769 1.081404 1.804829 3.097702 0.000000 11 C 3.105227 2.803582 3.277746 3.761842 2.712562 12 H 3.578805 2.858908 3.137727 4.306274 2.518663 13 H 2.941317 2.809088 3.068113 3.293755 3.106838 14 C 3.404720 3.443399 4.196005 4.159529 3.212471 15 H 3.513539 3.932301 4.734418 4.100831 3.906891 16 H 4.063688 3.971171 4.784283 4.952933 3.460262 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804387 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.124357 3.099838 2.516427 1.081805 0.000000 16 H 2.126476 2.524684 3.099838 1.080898 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030855 2.8653755 1.9727614 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3222214924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.756153607904E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.002868519 0.000298702 0.001020257 2 1 -0.000235951 0.000048472 0.000095275 3 1 -0.000341665 0.000016930 0.000122871 4 6 -0.001232894 0.000025268 0.000223686 5 1 -0.000055602 -0.000012929 -0.000018170 6 6 -0.001232815 -0.000024407 0.000223635 7 6 -0.002868471 -0.000296657 0.001020177 8 1 -0.000341640 -0.000016689 0.000122861 9 1 -0.000055581 0.000012965 -0.000018176 10 1 -0.000235968 -0.000048300 0.000095269 11 6 0.004076475 -0.000000491 -0.001251471 12 1 0.000380125 -0.000000095 -0.000120155 13 1 0.000277967 0.000000326 -0.000072227 14 6 0.004076455 -0.000002396 -0.001251456 15 1 0.000277959 -0.000000524 -0.000072223 16 1 0.000380124 -0.000000174 -0.000120153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076475 RMS 0.001109734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335386 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.96438 # 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 -0.661591 1.505881 0.633259 2 1 0 -0.112845 1.117248 1.480063 3 1 0 -0.666484 2.584763 0.587217 4 6 0 -1.278634 0.734323 -0.266621 5 1 0 -1.828686 1.185728 -1.097845 6 6 0 -1.279154 -0.733460 -0.266623 7 6 0 -0.662637 -1.505459 0.633240 8 1 0 -0.668295 -2.584337 0.587194 9 1 0 -1.829543 -1.184473 -1.097838 10 1 0 -0.113598 -1.117218 1.480033 11 6 0 1.849422 -0.664701 -0.383398 12 1 0 2.215663 -1.263094 0.438860 13 1 0 1.480824 -1.258765 -1.208919 14 6 0 1.849898 0.663478 -0.383355 15 1 0 1.481729 1.257860 -1.208838 16 1 0 2.216568 1.261554 0.438943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079875 1.804796 0.000000 4 C 1.336349 2.134619 2.127886 0.000000 5 H 2.112186 3.097485 2.479405 1.094193 0.000000 6 C 2.491148 2.799341 3.480663 1.467783 2.162452 7 C 3.011340 2.810333 4.090483 2.491148 3.405703 8 H 4.090483 3.848048 5.169101 3.480663 4.289435 9 H 3.405703 3.858827 4.289436 2.162452 2.370201 10 H 2.810333 2.234467 3.848047 2.799341 3.858827 11 C 3.471340 3.240111 4.222665 3.428650 4.178876 12 H 3.997950 3.488851 4.809864 4.086257 4.971414 13 H 3.953079 3.926302 4.754972 3.531988 4.115914 14 C 2.837379 2.744193 3.311424 3.131511 3.783547 15 H 2.837015 3.129317 3.098597 2.963354 3.313061 16 H 2.895040 2.555567 3.175667 3.604474 4.327996 6 7 8 9 10 6 C 0.000000 7 C 1.336349 0.000000 8 H 2.127886 1.079875 0.000000 9 H 1.094193 2.112186 2.479405 0.000000 10 H 2.134620 1.081311 1.804796 3.097485 0.000000 11 C 3.131509 2.837404 3.311487 3.783565 2.744193 12 H 3.604437 2.895019 3.175673 4.327969 2.555539 13 H 2.963334 2.837047 3.098690 3.313064 3.129326 14 C 3.428706 3.471394 4.222743 4.178958 3.240125 15 H 3.532081 3.953161 4.755082 4.116046 3.926333 16 H 4.086316 3.997991 4.809916 4.971495 3.488853 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126382 2.524648 3.099803 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): 3.9955625 2.8138279 1.9483449 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0127730649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750357859324E-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 -0.002399617 0.000167766 0.000834622 2 1 -0.000206526 0.000027773 0.000082058 3 1 -0.000270592 0.000008363 0.000098837 4 6 -0.001165994 0.000017602 0.000199829 5 1 -0.000056085 -0.000007811 -0.000012023 6 6 -0.001165925 -0.000016788 0.000199789 7 6 -0.002399518 -0.000166057 0.000834560 8 1 -0.000270567 -0.000008173 0.000098828 9 1 -0.000056069 0.000007848 -0.000012028 10 1 -0.000206531 -0.000027623 0.000082054 11 6 0.003522385 -0.000002700 -0.001041004 12 1 0.000336696 0.000000448 -0.000104423 13 1 0.000239647 0.000000875 -0.000057847 14 6 0.003522363 0.000000206 -0.001040988 15 1 0.000239640 -0.000001045 -0.000057843 16 1 0.000336693 -0.000000686 -0.000104420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522385 RMS 0.000950754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22569 # 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 -0.674910 1.506624 0.637932 2 1 0 -0.126438 1.118699 1.485145 3 1 0 -0.683845 2.585572 0.593661 4 6 0 -1.285527 0.734379 -0.265523 5 1 0 -1.832898 1.185343 -1.098841 6 6 0 -1.286046 -0.733511 -0.265526 7 6 0 -0.675955 -1.506192 0.637912 8 1 0 -0.685654 -2.585133 0.593637 9 1 0 -1.833754 -1.184085 -1.098834 10 1 0 -0.127191 -1.118658 1.485116 11 6 0 1.869376 -0.664653 -0.389158 12 1 0 2.238226 -1.263067 0.431912 13 1 0 1.496490 -1.258858 -1.212631 14 6 0 1.869852 0.663415 -0.389115 15 1 0 1.497393 1.257941 -1.212549 16 1 0 2.239131 1.261511 0.431995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336206 2.134486 2.127707 0.000000 5 H 2.111999 3.097327 2.479018 1.094259 0.000000 6 C 2.491571 2.800039 3.480972 1.467890 2.162282 7 C 3.012815 2.812440 4.092011 2.491571 3.405758 8 H 4.092011 3.850439 5.170706 3.480972 4.289189 9 H 3.405758 3.859364 4.289189 2.162282 2.369428 10 H 2.812440 2.237357 3.850439 2.800040 3.859364 11 C 3.498964 3.267512 4.248392 3.453402 4.199163 12 H 4.024921 3.517634 4.834944 4.110115 4.991189 13 H 3.973342 3.945208 4.774535 3.551003 4.131814 14 C 2.870825 2.775844 3.343935 3.158596 3.806111 15 H 2.864441 3.151789 3.127747 2.985904 3.333023 16 H 2.931574 2.593346 3.212952 3.631476 4.350941 6 7 8 9 10 6 C 0.000000 7 C 1.336206 0.000000 8 H 2.127707 1.079894 0.000000 9 H 1.094259 2.111999 2.479018 0.000000 10 H 2.134486 1.081239 1.804762 3.097327 0.000000 11 C 3.158594 2.870849 3.343996 3.806129 2.775843 12 H 3.631439 2.931552 3.212957 4.350913 2.593317 13 H 2.985884 2.864472 3.127837 3.333026 3.151798 14 C 3.453458 3.499016 4.248468 4.199245 3.267523 15 H 3.551094 3.973422 4.774644 4.131944 3.945237 16 H 4.110173 4.024960 4.834994 4.991269 3.517634 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081772 1.804083 0.000000 14 C 1.328069 2.126292 2.124315 0.000000 15 H 2.124314 3.099769 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897083 2.7629704 1.9242068 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7087065199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.745402761466E-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 -0.001997811 0.000078237 0.000675201 2 1 -0.000177424 0.000013312 0.000068429 3 1 -0.000214089 0.000002754 0.000079307 4 6 -0.001089627 0.000011838 0.000178443 5 1 -0.000056937 -0.000004172 -0.000006448 6 6 -0.001089567 -0.000011077 0.000178412 7 6 -0.001997687 -0.000076813 0.000675153 8 1 -0.000214066 -0.000002604 0.000079300 9 1 -0.000056926 0.000004210 -0.000006452 10 1 -0.000177419 -0.000013184 0.000068425 11 6 0.003033746 -0.000004282 -0.000859298 12 1 0.000297264 0.000000924 -0.000090915 13 1 0.000204784 0.000001406 -0.000044684 14 6 0.003033721 0.000002135 -0.000859279 15 1 0.000204777 -0.000001552 -0.000044680 16 1 0.000297260 -0.000001134 -0.000090912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033746 RMS 0.000812566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248250 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48700 # 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 -0.687889 1.506979 0.642333 2 1 0 -0.139973 1.119412 1.489999 3 1 0 -0.699962 2.585977 0.599701 4 6 0 -1.293025 0.734422 -0.264359 5 1 0 -1.837882 1.185138 -1.099511 6 6 0 -1.293544 -0.733550 -0.264362 7 6 0 -0.688934 -1.506538 0.642313 8 1 0 -0.701769 -2.585527 0.599676 9 1 0 -1.838737 -1.183877 -1.099505 10 1 0 -0.140726 -1.119362 1.489969 11 6 0 1.889494 -0.664613 -0.394710 12 1 0 2.261587 -1.263029 0.424897 13 1 0 1.512041 -1.258938 -1.216000 14 6 0 1.889969 0.663361 -0.394666 15 1 0 1.512944 1.258011 -1.215918 16 1 0 2.262491 1.261456 0.424980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336085 2.134366 2.127576 0.000000 5 H 2.111892 3.097221 2.478817 1.094300 0.000000 6 C 2.491763 2.800353 3.481121 1.467972 2.162208 7 C 3.013518 2.813458 4.092752 2.491763 3.405753 8 H 4.092752 3.851605 5.171504 3.481121 4.289045 9 H 3.405753 3.859595 4.289045 2.162208 2.369016 10 H 2.813458 2.238775 3.851605 2.800353 3.859595 11 C 3.526212 3.294482 4.273227 3.478896 4.220385 12 H 4.052115 3.546542 4.859648 4.135233 5.012284 13 H 3.992918 3.963349 4.793026 3.570365 4.148381 14 C 2.903862 2.807243 3.375346 3.186453 3.829613 15 H 2.891150 3.173851 3.155458 3.008832 3.353639 16 H 2.968547 2.631783 3.249771 3.659870 4.375267 6 7 8 9 10 6 C 0.000000 7 C 1.336085 0.000000 8 H 2.127576 1.079907 0.000000 9 H 1.094300 2.111892 2.478817 0.000000 10 H 2.134366 1.081184 1.804725 3.097221 0.000000 11 C 3.186451 2.903884 3.375405 3.829631 2.807241 12 H 3.659833 2.968524 3.249773 4.375239 2.631753 13 H 3.008812 2.891180 3.155546 3.353642 3.173860 14 C 3.478951 3.526263 4.273301 4.220466 3.294492 15 H 3.570455 3.992996 4.793132 4.148510 3.963376 16 H 4.135291 4.052152 4.859695 5.012363 3.546541 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126208 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099739 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 2.7129088 1.9003238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4099692989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.741175241694E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-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 -0.001656325 0.000023127 0.000538686 2 1 -0.000149640 0.000004243 0.000055246 3 1 -0.000169716 -0.000000534 0.000063107 4 6 -0.001007221 0.000007477 0.000160472 5 1 -0.000057742 -0.000001802 -0.000001622 6 6 -0.001007172 -0.000006773 0.000160450 7 6 -0.001656189 -0.000021946 0.000538647 8 1 -0.000169695 0.000000654 0.000063102 9 1 -0.000057735 0.000001840 -0.000001625 10 1 -0.000149631 -0.000004134 0.000055242 11 6 0.002605314 -0.000005570 -0.000703633 12 1 0.000261977 0.000001430 -0.000079667 13 1 0.000173260 0.000001995 -0.000032565 14 6 0.002605290 0.000003727 -0.000703614 15 1 0.000173253 -0.000002118 -0.000032561 16 1 0.000261973 -0.000001615 -0.000079664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605314 RMS 0.000692954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261778 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74831 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700513 1.507044 0.646417 2 1 0 -0.153225 1.119568 1.494479 3 1 0 -0.715000 2.586081 0.605304 4 6 0 -1.301114 0.734457 -0.263109 5 1 0 -1.843761 1.185072 -1.099781 6 6 0 -1.301632 -0.733579 -0.263112 7 6 0 -0.701556 -1.506594 0.646397 8 1 0 -0.716805 -2.585620 0.605279 9 1 0 -1.844616 -1.183807 -1.099775 10 1 0 -0.153977 -1.119508 1.494448 11 6 0 1.909757 -0.664580 -0.400025 12 1 0 2.285820 -1.262985 0.417784 13 1 0 1.527313 -1.259008 -1.218922 14 6 0 1.910232 0.663314 -0.399981 15 1 0 1.528216 1.258070 -1.218840 16 1 0 2.286724 1.261395 0.417867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335983 2.134262 2.127483 0.000000 5 H 2.111846 3.097158 2.478759 1.094322 0.000000 6 C 2.491782 2.800377 3.481153 1.468036 2.162207 7 C 3.013638 2.813651 4.092903 2.491782 3.405707 8 H 4.092904 3.851846 5.171702 3.481153 4.288984 9 H 3.405707 3.859597 4.288984 2.162207 2.368880 10 H 2.813651 2.239075 3.851845 2.800378 3.859597 11 C 3.553097 3.320877 4.297305 3.505102 4.242613 12 H 4.079647 3.575580 4.884198 4.161668 5.034822 13 H 4.011701 3.980500 4.810455 3.589914 4.165557 14 C 2.936464 2.838134 3.405800 3.215049 3.854143 15 H 2.916917 3.195078 3.181687 3.031946 3.374868 16 H 3.006021 2.670685 3.286376 3.689712 4.401135 6 7 8 9 10 6 C 0.000000 7 C 1.335983 0.000000 8 H 2.127483 1.079917 0.000000 9 H 1.094322 2.111846 2.478759 0.000000 10 H 2.134262 1.081143 1.804684 3.097158 0.000000 11 C 3.215046 2.936485 3.405857 3.854161 2.838130 12 H 3.689675 3.005998 3.286377 4.401108 2.670655 13 H 3.031927 2.916946 3.181773 3.374871 3.195086 14 C 3.505155 3.553146 4.297377 4.242694 3.320884 15 H 3.590002 4.011778 4.810560 4.165685 3.980525 16 H 4.161724 4.079682 4.884244 5.034900 3.575576 11 12 13 14 15 11 C 0.000000 12 H 1.080890 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126131 2.524380 3.099713 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823256 2.6637409 1.8766622 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1163409480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737575051384E-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=1.43D-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 -0.001367854 -0.000005693 0.000422303 2 1 -0.000123922 -0.000000613 0.000043106 3 1 -0.000135044 -0.000002089 0.000049435 4 6 -0.000922350 0.000004167 0.000145897 5 1 -0.000058200 -0.000000428 0.000002369 6 6 -0.000922311 -0.000003524 0.000145883 7 6 -0.001367721 0.000006669 0.000422271 8 1 -0.000135026 0.000002184 0.000049431 9 1 -0.000058196 0.000000467 0.000002369 10 1 -0.000123910 0.000000704 0.000043102 11 6 0.002231571 -0.000006839 -0.000571155 12 1 0.000230774 0.000002078 -0.000070721 13 1 0.000144938 0.000002730 -0.000021219 14 6 0.002231550 0.000005261 -0.000571137 15 1 0.000144932 -0.000002834 -0.000021216 16 1 0.000230769 -0.000002240 -0.000070718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231571 RMS 0.000589785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394157 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00962 # 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 -0.712764 1.506921 0.650136 2 1 0 -0.165982 1.119361 1.498447 3 1 0 -0.729113 2.585991 0.610408 4 6 0 -1.309778 0.734484 -0.261749 5 1 0 -1.850655 1.185097 -1.099581 6 6 0 -1.310295 -0.733600 -0.261752 7 6 0 -0.713806 -1.506462 0.650115 8 1 0 -0.730917 -2.585520 0.610383 9 1 0 -1.851509 -1.183828 -1.099574 10 1 0 -0.166731 -1.119292 1.498416 11 6 0 1.930146 -0.664552 -0.405075 12 1 0 2.311049 -1.262938 0.410520 13 1 0 1.542098 -1.259068 -1.221269 14 6 0 1.930622 0.663272 -0.405031 15 1 0 1.543000 1.258119 -1.221186 16 1 0 2.311953 1.261331 0.410604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081113 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478794 1.094332 0.000000 6 C 2.491690 2.800218 3.481109 1.468084 2.162254 7 C 3.013383 2.813313 4.092674 2.491690 3.405635 8 H 4.092674 3.851487 5.171511 3.481109 4.288979 9 H 3.405635 3.859455 4.288979 2.162254 2.368925 10 H 2.813313 2.238654 3.851487 2.800219 3.859456 11 C 3.579629 3.346565 4.320752 3.531990 4.265911 12 H 4.107674 3.604805 4.908849 4.189514 5.058959 13 H 4.029548 3.996413 4.826792 3.609449 4.183243 14 C 2.968604 2.868273 3.435426 3.244347 3.879788 15 H 2.941466 3.215008 3.206319 3.055005 3.396618 16 H 3.044110 2.709930 3.323060 3.721096 4.428744 6 7 8 9 10 6 C 0.000000 7 C 1.335896 0.000000 8 H 2.127418 1.079925 0.000000 9 H 1.094332 2.111841 2.478794 0.000000 10 H 2.134172 1.081114 1.804642 3.097127 0.000000 11 C 3.244344 2.968623 3.435481 3.879806 2.868268 12 H 3.721060 3.044086 3.323060 4.428717 2.709898 13 H 3.054986 2.941494 3.206404 3.396622 3.215015 14 C 3.532042 3.579676 4.320822 4.265991 3.346570 15 H 3.609536 4.029622 4.826894 4.183370 3.996436 16 H 4.189570 4.107708 4.908893 5.059037 3.604799 11 12 13 14 15 11 C 0.000000 12 H 1.080901 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126060 2.124284 0.000000 15 H 2.124284 3.099692 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804001 2.6155557 1.8531877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8275687601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.734513789374E-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 -0.001125142 -0.000016597 0.000323790 2 1 -0.000100726 -0.000002552 0.000032310 3 1 -0.000107901 -0.000002470 0.000037847 4 6 -0.000838257 0.000001666 0.000133980 5 1 -0.000058148 0.000000240 0.000005549 6 6 -0.000838226 -0.000001082 0.000133972 7 6 -0.001125020 0.000017401 0.000323764 8 1 -0.000107885 0.000002546 0.000037844 9 1 -0.000058146 -0.000000201 0.000005549 10 1 -0.000100714 0.000002626 0.000032307 11 6 0.001907010 -0.000008368 -0.000459019 12 1 0.000203388 0.000003013 -0.000064175 13 1 0.000119698 0.000003744 -0.000010273 14 6 0.001906994 0.000007019 -0.000459003 15 1 0.000119691 -0.000003830 -0.000010270 16 1 0.000203383 -0.000003155 -0.000064173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907010 RMS 0.000501106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829050 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.27092 # 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 -0.724620 1.506704 0.653436 2 1 0 -0.178038 1.118977 1.501774 3 1 0 -0.742428 2.585802 0.614942 4 6 0 -1.319007 0.734506 -0.260257 5 1 0 -1.858675 1.185170 -1.098843 6 6 0 -1.319524 -0.733615 -0.260260 7 6 0 -0.725661 -1.506236 0.653415 8 1 0 -0.744230 -2.585321 0.614916 9 1 0 -1.859529 -1.183895 -1.098836 10 1 0 -0.178786 -1.118899 1.501743 11 6 0 1.950639 -0.664529 -0.409825 12 1 0 2.337453 -1.262892 0.403021 13 1 0 1.556130 -1.259116 -1.222874 14 6 0 1.951114 0.663234 -0.409781 15 1 0 1.557031 1.258157 -1.222791 16 1 0 2.338356 1.261266 0.403105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478878 1.094334 0.000000 6 C 2.491542 2.799974 3.481027 1.468121 2.162324 7 C 3.012941 2.812712 4.092253 2.491542 3.405554 8 H 4.092253 3.850833 5.171123 3.481027 4.289005 9 H 3.405554 3.859250 4.289005 2.162324 2.369066 10 H 2.812712 2.237877 3.850833 2.799974 3.859250 11 C 3.605799 3.371405 4.343663 3.559530 4.290339 12 H 4.136382 3.634316 4.933864 4.218914 5.084888 13 H 4.046247 4.010782 4.841934 3.628715 4.201287 14 C 3.000237 2.897418 3.464316 3.274314 3.906625 15 H 2.964445 3.233124 3.229150 3.077707 3.418734 16 H 3.082974 2.749465 3.360134 3.754175 4.458330 6 7 8 9 10 6 C 0.000000 7 C 1.335821 0.000000 8 H 2.127372 1.079931 0.000000 9 H 1.094334 2.111858 2.478878 0.000000 10 H 2.134099 1.081093 1.804600 3.097116 0.000000 11 C 3.274311 3.000255 3.464369 3.906642 2.897412 12 H 3.754139 3.082950 3.360132 4.458303 2.749433 13 H 3.077688 2.964472 3.229233 3.418738 3.233130 14 C 3.559582 3.605844 4.343731 4.290418 3.371409 15 H 3.628801 4.046319 4.842034 4.201413 4.010803 16 H 4.218968 4.136414 4.933906 5.084966 3.634308 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125998 2.524158 3.099679 1.080917 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794202 2.5684379 1.8298790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5435515747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.731913568953E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-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 -0.000921441 -0.000017156 0.000241175 2 1 -0.000080267 -0.000002773 0.000022912 3 1 -0.000086492 -0.000002187 0.000028131 4 6 -0.000757560 -0.000000167 0.000123732 5 1 -0.000057533 0.000000468 0.000008028 6 6 -0.000757536 0.000000694 0.000123729 7 6 -0.000921334 0.000017815 0.000241152 8 1 -0.000086478 0.000002248 0.000028129 9 1 -0.000057534 -0.000000429 0.000008029 10 1 -0.000080254 0.000002832 0.000022908 11 6 0.001626349 -0.000010502 -0.000364509 12 1 0.000179392 0.000004445 -0.000060265 13 1 0.000097487 0.000005232 0.000000801 14 6 0.001626337 0.000009353 -0.000364494 15 1 0.000097479 -0.000005303 0.000000804 16 1 0.000179386 -0.000004570 -0.000060262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626349 RMS 0.000425174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003978885 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53222 # 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 -0.736045 1.506464 0.656263 2 1 0 -0.189196 1.118556 1.504329 3 1 0 -0.755026 2.585586 0.618838 4 6 0 -1.328796 0.734524 -0.258615 5 1 0 -1.867931 1.185257 -1.097507 6 6 0 -1.329313 -0.733626 -0.258618 7 6 0 -0.737084 -1.505988 0.656242 8 1 0 -0.756826 -2.585096 0.618812 9 1 0 -1.868785 -1.183976 -1.097500 10 1 0 -0.189942 -1.118470 1.504296 11 6 0 1.971202 -0.664511 -0.414234 12 1 0 2.365267 -1.262849 0.395166 13 1 0 1.569067 -1.259153 -1.223519 14 6 0 1.971677 0.663201 -0.414190 15 1 0 1.569969 1.258184 -1.223435 16 1 0 2.366170 1.261203 0.395250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335757 2.134043 2.127338 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491381 2.799719 3.480934 1.468150 2.162396 7 C 3.012453 2.812057 4.091784 2.491381 3.405474 8 H 4.091784 3.850115 5.170682 3.480934 4.289040 9 H 3.405474 3.859040 4.289040 2.162396 2.369233 10 H 2.812057 2.237026 3.850115 2.799720 3.859040 11 C 3.631567 3.395221 4.366083 3.587688 4.315952 12 H 4.165981 3.664234 4.959507 4.250062 5.112852 13 H 4.061497 4.023200 4.855688 3.647383 4.219476 14 C 3.031290 2.925309 3.492509 3.304907 3.934724 15 H 2.985399 3.248823 3.249856 3.099667 3.440978 16 H 3.122822 2.789318 3.397918 3.789156 4.490179 6 7 8 9 10 6 C 0.000000 7 C 1.335757 0.000000 8 H 2.127337 1.079937 0.000000 9 H 1.094334 2.111883 2.478975 0.000000 10 H 2.134043 1.081079 1.804559 3.097120 0.000000 11 C 3.304905 3.031306 3.492559 3.934742 2.925300 12 H 3.789121 3.122797 3.397915 4.490153 2.789284 13 H 3.099649 2.985425 3.249937 3.440983 3.248828 14 C 3.587738 3.631610 4.366149 4.316031 3.395223 15 H 3.647467 4.061568 4.855786 4.219601 4.023219 16 H 4.250116 4.166011 4.959547 5.112929 3.664223 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125944 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792884 2.5224769 1.8067390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2645232731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729705649251E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-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 -0.000750829 -0.000013264 0.000172538 2 1 -0.000062583 -0.000002202 0.000014776 3 1 -0.000069426 -0.000001649 0.000020157 4 6 -0.000682096 -0.000001357 0.000114353 5 1 -0.000056375 0.000000453 0.000009991 6 6 -0.000682081 0.000001831 0.000114357 7 6 -0.000750735 0.000013803 0.000172515 8 1 -0.000069415 0.000001698 0.000020156 9 1 -0.000056378 -0.000000416 0.000009994 10 1 -0.000062571 0.000002248 0.000014771 11 6 0.001384687 -0.000013740 -0.000285113 12 1 0.000158175 0.000006701 -0.000059460 13 1 0.000078394 0.000007505 0.000012758 14 6 0.001384679 0.000012761 -0.000285099 15 1 0.000078386 -0.000007563 0.000012761 16 1 0.000158169 -0.000006810 -0.000059457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384687 RMS 0.000360461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006563717 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79351 # 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 -0.746985 1.506245 0.658562 2 1 0 -0.199249 1.118182 1.505974 3 1 0 -0.766943 2.585387 0.622045 4 6 0 -1.339143 0.734538 -0.256816 5 1 0 -1.878530 1.185337 -1.095512 6 6 0 -1.339660 -0.733634 -0.256819 7 6 0 -0.748023 -1.505762 0.658541 8 1 0 -0.768742 -2.584889 0.622019 9 1 0 -1.879385 -1.184048 -1.095505 10 1 0 -0.199993 -1.118088 1.505941 11 6 0 1.991785 -0.664496 -0.418253 12 1 0 2.394791 -1.262811 0.386786 13 1 0 1.580480 -1.259176 -1.222922 14 6 0 1.992260 0.663171 -0.418209 15 1 0 1.581381 1.258200 -1.222838 16 1 0 2.395694 1.261144 0.386871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162460 7 C 3.012007 2.811472 4.091355 2.491234 3.405402 8 H 4.091355 3.849471 5.170276 3.480848 4.289073 9 H 3.405402 3.858861 4.289073 2.162460 2.369385 10 H 2.811472 2.236269 3.849471 2.799500 3.858861 11 C 3.656845 3.417781 4.388000 3.616413 4.342799 12 H 4.196700 3.694693 4.986034 4.283210 5.143142 13 H 4.074879 4.033131 4.867748 3.665032 4.237526 14 C 3.061646 2.951648 3.519978 3.336073 3.964141 15 H 3.003745 3.261390 3.267972 3.120397 3.463019 16 H 3.163909 2.829587 3.436743 3.826310 4.524621 6 7 8 9 10 6 C 0.000000 7 C 1.335702 0.000000 8 H 2.127310 1.079944 0.000000 9 H 1.094335 2.111908 2.479066 0.000000 10 H 2.134003 1.081071 1.804522 3.097132 0.000000 11 C 3.336071 3.061660 3.520027 3.964160 2.951637 12 H 3.826275 3.163883 3.436738 4.524597 2.829551 13 H 3.120379 3.003770 3.268052 3.463025 3.261393 14 C 3.616462 3.656886 4.388064 4.342878 3.417779 15 H 3.665115 4.074947 4.867844 4.237651 4.033147 16 H 4.283263 4.196728 4.986073 5.143219 3.694679 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799918 2.4777795 1.7838033 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911974578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.727829161727E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-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 -0.000608312 -0.000008756 0.000115863 2 1 -0.000047609 -0.000001417 0.000007652 3 1 -0.000055683 -0.000001128 0.000013766 4 6 -0.000612963 -0.000001860 0.000105495 5 1 -0.000054714 0.000000310 0.000011678 6 6 -0.000612949 0.000002286 0.000105499 7 6 -0.000608236 0.000009194 0.000115845 8 1 -0.000055674 0.000001168 0.000013766 9 1 -0.000054714 -0.000000274 0.000011680 10 1 -0.000047601 0.000001451 0.000007648 11 6 0.001177596 -0.000018843 -0.000218563 12 1 0.000138897 0.000010288 -0.000062599 13 1 0.000062743 0.000011057 0.000026708 14 6 0.001177598 0.000018012 -0.000218553 15 1 0.000062734 -0.000011105 0.000026710 16 1 0.000138889 -0.000010383 -0.000062597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177598 RMS 0.000305643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011456173 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05479 # 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 -0.757367 1.506065 0.660274 2 1 0 -0.207986 1.117886 1.506565 3 1 0 -0.778167 2.585224 0.624525 4 6 0 -1.350040 0.734551 -0.254864 5 1 0 -1.890572 1.185401 -1.092800 6 6 0 -1.350557 -0.733638 -0.254868 7 6 0 -0.758404 -1.505574 0.660253 8 1 0 -0.779964 -2.584718 0.624499 9 1 0 -1.891426 -1.184104 -1.092792 10 1 0 -0.208728 -1.117786 1.506531 11 6 0 2.012314 -0.664484 -0.421820 12 1 0 2.426382 -1.262780 0.377648 13 1 0 1.589830 -1.259186 -1.220717 14 6 0 2.012788 0.663145 -0.421776 15 1 0 1.590731 1.258202 -1.220633 16 1 0 2.427285 1.261091 0.377733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491110 2.799332 3.480777 1.468189 2.162512 7 C 3.011639 2.811005 4.091002 2.491110 3.405340 8 H 4.091002 3.848958 5.169943 3.480777 4.289098 9 H 3.405340 3.858729 4.289098 2.162512 2.369506 10 H 2.811005 2.235672 3.848958 2.799332 3.858729 11 C 3.681487 3.438786 4.409334 3.645627 4.370904 12 H 4.228787 3.725845 5.013703 4.318654 5.176089 13 H 4.085838 4.039887 4.877686 3.681127 4.255063 14 C 3.091134 2.976093 3.546628 3.367725 3.994902 15 H 3.018743 3.269966 3.282875 3.139276 3.484409 16 H 3.206532 2.870439 3.476946 3.865955 4.562026 6 7 8 9 10 6 C 0.000000 7 C 1.335655 0.000000 8 H 2.127289 1.079951 0.000000 9 H 1.094338 2.111930 2.479144 0.000000 10 H 2.133980 1.081069 1.804490 3.097152 0.000000 11 C 3.367723 3.091147 3.546675 3.994921 2.976080 12 H 3.865920 3.206506 3.476941 4.562001 2.870402 13 H 3.139258 3.018767 3.282954 3.484415 3.269968 14 C 3.645676 3.681526 4.409396 4.370982 3.438782 15 H 3.681210 4.085905 4.877780 4.255188 4.039900 16 H 4.318706 4.228814 5.013740 5.176166 3.725829 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125870 2.124277 0.000000 15 H 2.124277 3.099704 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815991 2.4344877 1.7611445 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248674729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.726229904336E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-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 -0.000489813 -0.000005617 0.000069032 2 1 -0.000035236 -0.000000666 0.000001221 3 1 -0.000044536 -0.000000764 0.000008738 4 6 -0.000550627 -0.000001525 0.000097298 5 1 -0.000052591 0.000000071 0.000013362 6 6 -0.000550628 0.000001905 0.000097310 7 6 -0.000489740 0.000005972 0.000069010 8 1 -0.000044530 0.000000795 0.000008738 9 1 -0.000052598 -0.000000036 0.000013368 10 1 -0.000035222 0.000000694 0.000001214 11 6 0.001001172 -0.000026973 -0.000162861 12 1 0.000120355 0.000015988 -0.000071055 13 1 0.000051245 0.000016657 0.000044264 14 6 0.001001179 0.000026266 -0.000162851 15 1 0.000051231 -0.000016697 0.000044265 16 1 0.000120342 -0.000016069 -0.000071054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001179 RMS 0.000259633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020488993 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31604 # 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 -0.767095 1.505924 0.661335 2 1 0 -0.215186 1.117669 1.505950 3 1 0 -0.788644 2.585099 0.626247 4 6 0 -1.361468 0.734561 -0.252771 5 1 0 -1.904130 1.185449 -1.089315 6 6 0 -1.361985 -0.733641 -0.252773 7 6 0 -0.768130 -1.505426 0.661313 8 1 0 -0.790440 -2.584585 0.626221 9 1 0 -1.904988 -1.184143 -1.089305 10 1 0 -0.215924 -1.117563 1.505914 11 6 0 2.032674 -0.664474 -0.424863 12 1 0 2.460430 -1.262758 0.367445 13 1 0 1.596477 -1.259177 -1.216439 14 6 0 2.033149 0.663121 -0.424818 15 1 0 1.597376 1.258189 -1.216354 16 1 0 2.461332 1.261045 0.367530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480722 1.468202 2.162551 7 C 3.011351 2.810656 4.090727 2.491012 3.405291 8 H 4.090727 3.848575 5.169684 3.480723 4.289117 9 H 3.405291 3.858642 4.289117 2.162551 2.369593 10 H 2.810656 2.235232 3.848574 2.799215 3.858642 11 C 3.705289 3.457882 4.429943 3.675203 4.400244 12 H 4.262498 3.757864 5.042763 4.356702 5.212030 13 H 4.093690 4.042638 4.884952 3.695008 4.271605 14 C 3.119521 2.998247 3.572289 3.399724 4.026977 15 H 3.029491 3.273541 3.293776 3.155541 3.504565 16 H 3.251004 2.912096 3.518863 3.908421 4.602757 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 2.127273 1.079960 0.000000 9 H 1.094344 2.111949 2.479210 0.000000 10 H 2.133971 1.081074 1.804462 3.097181 0.000000 11 C 3.399722 3.119533 3.572335 4.026999 2.998230 12 H 3.908388 3.250976 3.518856 4.602735 2.912054 13 H 3.155525 3.029514 3.293854 3.504575 3.273538 14 C 3.675252 3.705326 4.430003 4.400323 3.457873 15 H 3.695091 4.093754 4.885045 4.271731 4.042647 16 H 4.356753 4.262522 5.042798 5.212107 3.757843 11 12 13 14 15 11 C 0.000000 12 H 1.081050 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099751 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842434 2.3927990 1.7388763 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674805138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.724859156637E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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 -0.000392036 -0.000004561 0.000029990 2 1 -0.000025337 0.000000009 -0.000004852 3 1 -0.000035480 -0.000000590 0.000004814 4 6 -0.000495178 -0.000000236 0.000090181 5 1 -0.000050013 -0.000000284 0.000015333 6 6 -0.000495188 0.000000575 0.000090202 7 6 -0.000391970 0.000004847 0.000029967 8 1 -0.000035474 0.000000616 0.000004814 9 1 -0.000050018 0.000000319 0.000015342 10 1 -0.000025328 0.000000010 -0.000004863 11 6 0.000852018 -0.000039827 -0.000116283 12 1 0.000100816 0.000024948 -0.000086834 13 1 0.000045186 0.000025425 0.000067647 14 6 0.000852037 0.000039225 -0.000116275 15 1 0.000045167 -0.000025463 0.000067649 16 1 0.000100797 -0.000025012 -0.000086833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852037 RMS 0.000221664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036671990 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.57725 # 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 -0.776054 1.505817 0.661680 2 1 0 -0.220633 1.117513 1.503984 3 1 0 -0.798290 2.585005 0.627180 4 6 0 -1.373374 0.734570 -0.250554 5 1 0 -1.919231 1.185484 -1.085015 6 6 0 -1.373891 -0.733641 -0.250556 7 6 0 -0.777087 -1.505312 0.661657 8 1 0 -0.800084 -2.584484 0.627154 9 1 0 -1.920091 -1.184168 -1.085002 10 1 0 -0.221367 -1.117402 1.503946 11 6 0 2.052706 -0.664467 -0.427301 12 1 0 2.497294 -1.262746 0.355786 13 1 0 1.599713 -1.259149 -1.209528 14 6 0 2.053180 0.663100 -0.427256 15 1 0 1.600612 1.258158 -1.209443 16 1 0 2.498195 1.261008 0.355872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 C 3.011129 2.810403 4.090517 2.490935 3.405251 8 H 4.090517 3.848295 5.169489 3.480682 4.289134 9 H 3.405251 3.858593 4.289134 2.162581 2.369652 10 H 2.810403 2.234916 3.848295 2.799141 3.858593 11 C 3.727987 3.474678 4.449626 3.704937 4.430709 12 H 4.298059 3.790926 5.073432 4.397611 5.251231 13 H 4.097648 4.040462 4.888909 3.705912 4.286572 14 C 3.146508 3.017682 3.596725 3.431850 4.060243 15 H 3.034959 3.270994 3.299763 3.168312 3.522791 16 H 3.297598 2.954789 3.562778 3.953977 4.647097 6 7 8 9 10 6 C 0.000000 7 C 1.335584 0.000000 8 H 2.127263 1.079969 0.000000 9 H 1.094353 2.111968 2.479270 0.000000 10 H 2.133978 1.081087 1.804441 3.097220 0.000000 11 C 3.431849 3.146518 3.596769 4.060267 3.017660 12 H 3.953944 3.297570 3.562771 4.647078 2.954744 13 H 3.168297 3.034981 3.299839 3.522804 3.270988 14 C 3.704986 3.728022 4.449685 4.430791 3.474664 15 H 3.705995 4.097711 4.889001 4.286699 4.040467 16 H 4.397662 4.298081 5.073465 5.251310 3.790901 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124294 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099829 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880916 2.3529823 1.7171572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216659559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.723672593344E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-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 -0.000312341 -0.000005681 -0.000003108 2 1 -0.000017799 0.000000674 -0.000010879 3 1 -0.000028150 -0.000000601 0.000001749 4 6 -0.000446430 0.000002203 0.000084668 5 1 -0.000046983 -0.000000800 0.000017847 6 6 -0.000446449 -0.000001900 0.000084695 7 6 -0.000312278 0.000005913 -0.000003134 8 1 -0.000028146 0.000000622 0.000001750 9 1 -0.000046989 0.000000833 0.000017859 10 1 -0.000017789 -0.000000662 -0.000010893 11 6 0.000727234 -0.000059559 -0.000077385 12 1 0.000077888 0.000038620 -0.000112401 13 1 0.000046565 0.000038802 0.000099505 14 6 0.000727269 0.000059045 -0.000077377 15 1 0.000046538 -0.000038844 0.000099504 16 1 0.000077860 -0.000038666 -0.000112402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727269 RMS 0.000191484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064421272 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.83843 # 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 -0.784122 1.505734 0.661258 2 1 0 -0.224158 1.117402 1.500562 3 1 0 -0.807005 2.584935 0.627301 4 6 0 -1.385657 0.734578 -0.248242 5 1 0 -1.935806 1.185508 -1.079884 6 6 0 -1.386175 -0.733641 -0.248243 7 6 0 -0.785153 -1.505223 0.661235 8 1 0 -0.808799 -2.584408 0.627276 9 1 0 -1.936670 -1.184182 -1.079869 10 1 0 -0.224887 -1.117288 1.500520 11 6 0 2.072196 -0.664462 -0.429058 12 1 0 2.537192 -1.262745 0.342216 13 1 0 1.598876 -1.259097 -1.199371 14 6 0 2.072670 0.663081 -0.429013 15 1 0 1.599774 1.258106 -1.199285 16 1 0 2.538093 1.260979 0.342302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804425 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 C 3.010957 2.810222 4.090357 2.490875 3.405222 8 H 4.090357 3.848094 5.169344 3.480655 4.289150 9 H 3.405222 3.858576 4.289150 2.162604 2.369690 10 H 2.810222 2.234690 3.848094 2.799100 3.858575 11 C 3.749279 3.488798 4.468140 3.734535 4.462068 12 H 4.335596 3.825169 5.105837 4.441473 5.293773 13 H 4.096938 4.032472 4.888923 3.713060 4.299343 14 C 3.171752 3.033988 3.619648 3.463786 4.094441 15 H 3.034123 3.261242 3.299921 3.176691 3.538341 16 H 3.346453 2.998702 3.608846 4.002706 4.695113 6 7 8 9 10 6 C 0.000000 7 C 1.335559 0.000000 8 H 2.127260 1.079978 0.000000 9 H 1.094364 2.111990 2.479328 0.000000 10 H 2.133998 1.081107 1.804425 3.097270 0.000000 11 C 3.463785 3.171760 3.619691 4.094468 3.033960 12 H 4.002675 3.346423 3.608838 4.695097 2.998651 13 H 3.176676 3.034143 3.299997 3.538358 3.261231 14 C 3.734584 3.749311 4.468198 4.462151 3.488779 15 H 3.713143 4.096999 4.889015 4.299473 4.032473 16 H 4.441524 4.335616 5.105869 5.293854 3.825139 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124311 0.000000 15 H 2.124311 3.099946 2.517203 1.082129 0.000000 16 H 2.125884 2.523725 3.099946 1.081216 1.804700 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): 3.9933095 2.3153697 1.6961863 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906203167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.722629533042E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-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 -0.000248532 -0.000008767 -0.000031652 2 1 -0.000012463 0.000001390 -0.000017028 3 1 -0.000022271 -0.000000766 -0.000000659 4 6 -0.000404133 0.000005806 0.000081096 5 1 -0.000043526 -0.000001498 0.000021037 6 6 -0.000404159 -0.000005538 0.000081131 7 6 -0.000248471 0.000008957 -0.000031682 8 1 -0.000022269 0.000000783 -0.000000657 9 1 -0.000043532 0.000001530 0.000021056 10 1 -0.000012455 -0.000001382 -0.000017047 11 6 0.000624305 -0.000088244 -0.000045020 12 1 0.000048701 0.000058408 -0.000149813 13 1 0.000057912 0.000058178 0.000142032 14 6 0.000624361 0.000087803 -0.000045010 15 1 0.000057870 -0.000058231 0.000142031 16 1 0.000048660 -0.000058431 -0.000149815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624361 RMS 0.000169653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106112005 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09957 # 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 -0.791202 1.505670 0.660051 2 1 0 -0.225692 1.117322 1.495657 3 1 0 -0.814708 2.584884 0.626613 4 6 0 -1.398165 0.734585 -0.245867 5 1 0 -1.953663 1.185526 -1.073959 6 6 0 -1.398684 -0.733639 -0.245868 7 6 0 -0.792231 -1.505154 0.660027 8 1 0 -0.816501 -2.584352 0.626588 9 1 0 -1.954532 -1.184187 -1.073939 10 1 0 -0.226414 -1.117207 1.495611 11 6 0 2.090907 -0.664458 -0.430088 12 1 0 2.580055 -1.262756 0.326265 13 1 0 1.593541 -1.259019 -1.185395 14 6 0 2.091381 0.663064 -0.430042 15 1 0 1.594439 1.258031 -1.185310 16 1 0 2.580956 1.260961 0.326351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804416 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 C 3.010825 2.810094 4.090237 2.490829 3.405201 8 H 4.090237 3.847951 5.169236 3.480639 4.289169 9 H 3.405201 3.858582 4.289169 2.162622 2.369713 10 H 2.810094 2.234529 3.847951 2.799085 3.858582 11 C 3.768874 3.499981 4.485247 3.763626 4.493947 12 H 4.375039 3.860630 5.139938 4.488089 5.339411 13 H 4.090987 4.018040 4.884529 3.715840 4.309393 14 C 3.194929 3.046883 3.640778 3.495135 4.129162 15 H 3.026213 3.243495 3.293568 3.179973 3.550589 16 H 3.397453 3.043876 3.656974 4.054369 4.746507 6 7 8 9 10 6 C 0.000000 7 C 1.335539 0.000000 8 H 2.127264 1.079988 0.000000 9 H 1.094378 2.112014 2.479389 0.000000 10 H 2.134031 1.081135 1.804416 3.097332 0.000000 11 C 3.495135 3.194935 3.640821 4.129194 3.046847 12 H 4.054339 3.397421 3.656967 4.746496 3.043818 13 H 3.179960 3.026231 3.293644 3.550611 3.243477 14 C 3.763676 3.768905 4.485304 4.494035 3.499954 15 H 3.715924 4.091046 4.884620 4.309527 4.018034 16 H 4.488140 4.375057 5.139969 5.339495 3.860593 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805088 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082296 0.000000 16 H 2.125932 2.523717 3.100107 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000155 2.2802997 1.6761784 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776396638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.721692905593E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 -0.000198674 -0.000013332 -0.000056385 2 1 -0.000009068 0.000002162 -0.000023199 3 1 -0.000017632 -0.000001038 -0.000002559 4 6 -0.000367973 0.000010355 0.000079425 5 1 -0.000039759 -0.000002347 0.000024790 6 6 -0.000368017 -0.000010118 0.000079474 7 6 -0.000198608 0.000013492 -0.000056423 8 1 -0.000017630 0.000001053 -0.000002555 9 1 -0.000039762 0.000002380 0.000024816 10 1 -0.000009064 -0.000002159 -0.000023228 11 6 0.000540938 -0.000126561 -0.000018340 12 1 0.000010806 0.000084761 -0.000198872 13 1 0.000081366 0.000084004 0.000195133 14 6 0.000541025 0.000126179 -0.000018331 15 1 0.000081306 -0.000084077 0.000195129 16 1 0.000010746 -0.000084753 -0.000198875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541025 RMS 0.000157503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169603781 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36069 # 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 -0.797261 1.505622 0.658096 2 1 0 -0.225330 1.117267 1.489363 3 1 0 -0.821373 2.584849 0.625164 4 6 0 -1.410712 0.734591 -0.243468 5 1 0 -1.972481 1.185538 -1.067336 6 6 0 -1.411233 -0.733637 -0.243466 7 6 0 -0.798288 -1.505102 0.658070 8 1 0 -0.823167 -2.584311 0.625140 9 1 0 -1.973358 -1.184186 -1.067310 10 1 0 -0.226044 -1.117151 1.489311 11 6 0 2.108636 -0.664455 -0.430392 12 1 0 2.625425 -1.262778 0.307541 13 1 0 1.583744 -1.258912 -1.167218 14 6 0 2.109110 0.663049 -0.430347 15 1 0 1.584642 1.257930 -1.167132 16 1 0 2.626325 1.260952 0.307628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804412 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112039 3.097403 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 C 3.010724 2.810008 4.090148 2.490795 3.405186 8 H 4.090148 3.847853 5.169161 3.480633 4.289191 9 H 3.405186 3.858609 4.289191 2.162636 2.369724 10 H 2.810008 2.234419 3.847853 2.799091 3.858609 11 C 3.786592 3.508190 4.500792 3.791845 4.525891 12 H 4.416073 3.897194 5.175474 4.536904 5.387511 13 H 4.079657 3.997049 4.875625 3.714046 4.316486 14 C 3.215840 3.056339 3.659938 3.525506 4.163908 15 H 3.011025 3.217569 3.280540 3.177922 3.559259 16 H 3.450164 3.090159 3.706772 4.108337 4.800545 6 7 8 9 10 6 C 0.000000 7 C 1.335525 0.000000 8 H 2.127274 1.079999 0.000000 9 H 1.094393 2.112039 2.479451 0.000000 10 H 2.134074 1.081170 1.804412 3.097403 0.000000 11 C 3.525508 3.215843 3.659981 4.163947 3.056293 12 H 4.108310 3.450131 3.706765 4.800541 3.090091 13 H 3.177911 3.011040 3.280617 3.559289 3.217541 14 C 3.791896 3.786620 4.500849 4.525985 3.508154 15 H 3.714131 4.079714 4.875716 4.316626 3.997035 16 H 4.536956 4.416089 5.175505 5.387600 3.897148 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805555 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523729 3.100300 1.081483 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082327 2.2480016 1.6573063 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852068650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720830226417E-01 A.U. after 11 cycles NFock= 10 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=1.25D-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 -0.000160904 -0.000018534 -0.000077298 2 1 -0.000007211 0.000002924 -0.000028948 3 1 -0.000014053 -0.000001350 -0.000004047 4 6 -0.000337601 0.000015250 0.000079139 5 1 -0.000035919 -0.000003244 0.000028667 6 6 -0.000337660 -0.000015045 0.000079205 7 6 -0.000160833 0.000018677 -0.000077345 8 1 -0.000014054 0.000001363 -0.000004041 9 1 -0.000035925 0.000003277 0.000028709 10 1 -0.000007204 -0.000002925 -0.000028990 11 6 0.000474905 -0.000172187 0.000003200 12 1 -0.000036252 0.000116100 -0.000255185 13 1 0.000117054 0.000114716 0.000254458 14 6 0.000475020 0.000171851 0.000003215 15 1 0.000116971 -0.000114818 0.000254453 16 1 -0.000036334 -0.000116055 -0.000255192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475020 RMS 0.000155811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248338473 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62182 # 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 -0.802369 1.505587 0.655494 2 1 0 -0.223359 1.117234 1.481898 3 1 0 -0.827070 2.584827 0.623057 4 6 0 -1.423126 0.734598 -0.241074 5 1 0 -1.991868 1.185546 -1.060164 6 6 0 -1.423650 -0.733636 -0.241070 7 6 0 -0.803393 -1.505062 0.655467 8 1 0 -0.828865 -2.584285 0.623036 9 1 0 -1.992758 -1.184181 -1.060128 10 1 0 -0.224060 -1.117119 1.481837 11 6 0 2.125292 -0.664453 -0.430045 12 1 0 2.672493 -1.262809 0.285824 13 1 0 1.570105 -1.258779 -1.144764 14 6 0 2.125765 0.663035 -0.429999 15 1 0 1.571003 1.257805 -1.144678 16 1 0 2.673393 1.260951 0.285911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.080010 1.804413 0.000000 4 C 1.335514 2.134124 2.127287 0.000000 5 H 2.112065 3.097479 2.479511 1.094408 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 C 3.010649 2.809959 4.090086 2.490770 3.405177 8 H 4.090086 3.847795 5.169112 3.480635 4.289214 9 H 3.405177 3.858650 4.289214 2.162647 2.369727 10 H 2.809959 2.234353 3.847795 2.799114 3.858650 11 C 3.802455 3.513701 4.514785 3.818943 4.557472 12 H 4.458176 3.934610 5.212002 4.587086 5.437131 13 H 4.063407 3.970051 4.862607 3.708051 4.320826 14 C 3.234526 3.062684 3.677152 3.554637 4.198217 15 H 2.989131 3.184085 3.261384 3.170971 3.564606 16 H 3.503906 3.137230 3.757599 4.163680 4.856157 6 7 8 9 10 6 C 0.000000 7 C 1.335514 0.000000 8 H 2.127287 1.080010 0.000000 9 H 1.094408 2.112065 2.479511 0.000000 10 H 2.134124 1.081210 1.804413 3.097479 0.000000 11 C 3.554643 3.234525 3.677197 4.198268 3.062622 12 H 4.163656 3.503870 3.757594 4.856164 3.137147 13 H 3.170964 2.989144 3.261463 3.564648 3.184043 14 C 3.818996 3.802479 4.514843 4.557576 3.513651 15 H 3.708138 4.063461 4.862698 4.320976 3.970025 16 H 4.587139 4.458188 5.212035 5.437228 3.934551 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082718 1.806061 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100502 2.516584 1.082718 0.000000 16 H 2.126074 2.523761 3.100502 1.081632 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178597 2.2184667 1.6396301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139233853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.720015430740E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.000133425 -0.000023334 -0.000093779 2 1 -0.000006395 0.000003562 -0.000033607 3 1 -0.000011385 -0.000001626 -0.000005179 4 6 -0.000312501 0.000019687 0.000079397 5 1 -0.000032319 -0.000004036 0.000032024 6 6 -0.000312582 -0.000019518 0.000079495 7 6 -0.000133346 0.000023473 -0.000093842 8 1 -0.000011386 0.000001640 -0.000005170 9 1 -0.000032317 0.000004074 0.000032089 10 1 -0.000006400 -0.000003571 -0.000033674 11 6 0.000423940 -0.000219489 0.000019866 12 1 -0.000089739 0.000148616 -0.000310232 13 1 0.000161856 0.000146502 0.000311486 14 6 0.000424088 0.000219190 0.000019882 15 1 0.000161753 -0.000146643 0.000311481 16 1 -0.000089843 -0.000148525 -0.000310238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424088 RMS 0.000162572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333179147 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88299 # 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 -0.806701 1.505563 0.652396 2 1 0 -0.220215 1.117222 1.473573 3 1 0 -0.831969 2.584817 0.620438 4 6 0 -1.435299 0.734605 -0.238705 5 1 0 -2.011457 1.185551 -1.052617 6 6 0 -1.435827 -0.733634 -0.238698 7 6 0 -0.807722 -1.505035 0.652367 8 1 0 -0.833767 -2.584272 0.620419 9 1 0 -2.012362 -1.184173 -1.052569 10 1 0 -0.220901 -1.117109 1.473500 11 6 0 2.140949 -0.664451 -0.429178 12 1 0 2.720278 -1.262849 0.261120 13 1 0 1.553757 -1.258622 -1.118318 14 6 0 2.141422 0.663022 -0.429132 15 1 0 1.554654 1.257658 -1.118232 16 1 0 2.721177 1.260958 0.261207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.080023 1.804416 0.000000 4 C 1.335504 2.134178 2.127303 0.000000 5 H 2.112087 3.097555 2.479567 1.094424 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 C 3.010598 2.809943 4.090049 2.490753 3.405172 8 H 4.090049 3.847775 5.169089 3.480643 4.289238 9 H 3.405172 3.858704 4.289238 2.162657 2.369723 10 H 2.809943 2.234331 3.847775 2.799152 3.858704 11 C 3.816727 3.517090 4.527436 3.844891 4.588427 12 H 4.500753 3.972566 5.249009 4.637722 5.487247 13 H 4.043254 3.938212 4.846337 3.698801 4.323083 14 C 3.251309 3.066581 3.692688 3.582502 4.231805 15 H 2.961853 3.144413 3.237327 3.160216 3.567443 16 H 3.557919 3.184695 3.808739 4.219390 4.912193 6 7 8 9 10 6 C 0.000000 7 C 1.335504 0.000000 8 H 2.127303 1.080023 0.000000 9 H 1.094424 2.112087 2.479567 0.000000 10 H 2.134178 1.081252 1.804416 3.097556 0.000000 11 C 3.582512 3.251305 3.692736 4.231869 3.066500 12 H 4.219371 3.557881 3.808738 4.912214 3.184594 13 H 3.160214 2.961862 3.237410 3.567502 3.144354 14 C 3.844948 3.816748 4.527496 4.588543 3.517023 15 H 3.698891 4.043305 4.846430 4.323245 3.938171 16 H 4.637778 4.500762 5.249043 5.487355 3.972491 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806554 0.000000 14 C 1.327473 2.126146 2.124392 0.000000 15 H 2.124392 3.100685 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100685 1.081763 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286774 2.1913816 1.6230547 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2618708504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.719230853704E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114682 -0.000026875 -0.000105004 2 1 -0.000006204 0.000003983 -0.000036604 3 1 -0.000009520 -0.000001810 -0.000005961 4 6 -0.000291839 0.000022980 0.000079373 5 1 -0.000029180 -0.000004598 0.000034300 6 6 -0.000291939 -0.000022841 0.000079497 7 6 -0.000114594 0.000027012 -0.000105085 8 1 -0.000009522 0.000001822 -0.000005949 9 1 -0.000029175 0.000004640 0.000034385 10 1 -0.000006213 -0.000003995 -0.000036690 11 6 0.000385810 -0.000261441 0.000031699 12 1 -0.000144293 0.000177551 -0.000354414 13 1 0.000209952 0.000174600 0.000356580 14 6 0.000385985 0.000261169 0.000031719 15 1 0.000209829 -0.000174780 0.000356575 16 1 -0.000144417 -0.000177418 -0.000354421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385985 RMS 0.000173011 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420222277 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 -0.806651 1.505560 0.652448 2 1 0 -0.220498 1.117220 1.473814 3 1 0 -0.831891 2.584816 0.620479 4 6 0 -1.434933 0.734606 -0.238830 5 1 0 -2.010784 1.185553 -1.052909 6 6 0 -1.435460 -0.733635 -0.238823 7 6 0 -0.807672 -1.505033 0.652419 8 1 0 -0.833689 -2.584270 0.620460 9 1 0 -2.011688 -1.184175 -1.052861 10 1 0 -0.221185 -1.117106 1.473741 11 6 0 2.140559 -0.664452 -0.429114 12 1 0 2.720851 -1.262840 0.259171 13 1 0 1.552406 -1.258600 -1.116256 14 6 0 2.141032 0.663023 -0.429068 15 1 0 1.553303 1.257637 -1.116169 16 1 0 2.721750 1.260949 0.259258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804389 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097437 2.479506 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162641 7 C 3.010594 2.809924 4.090045 2.490735 3.405124 8 H 4.090045 3.847758 5.169086 3.480634 4.289205 9 H 3.405124 3.858609 4.289205 2.162641 2.369728 10 H 2.809924 2.234326 3.847759 2.799093 3.858609 11 C 3.816383 3.517112 4.527123 3.844179 4.587514 12 H 4.501330 3.973861 5.249473 4.637707 5.486761 13 H 4.041540 3.936518 4.844890 3.696882 4.321367 14 C 3.250905 3.066607 3.692304 3.581737 4.230814 15 H 2.959536 3.142308 3.235196 3.157980 3.565377 16 H 3.558658 3.186319 3.809392 4.219377 4.911654 6 7 8 9 10 6 C 0.000000 7 C 1.335472 0.000000 8 H 2.127286 1.080024 0.000000 9 H 1.094387 2.112009 2.479506 0.000000 10 H 2.134102 1.081215 1.804389 3.097437 0.000000 11 C 3.581747 3.250901 3.692351 4.230878 3.066527 12 H 4.219357 3.558620 3.809391 4.911674 3.186219 13 H 3.157977 2.959545 3.235279 3.565435 3.142249 14 C 3.844235 3.816404 4.527183 4.587629 3.517046 15 H 3.696973 4.041591 4.844983 4.321530 3.936477 16 H 4.637763 4.501339 5.249507 5.486869 3.973787 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288835 2.1921585 1.6234503 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2731795813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719216002284E-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 -0.000103959 -0.000000495 -0.000083700 2 1 0.000007310 0.000000018 -0.000018446 3 1 -0.000009895 -0.000000009 -0.000006038 4 6 -0.000306444 0.000000233 0.000059489 5 1 -0.000041724 -0.000000006 0.000016359 6 6 -0.000306555 -0.000000023 0.000059581 7 6 -0.000103870 0.000000574 -0.000083756 8 1 -0.000009902 0.000000017 -0.000006031 9 1 -0.000041763 0.000000034 0.000016390 10 1 0.000007348 -0.000000022 -0.000018475 11 6 0.000389088 -0.000000457 0.000027723 12 1 0.000103249 0.000000325 -0.000059050 13 1 -0.000037604 0.000000782 0.000063636 14 6 0.000389080 0.000000183 0.000027730 15 1 -0.000037605 -0.000000759 0.000063637 16 1 0.000103247 -0.000000394 -0.000059048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389088 RMS 0.000109849 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 = 0.0007625517 Magnitude of analytic gradient = 0.0007610538 Magnitude of difference = 0.0000048486 Angle between gradients (degrees)= 0.3468 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693064498 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14421 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810533 1.505549 0.648975 2 1 0 -0.216445 1.117233 1.464736 3 1 0 -0.836335 2.584819 0.617469 4 6 0 -1.447213 0.734613 -0.236373 5 1 0 -2.030962 1.185554 -1.044881 6 6 0 -1.447746 -0.733634 -0.236362 7 6 0 -0.811551 -1.505019 0.648943 8 1 0 -0.838137 -2.584270 0.617454 9 1 0 -2.031888 -1.184163 -1.044816 10 1 0 -0.217111 -1.117121 1.464648 11 6 0 2.155866 -0.664449 -0.427950 12 1 0 2.767797 -1.262894 0.233700 13 1 0 1.536204 -1.258449 -1.088484 14 6 0 2.156338 0.663009 -0.427904 15 1 0 1.537100 1.257496 -1.088397 16 1 0 2.768696 1.260972 0.233788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081294 0.000000 3 H 1.080037 1.804421 0.000000 4 C 1.335495 2.134236 2.127318 0.000000 5 H 2.112106 3.097631 2.479613 1.094439 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 C 3.010569 2.809960 4.090034 2.490743 3.405171 8 H 4.090034 3.847793 5.169089 3.480657 4.289261 9 H 3.405171 3.858770 4.289261 2.162666 2.369716 10 H 2.809960 2.234354 3.847793 2.799204 3.858770 11 C 3.829906 3.519164 4.539153 3.869917 4.618727 12 H 4.543257 4.010755 5.286014 4.687997 5.536945 13 H 4.020650 3.903149 4.828035 3.687704 4.324318 14 C 3.266782 3.068959 3.707054 3.609348 4.264645 15 H 2.931104 3.100497 3.210134 3.147297 3.569053 16 H 3.611520 3.232176 3.859538 4.274576 4.967635 6 7 8 9 10 6 C 0.000000 7 C 1.335495 0.000000 8 H 2.127318 1.080037 0.000000 9 H 1.094439 2.112106 2.479614 0.000000 10 H 2.134236 1.081295 1.804421 3.097632 0.000000 11 C 3.609364 3.266775 3.707106 4.264728 3.068853 12 H 4.274562 3.611479 3.859542 4.967674 3.232052 13 H 3.147301 2.931109 3.210221 3.569132 3.100415 14 C 3.869978 3.829923 4.539216 4.618860 3.519074 15 H 3.687800 4.020696 4.828130 4.324497 3.903089 16 H 4.688057 4.543262 5.286051 5.537068 4.010659 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806935 0.000000 14 C 1.327459 2.126195 2.124367 0.000000 15 H 2.124367 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806935 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): 4.0403768 2.1661417 1.6073273 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1246729275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.718467626979E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-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 -0.000103574 -0.000029103 -0.000110585 2 1 -0.000006555 0.000004189 -0.000037878 3 1 -0.000008353 -0.000001910 -0.000006385 4 6 -0.000274204 0.000025122 0.000078771 5 1 -0.000026373 -0.000004926 0.000035395 6 6 -0.000274329 -0.000025018 0.000078935 7 6 -0.000103477 0.000029251 -0.000110689 8 1 -0.000008355 0.000001924 -0.000006369 9 1 -0.000026361 0.000004975 0.000035509 10 1 -0.000006574 -0.000004209 -0.000037992 11 6 0.000358281 -0.000285525 0.000038529 12 1 -0.000186446 0.000194280 -0.000372746 13 1 0.000247282 0.000190437 0.000374852 14 6 0.000358469 0.000285272 0.000038554 15 1 0.000247149 -0.000190648 0.000374849 16 1 -0.000186581 -0.000194112 -0.000372752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374852 RMS 0.000179143 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462271460 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 -0.810489 1.505547 0.649051 2 1 0 -0.216809 1.117231 1.465057 3 1 0 -0.836261 2.584817 0.617530 4 6 0 -1.446773 0.734613 -0.236532 5 1 0 -2.030142 1.185556 -1.045259 6 6 0 -1.447305 -0.733634 -0.236521 7 6 0 -0.811506 -1.505017 0.649019 8 1 0 -0.838062 -2.584269 0.617515 9 1 0 -2.031067 -1.184166 -1.045195 10 1 0 -0.217476 -1.117119 1.464970 11 6 0 2.155411 -0.664450 -0.427878 12 1 0 2.768290 -1.262883 0.231525 13 1 0 1.534811 -1.258425 -1.086188 14 6 0 2.155884 0.663010 -0.427832 15 1 0 1.535707 1.257473 -1.086100 16 1 0 2.769189 1.260961 0.231613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804393 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112021 3.097504 2.479547 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 C 3.010564 2.809940 4.090030 2.490724 3.405119 8 H 4.090030 3.847776 5.169086 3.480647 4.289225 9 H 3.405119 3.858668 4.289225 2.162648 2.369722 10 H 2.809941 2.234350 3.847776 2.799141 3.858668 11 C 3.829520 3.519236 4.538801 3.869072 4.617633 12 H 4.543808 4.012151 5.286453 4.687838 5.536242 13 H 4.018834 3.901379 4.826505 3.685642 4.322454 14 C 3.266330 3.069042 3.706623 3.608443 4.263459 15 H 2.928638 3.098287 3.207869 3.144890 3.566808 16 H 3.612225 3.233918 3.860155 4.274404 4.966856 6 7 8 9 10 6 C 0.000000 7 C 1.335460 0.000000 8 H 2.127299 1.080038 0.000000 9 H 1.094399 2.112021 2.479547 0.000000 10 H 2.134154 1.081255 1.804393 3.097505 0.000000 11 C 3.608458 3.266322 3.706674 4.263541 3.068937 12 H 4.274391 3.612184 3.860159 4.966894 3.233795 13 H 3.144893 2.928644 3.207957 3.566886 3.098206 14 C 3.869133 3.829537 4.538864 4.617765 3.519147 15 H 3.685737 4.018880 4.826599 4.322632 3.901319 16 H 4.687897 4.543813 5.286489 5.536365 4.012056 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804954 0.000000 14 C 1.327460 2.125760 2.123930 0.000000 15 H 2.123930 3.099612 2.515898 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 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): 4.0405588 2.1670231 1.6077868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1372648215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718450128030E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 -0.000091441 -0.000000261 -0.000086861 2 1 0.000007870 0.000000072 -0.000018605 3 1 -0.000008727 0.000000012 -0.000006402 4 6 -0.000290665 0.000000270 0.000057022 5 1 -0.000040020 -0.000000015 0.000016134 6 6 -0.000290805 -0.000000072 0.000057139 7 6 -0.000091339 0.000000331 -0.000086928 8 1 -0.000008737 -0.000000006 -0.000006394 9 1 -0.000040067 0.000000042 0.000016174 10 1 0.000007916 -0.000000076 -0.000018641 11 6 0.000361901 -0.000000644 0.000033290 12 1 0.000098776 0.000000468 -0.000063320 13 1 -0.000037661 0.000000938 0.000068701 14 6 0.000361889 0.000000389 0.000033303 15 1 -0.000037663 -0.000000915 0.000068703 16 1 0.000098774 -0.000000534 -0.000063317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361901 RMS 0.000103694 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 = 0.0007206266 Magnitude of analytic gradient = 0.0007184162 Magnitude of difference = 0.0000063907 Angle between gradients (degrees)= 0.4775 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.765884658 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40545 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814141 1.505545 0.645406 2 1 0 -0.212546 1.117266 1.455719 3 1 0 -0.840437 2.584831 0.614314 4 6 0 -1.458907 0.734621 -0.234066 5 1 0 -2.050202 1.185556 -1.037094 6 6 0 -1.459447 -0.733634 -0.234049 7 6 0 -0.815154 -1.505012 0.645372 8 1 0 -0.842244 -2.584279 0.614305 9 1 0 -2.051155 -1.184152 -1.037007 10 1 0 -0.213187 -1.117157 1.455612 11 6 0 2.170352 -0.664447 -0.426549 12 1 0 2.814425 -1.262941 0.203912 13 1 0 1.518705 -1.258267 -1.055997 14 6 0 2.170824 0.662997 -0.426502 15 1 0 1.519600 1.257324 -1.055908 16 1 0 2.815322 1.260988 0.204001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080053 1.804427 0.000000 4 C 1.335485 2.134293 2.127330 0.000000 5 H 2.112119 3.097703 2.479648 1.094452 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162674 7 C 3.010558 2.810008 4.090039 2.490740 3.405171 8 H 4.090039 3.847847 5.169109 3.480675 4.289281 9 H 3.405171 3.858846 4.289281 2.162674 2.369708 10 H 2.810008 2.234422 3.847848 2.799269 3.858846 11 C 3.842546 3.520744 4.550391 3.894350 4.648479 12 H 4.585403 4.049069 5.322761 4.737451 5.585681 13 H 3.996949 3.866407 4.808834 3.676050 4.325474 14 C 3.281599 3.070761 3.720811 3.635535 4.296854 15 H 2.898695 3.054213 3.181460 3.133711 3.570573 16 H 3.664376 3.279549 3.909666 4.328742 5.021886 6 7 8 9 10 6 C 0.000000 7 C 1.335485 0.000000 8 H 2.127330 1.080053 0.000000 9 H 1.094453 2.112120 2.479648 0.000000 10 H 2.134294 1.081335 1.804427 3.097703 0.000000 11 C 3.635558 3.281587 3.720869 4.296961 3.070625 12 H 4.328736 3.664332 3.909678 5.021947 3.279396 13 H 3.133724 2.898696 3.181555 3.570680 3.054102 14 C 3.894417 3.842557 4.550457 4.648632 3.520627 15 H 3.676151 3.996990 4.808932 4.325673 3.866321 16 H 4.737516 4.585403 5.322801 5.585822 4.048947 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807286 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515591 1.083268 0.000000 16 H 2.126237 2.523929 3.100880 1.081899 1.807286 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): 4.0526250 2.1420803 1.5921523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9967973591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.717727948293E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098785 -0.000029320 -0.000109676 2 1 -0.000007089 0.000004104 -0.000036960 3 1 -0.000007795 -0.000001872 -0.000006426 4 6 -0.000258795 0.000025490 0.000076786 5 1 -0.000024091 -0.000004915 0.000034831 6 6 -0.000258944 -0.000025419 0.000076993 7 6 -0.000098678 0.000029484 -0.000109803 8 1 -0.000007799 0.000001888 -0.000006405 9 1 -0.000024074 0.000004971 0.000034975 10 1 -0.000007114 -0.000004130 -0.000037103 11 6 0.000339351 -0.000303357 0.000040314 12 1 -0.000226680 0.000206914 -0.000379822 13 1 0.000283956 0.000202007 0.000380886 14 6 0.000339539 0.000303119 0.000040345 15 1 0.000283820 -0.000202252 0.000380890 16 1 -0.000226820 -0.000206710 -0.000379824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380890 RMS 0.000184094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511849224 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 -0.814100 1.505543 0.645505 2 1 0 -0.212974 1.117265 1.456115 3 1 0 -0.840362 2.584830 0.614394 4 6 0 -1.458406 0.734621 -0.234252 5 1 0 -2.049264 1.185558 -1.037547 6 6 0 -1.458946 -0.733635 -0.234236 7 6 0 -0.815113 -1.505010 0.645471 8 1 0 -0.842169 -2.584278 0.614384 9 1 0 -2.050215 -1.184155 -1.037462 10 1 0 -0.213616 -1.117155 1.456008 11 6 0 2.169844 -0.664448 -0.426474 12 1 0 2.814839 -1.262928 0.201514 13 1 0 1.517291 -1.258244 -1.053483 14 6 0 2.170317 0.662998 -0.426427 15 1 0 1.518186 1.257302 -1.053393 16 1 0 2.815737 1.260975 0.201604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804399 0.000000 4 C 1.335449 2.134211 2.127311 0.000000 5 H 2.112034 3.097576 2.479580 1.094413 0.000000 6 C 2.490720 2.799207 3.480664 1.468256 2.162657 7 C 3.010554 2.809990 4.090036 2.490720 3.405119 8 H 4.090036 3.847832 5.169108 3.480664 4.289244 9 H 3.405119 3.858744 4.289244 2.162657 2.369713 10 H 2.809990 2.234420 3.847833 2.799207 3.858744 11 C 3.842125 3.520861 4.550006 3.893398 4.647237 12 H 4.585931 4.050554 5.323177 4.737164 5.584788 13 H 3.995055 3.864574 4.807240 3.673884 4.323509 14 C 3.281107 3.070894 3.720340 3.634514 4.295509 15 H 2.896107 3.051910 3.179087 3.131180 3.568206 16 H 3.665048 3.281392 3.910249 4.328431 5.020897 6 7 8 9 10 6 C 0.000000 7 C 1.335449 0.000000 8 H 2.127311 1.080054 0.000000 9 H 1.094413 2.112034 2.479580 0.000000 10 H 2.134211 1.081296 1.804400 3.097576 0.000000 11 C 3.634537 3.281094 3.720398 4.295614 3.070760 12 H 4.328425 3.665004 3.910260 5.020957 3.281241 13 H 3.131192 2.896108 3.179182 3.568311 3.051801 14 C 3.893464 3.842137 4.550072 4.647389 3.520744 15 H 3.673984 3.995096 4.807338 4.323708 3.864490 16 H 4.737228 4.585931 5.323216 5.584928 4.050433 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805179 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.123867 3.099623 2.515546 1.082386 0.000000 16 H 2.125773 2.523904 3.099623 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527790 2.1430415 1.5926622 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0103604106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717708380433E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086462 -0.000000067 -0.000084988 2 1 0.000007305 0.000000123 -0.000017965 3 1 -0.000008172 0.000000030 -0.000006370 4 6 -0.000275935 0.000000308 0.000054763 5 1 -0.000037906 -0.000000022 0.000015552 6 6 -0.000276109 -0.000000120 0.000054910 7 6 -0.000086343 0.000000134 -0.000085069 8 1 -0.000008185 -0.000000024 -0.000006358 9 1 -0.000037965 0.000000048 0.000015602 10 1 0.000007361 -0.000000126 -0.000018009 11 6 0.000343198 -0.000000871 0.000033666 12 1 0.000092347 0.000000648 -0.000065772 13 1 -0.000034326 0.000001088 0.000071056 14 6 0.000343179 0.000000629 0.000033690 15 1 -0.000034330 -0.000001068 0.000071059 16 1 0.000092343 -0.000000709 -0.000065767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343198 RMS 0.000098753 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 = 0.0006870813 Magnitude of analytic gradient = 0.0006841823 Magnitude of difference = 0.0000079493 Angle between gradients (degrees)= 0.6185 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822182833 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.66668 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817839 1.505549 0.641867 2 1 0 -0.209023 1.117320 1.446843 3 1 0 -0.844577 2.584851 0.611139 4 6 0 -1.470490 0.734629 -0.231758 5 1 0 -2.069097 1.185558 -1.029373 6 6 0 -1.471038 -0.733634 -0.231735 7 6 0 -0.818846 -1.505013 0.641829 8 1 0 -0.846391 -2.584296 0.611137 9 1 0 -2.070083 -1.184141 -1.029258 10 1 0 -0.209632 -1.117213 1.446711 11 6 0 2.184824 -0.664446 -0.425173 12 1 0 2.859570 -1.262986 0.172324 13 1 0 1.502690 -1.258088 -1.021831 14 6 0 2.185295 0.662985 -0.425124 15 1 0 1.503582 1.257155 -1.021739 16 1 0 2.860466 1.261002 0.172416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080070 1.804432 0.000000 4 C 1.335475 2.134351 2.127337 0.000000 5 H 2.112127 3.097769 2.479667 1.094466 0.000000 6 C 2.490741 2.799346 3.480695 1.468264 2.162683 7 C 3.010563 2.810083 4.090060 2.490741 3.405174 8 H 4.090060 3.847935 5.169147 3.480695 4.289298 9 H 3.405174 3.858931 4.289298 2.162683 2.369699 10 H 2.810084 2.234533 3.847936 2.799346 3.858931 11 C 3.855313 3.522731 4.561704 3.918691 4.677971 12 H 4.626943 4.087361 5.359022 4.785726 5.633045 13 H 3.973718 3.829736 4.790035 3.665370 4.327716 14 C 3.296544 3.073018 3.734640 3.661597 4.328747 15 H 2.866755 3.007734 3.153239 3.121251 3.573404 16 H 3.716197 3.326646 3.958838 4.381507 5.074503 6 7 8 9 10 6 C 0.000000 7 C 1.335475 0.000000 8 H 2.127337 1.080070 0.000000 9 H 1.094466 2.112128 2.479668 0.000000 10 H 2.134352 1.081372 1.804433 3.097770 0.000000 11 C 3.661630 3.296526 3.734706 4.328885 3.072843 12 H 4.381512 3.716149 3.958859 5.074594 3.326457 13 H 3.121276 2.866752 3.153346 3.573546 3.007589 14 C 3.918765 3.855318 4.561775 4.678152 3.522577 15 H 3.665476 3.973752 4.790136 4.327941 3.829617 16 H 4.785796 4.626936 5.359066 5.633211 4.087204 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083384 1.807527 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083384 0.000000 16 H 2.126253 2.523988 3.100903 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650524 2.1184038 1.5771580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8716609753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.717018009596E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-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 -0.000099143 -0.000028082 -0.000102739 2 1 -0.000007875 0.000003806 -0.000034299 3 1 -0.000007723 -0.000001757 -0.000006092 4 6 -0.000244022 0.000024541 0.000073485 5 1 -0.000022017 -0.000004654 0.000032907 6 6 -0.000244202 -0.000024508 0.000073746 7 6 -0.000099025 0.000028270 -0.000102895 8 1 -0.000007728 0.000001774 -0.000006066 9 1 -0.000021993 0.000004719 0.000033087 10 1 -0.000007909 -0.000003840 -0.000034476 11 6 0.000326432 -0.000305760 0.000037166 12 1 -0.000252855 0.000209025 -0.000366458 13 1 0.000307289 0.000203111 0.000365933 14 6 0.000326601 0.000305531 0.000037205 15 1 0.000307160 -0.000203383 0.000365948 16 1 -0.000252989 -0.000208793 -0.000366450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366458 RMS 0.000182879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553107229 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 -0.817796 1.505548 0.641978 2 1 0 -0.209484 1.117321 1.447287 3 1 0 -0.844498 2.584851 0.611227 4 6 0 -1.469952 0.734630 -0.231966 5 1 0 -2.068088 1.185560 -1.029881 6 6 0 -1.470499 -0.733635 -0.231943 7 6 0 -0.818804 -1.505012 0.641940 8 1 0 -0.846312 -2.584296 0.611224 9 1 0 -2.069073 -1.184144 -1.029768 10 1 0 -0.210095 -1.117213 1.447156 11 6 0 2.184280 -0.664446 -0.425088 12 1 0 2.859931 -1.262972 0.169755 13 1 0 1.501261 -1.258068 -1.019138 14 6 0 2.184751 0.662986 -0.425039 15 1 0 1.502154 1.257136 -1.019047 16 1 0 2.860827 1.260989 0.169847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080071 1.804407 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097648 2.479601 1.094428 0.000000 6 C 2.490723 2.799288 3.480685 1.468265 2.162667 7 C 3.010560 2.810068 4.090059 2.490723 3.405125 8 H 4.090059 3.847924 5.169147 3.480685 4.289263 9 H 3.405124 3.858835 4.289262 2.162667 2.369704 10 H 2.810069 2.234534 3.847925 2.799288 3.858835 11 C 3.854862 3.522866 4.561291 3.917667 4.676637 12 H 4.627459 4.088911 5.359425 4.785361 5.632035 13 H 3.971764 3.827842 4.788393 3.663139 4.325701 14 C 3.296016 3.073172 3.734135 3.660500 4.327304 15 H 2.864067 3.005337 3.150777 3.118640 3.570976 16 H 3.716852 3.328559 3.959402 4.381113 5.073386 6 7 8 9 10 6 C 0.000000 7 C 1.335440 0.000000 8 H 2.127319 1.080071 0.000000 9 H 1.094428 2.112045 2.479601 0.000000 10 H 2.134273 1.081335 1.804408 3.097649 0.000000 11 C 3.660533 3.295999 3.734200 4.327439 3.072999 12 H 4.381117 3.716804 3.959423 5.073475 3.328372 13 H 3.118664 2.864064 3.150883 3.571115 3.005193 14 C 3.917740 3.854867 4.561362 4.676815 3.522713 15 H 3.663245 3.971798 4.788493 4.325924 3.827725 16 H 4.785431 4.627452 5.359469 5.632199 4.088756 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123808 3.099637 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099637 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651829 2.1194125 1.5776994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8856946335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716998283042E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087539 0.000000072 -0.000078211 2 1 0.000005770 0.000000161 -0.000016527 3 1 -0.000008105 0.000000042 -0.000005947 4 6 -0.000260937 0.000000332 0.000052311 5 1 -0.000035294 -0.000000025 0.000014558 6 6 -0.000261153 -0.000000155 0.000052494 7 6 -0.000087400 -0.000000003 -0.000078306 8 1 -0.000008122 -0.000000035 -0.000005931 9 1 -0.000035366 0.000000049 0.000014620 10 1 0.000005838 -0.000000164 -0.000016582 11 6 0.000330284 -0.000001118 0.000029325 12 1 0.000084085 0.000000838 -0.000065659 13 1 -0.000028195 0.000001208 0.000070066 14 6 0.000330254 0.000000885 0.000029367 15 1 -0.000028201 -0.000001192 0.000070073 16 1 0.000084080 -0.000000893 -0.000065652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330284 RMS 0.000094332 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 = 0.0006568793 Magnitude of analytic gradient = 0.0006535491 Magnitude of difference = 0.0000090789 Angle between gradients (degrees)= 0.7386 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856126589 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.92785 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821919 1.505558 0.638525 2 1 0 -0.206351 1.117393 1.438424 3 1 0 -0.849037 2.584878 0.608102 4 6 0 -1.482051 0.734639 -0.229444 5 1 0 -2.087549 1.185561 -1.021860 6 6 0 -1.482610 -0.733636 -0.229411 7 6 0 -0.822920 -1.505019 0.638482 8 1 0 -0.850861 -2.584319 0.608108 9 1 0 -2.088580 -1.184133 -1.021709 10 1 0 -0.206920 -1.117286 1.438259 11 6 0 2.199656 -0.664444 -0.423995 12 1 0 2.902891 -1.263024 0.139603 13 1 0 1.489247 -1.257925 -0.987000 14 6 0 2.200126 0.662973 -0.423944 15 1 0 1.490136 1.257000 -0.986903 16 1 0 2.903783 1.261012 0.139700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.080088 1.804437 0.000000 4 C 1.335463 2.134407 2.127339 0.000000 5 H 2.112130 3.097829 2.479672 1.094478 0.000000 6 C 2.490746 2.799431 3.480715 1.468275 2.162694 7 C 3.010578 2.810179 4.090093 2.490746 3.405179 8 H 4.090093 3.848049 5.169197 3.480715 4.289311 9 H 3.405179 3.859023 4.289311 2.162694 2.369694 10 H 2.810180 2.234679 3.848050 2.799432 3.859022 11 C 3.868821 3.525963 4.573603 3.943380 4.707450 12 H 4.667781 4.125615 5.394701 4.832656 5.678825 13 H 3.952299 3.794716 4.772741 3.656886 4.331895 14 C 3.312333 3.076694 3.749164 3.688006 4.360591 15 H 2.837147 2.963068 3.127144 3.111350 3.578569 16 H 3.766894 3.373462 4.006954 4.432705 5.125262 6 7 8 9 10 6 C 0.000000 7 C 1.335463 0.000000 8 H 2.127339 1.080088 0.000000 9 H 1.094478 2.112131 2.479672 0.000000 10 H 2.134408 1.081404 1.804438 3.097830 0.000000 11 C 3.688053 3.312309 3.749242 4.360769 3.076469 12 H 4.432724 3.766843 4.006990 5.125392 3.373228 13 H 3.111392 2.837140 3.127267 3.578757 2.962878 14 C 3.943463 3.868817 4.573681 4.707666 3.525761 15 H 3.657000 3.952323 4.772846 4.332153 3.794554 16 H 4.832733 4.667764 5.394750 5.679022 4.125412 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083456 1.807664 0.000000 14 C 1.327417 2.126247 2.124201 0.000000 15 H 2.124201 3.100873 2.514925 1.083456 0.000000 16 H 2.126247 2.524036 3.100872 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): 4.0772732 2.0944421 1.5620330 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7430868649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.716347746300E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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 -0.000102630 -0.000025445 -0.000090535 2 1 -0.000008642 0.000003319 -0.000030140 3 1 -0.000007974 -0.000001571 -0.000005428 4 6 -0.000228907 0.000022297 0.000068548 5 1 -0.000020149 -0.000004156 0.000029678 6 6 -0.000229124 -0.000022306 0.000068872 7 6 -0.000102498 0.000025663 -0.000090720 8 1 -0.000007981 0.000001591 -0.000005395 9 1 -0.000020119 0.000004232 0.000029901 10 1 -0.000008686 -0.000003360 -0.000030355 11 6 0.000316504 -0.000295033 0.000029905 12 1 -0.000264367 0.000202067 -0.000337359 13 1 0.000316266 0.000195419 0.000335186 14 6 0.000316633 0.000294811 0.000029957 15 1 0.000316157 -0.000195716 0.000335219 16 1 -0.000264483 -0.000201809 -0.000337335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337359 RMS 0.000175908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580074781 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 -0.821869 1.505558 0.638634 2 1 0 -0.206804 1.117395 1.438877 3 1 0 -0.848951 2.584879 0.608183 4 6 0 -1.481509 0.734639 -0.229662 5 1 0 -2.086541 1.185563 -1.022386 6 6 0 -1.482068 -0.733637 -0.229629 7 6 0 -0.822870 -1.505019 0.638591 8 1 0 -0.850774 -2.584320 0.608189 9 1 0 -2.087569 -1.184135 -1.022237 10 1 0 -0.207374 -1.117288 1.438713 11 6 0 2.199101 -0.664444 -0.423898 12 1 0 2.903210 -1.263010 0.136938 13 1 0 1.487842 -1.257910 -0.984196 14 6 0 2.199570 0.662974 -0.423848 15 1 0 1.488731 1.256985 -0.984099 16 1 0 2.904103 1.260998 0.137034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081371 0.000000 3 H 1.080090 1.804415 0.000000 4 C 1.335432 2.134337 2.127322 0.000000 5 H 2.112056 3.097721 2.479611 1.094444 0.000000 6 C 2.490730 2.799380 3.480705 1.468276 2.162679 7 C 3.010577 2.810169 4.090094 2.490730 3.405134 8 H 4.090094 3.848043 5.169199 3.480705 4.289279 9 H 3.405134 3.858938 4.289278 2.162679 2.369698 10 H 2.810170 2.234683 3.848044 2.799380 3.858938 11 C 3.868351 3.526082 4.573173 3.942341 4.706106 12 H 4.668285 4.127173 5.395093 4.832263 5.677778 13 H 3.950329 3.792780 4.771089 3.654671 4.329923 14 C 3.311783 3.076829 3.748638 3.686894 4.359139 15 H 2.834418 2.960597 3.124647 3.108753 3.576190 16 H 3.767529 3.375375 4.007500 4.432281 5.124107 6 7 8 9 10 6 C 0.000000 7 C 1.335432 0.000000 8 H 2.127322 1.080090 0.000000 9 H 1.094444 2.112056 2.479611 0.000000 10 H 2.134337 1.081372 1.804415 3.097721 0.000000 11 C 3.686941 3.311760 3.748715 4.359315 3.076607 12 H 4.432299 3.767479 4.007535 5.124236 3.375143 13 H 3.108794 2.834412 3.124769 3.576375 2.960409 14 C 3.942423 3.868347 4.573250 4.706319 3.525882 15 H 3.654784 3.950352 4.771193 4.330178 3.792620 16 H 4.832339 4.668269 5.395142 5.677973 4.126973 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805612 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123756 3.099653 2.514894 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773934 2.0954510 1.5625774 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7570122888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716329536181E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092562 0.000000146 -0.000067359 2 1 0.000003551 0.000000180 -0.000014410 3 1 -0.000008362 0.000000046 -0.000005189 4 6 -0.000244647 0.000000329 0.000049284 5 1 -0.000032192 -0.000000022 0.000013160 6 6 -0.000244916 -0.000000165 0.000049516 7 6 -0.000092397 -0.000000071 -0.000067472 8 1 -0.000008384 -0.000000040 -0.000005169 9 1 -0.000032281 0.000000043 0.000013236 10 1 0.000003633 -0.000000181 -0.000014478 11 6 0.000320121 -0.000001292 0.000021407 12 1 0.000074641 0.000000969 -0.000062786 13 1 -0.000020451 0.000001244 0.000065773 14 6 0.000320075 0.000001065 0.000021477 15 1 -0.000020461 -0.000001234 0.000065785 16 1 0.000074632 -0.000001018 -0.000062776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320121 RMS 0.000089947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006264435 Magnitude of analytic gradient = 0.0006231717 Magnitude of difference = 0.0000093280 Angle between gradients (degrees)= 0.8011 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.873009768 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.18893 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826614 1.505569 0.635530 2 1 0 -0.204913 1.117476 1.430741 3 1 0 -0.854044 2.584906 0.605345 4 6 0 -1.493648 0.734649 -0.227126 5 1 0 -2.105459 1.185567 -1.014695 6 6 0 -1.494223 -0.733638 -0.227080 7 6 0 -0.827605 -1.505026 0.635480 8 1 0 -0.855881 -2.584343 0.605365 9 1 0 -2.106550 -1.184127 -1.014494 10 1 0 -0.205427 -1.117369 1.430532 11 6 0 2.215134 -0.664443 -0.423163 12 1 0 2.944163 -1.263053 0.106494 13 1 0 1.479160 -1.257788 -0.952522 14 6 0 2.215601 0.662961 -0.423108 15 1 0 1.480042 1.256867 -0.952416 16 1 0 2.945050 1.261014 0.106599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081429 0.000000 3 H 1.080107 1.804439 0.000000 4 C 1.335451 2.134460 2.127335 0.000000 5 H 2.112129 3.097882 2.479662 1.094489 0.000000 6 C 2.490752 2.799520 3.480732 1.468287 2.162706 7 C 3.010595 2.810285 4.090128 2.490752 3.405185 8 H 4.090128 3.848177 5.169249 3.480732 4.289320 9 H 3.405184 3.859116 4.289320 2.162706 2.369695 10 H 2.810286 2.234845 3.848179 2.799520 3.859116 11 C 3.883557 3.531122 4.586497 3.968747 4.737085 12 H 4.707856 4.163800 5.429734 4.878143 5.722892 13 H 3.933782 3.762701 4.757844 3.651518 4.338588 14 C 3.329530 3.082568 3.764878 3.715114 4.392568 15 H 2.811421 2.921976 3.104556 3.105091 3.586751 16 H 3.816415 3.419974 4.053955 4.482240 5.174035 6 7 8 9 10 6 C 0.000000 7 C 1.335451 0.000000 8 H 2.127335 1.080107 0.000000 9 H 1.094489 2.112130 2.479662 0.000000 10 H 2.134461 1.081430 1.804440 3.097883 0.000000 11 C 3.715181 3.329500 3.764973 4.392801 3.082280 12 H 4.482279 3.816361 4.054013 5.174220 3.419681 13 H 3.105157 2.811412 3.104702 3.587002 2.921728 14 C 3.968842 3.883539 4.586583 4.737347 3.530854 15 H 3.651640 3.933790 4.757953 4.338888 3.762479 16 H 4.878229 4.707825 5.429790 5.723131 4.163534 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807700 0.000000 14 C 1.327404 2.126219 2.124123 0.000000 15 H 2.124123 3.100796 2.514655 1.083484 0.000000 16 H 2.126219 2.524066 3.100796 1.081829 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889241 2.0697198 1.5465609 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6061431157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.715725636283E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106792 -0.000021822 -0.000074907 2 1 -0.000009195 0.000002721 -0.000025090 3 1 -0.000008334 -0.000001347 -0.000004540 4 6 -0.000212633 0.000019106 0.000062029 5 1 -0.000018409 -0.000003500 0.000025519 6 6 -0.000212899 -0.000019164 0.000062438 7 6 -0.000106643 0.000022077 -0.000075132 8 1 -0.000008343 0.000001369 -0.000004498 9 1 -0.000018373 0.000003590 0.000025796 10 1 -0.000009247 -0.000002773 -0.000025355 11 6 0.000306144 -0.000273055 0.000020177 12 1 -0.000260501 0.000187211 -0.000297207 13 1 0.000309840 0.000180344 0.000293813 14 6 0.000306210 0.000272838 0.000020249 15 1 0.000309763 -0.000180665 0.000293870 16 1 -0.000260588 -0.000186931 -0.000297163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309840 RMS 0.000163757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587970508 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 -0.826553 1.505570 0.635624 2 1 0 -0.205321 1.117480 1.431167 3 1 0 -0.853949 2.584908 0.605410 4 6 0 -1.493133 0.734649 -0.227341 5 1 0 -2.104513 1.185568 -1.015205 6 6 0 -1.493707 -0.733639 -0.227295 7 6 0 -0.827545 -1.505027 0.635575 8 1 0 -0.855785 -2.584345 0.605429 9 1 0 -2.105600 -1.184129 -1.015007 10 1 0 -0.205838 -1.117373 1.430960 11 6 0 2.214594 -0.664443 -0.423055 12 1 0 2.944461 -1.263039 0.103803 13 1 0 1.477808 -1.257777 -0.949672 14 6 0 2.215060 0.662961 -0.423000 15 1 0 1.478691 1.256857 -0.949566 16 1 0 2.945348 1.261000 0.103908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081402 0.000000 3 H 1.080108 1.804421 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097790 2.479608 1.094461 0.000000 6 C 2.490739 2.799478 3.480724 1.468288 2.162693 7 C 3.010597 2.810280 4.090132 2.490739 3.405147 8 H 4.090131 3.848176 5.169254 3.480724 4.289292 9 H 3.405146 3.859045 4.289291 2.162693 2.369698 10 H 2.810281 2.234854 3.848177 2.799478 3.859045 11 C 3.883083 3.531200 4.586063 3.967745 4.735807 12 H 4.708352 4.165321 5.430122 4.877772 5.721887 13 H 3.931836 3.760740 4.756217 3.649386 4.336733 14 C 3.328977 3.082656 3.764349 3.714044 4.391189 15 H 2.808707 2.919454 3.102076 3.102587 3.584514 16 H 3.817038 3.421832 4.054491 4.481840 5.172930 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127320 1.080108 0.000000 9 H 1.094461 2.112065 2.479608 0.000000 10 H 2.134401 1.081403 1.804422 3.097790 0.000000 11 C 3.714109 3.328947 3.764443 4.391418 3.082371 12 H 4.481878 3.816984 4.054547 5.173111 3.421542 13 H 3.102652 2.808699 3.102222 3.584760 2.919210 14 C 3.967839 3.883066 4.586149 4.736066 3.530936 15 H 3.649506 3.931844 4.756324 4.337030 3.760520 16 H 4.877858 4.708323 5.430177 5.722124 4.165058 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123714 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524039 3.099669 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): 4.0890468 2.0706839 1.5470813 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6194273919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715710128580E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098808 0.000000145 -0.000054086 2 1 0.000001050 0.000000177 -0.000011881 3 1 -0.000008730 0.000000043 -0.000004218 4 6 -0.000226448 0.000000302 0.000045441 5 1 -0.000028715 -0.000000013 0.000011454 6 6 -0.000226783 -0.000000151 0.000045734 7 6 -0.000098609 -0.000000061 -0.000054220 8 1 -0.000008757 -0.000000036 -0.000004192 9 1 -0.000028826 0.000000032 0.000011549 10 1 0.000001151 -0.000000175 -0.000011965 11 6 0.000309427 -0.000001376 0.000011764 12 1 0.000064914 0.000001024 -0.000057764 13 1 -0.000012555 0.000001201 0.000059121 14 6 0.000309358 0.000001153 0.000011873 15 1 -0.000012569 -0.000001198 0.000059139 16 1 0.000064902 -0.000001066 -0.000057747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309427 RMS 0.000085239 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 = 0.0005933424 Magnitude of analytic gradient = 0.0005905536 Magnitude of difference = 0.0000087804 Angle between gradients (degrees)= 0.8059 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.869037730 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44996 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832052 1.505578 0.632991 2 1 0 -0.204952 1.117562 1.424015 3 1 0 -0.859724 2.584932 0.602982 4 6 0 -1.505268 0.734659 -0.224830 5 1 0 -2.122687 1.185577 -1.008025 6 6 0 -1.505863 -0.733640 -0.224765 7 6 0 -0.833030 -1.505030 0.632933 8 1 0 -0.861580 -2.584364 0.603021 9 1 0 -2.123860 -1.184126 -1.007755 10 1 0 -0.205392 -1.117454 1.423747 11 6 0 2.231377 -0.664443 -0.422768 12 1 0 2.983358 -1.263072 0.073581 13 1 0 1.472674 -1.257680 -0.919132 14 6 0 2.231838 0.662949 -0.422706 15 1 0 1.473547 1.256760 -0.919012 16 1 0 2.984236 1.261007 0.073699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081448 0.000000 3 H 1.080126 1.804438 0.000000 4 C 1.335437 2.134508 2.127325 0.000000 5 H 2.112125 3.097927 2.479640 1.094499 0.000000 6 C 2.490756 2.799607 3.480745 1.468299 2.162721 7 C 3.010608 2.810389 4.090159 2.490756 3.405191 8 H 4.090159 3.848305 5.169297 3.480745 4.289325 9 H 3.405190 3.859207 4.289325 2.162721 2.369703 10 H 2.810390 2.235016 3.848307 2.799607 3.859207 11 C 3.899770 3.538622 4.600598 3.994893 4.766862 12 H 4.747179 4.201953 5.464127 4.922168 5.765193 13 H 3.918729 3.734507 4.745796 3.649603 4.347876 14 C 3.348424 3.091116 3.782038 3.743028 4.424662 15 H 2.790414 2.885569 3.086205 3.102872 3.598040 16 H 3.864800 3.466244 4.099872 4.530100 5.220774 6 7 8 9 10 6 C 0.000000 7 C 1.335437 0.000000 8 H 2.127324 1.080126 0.000000 9 H 1.094500 2.112126 2.479640 0.000000 10 H 2.134509 1.081449 1.804439 3.097929 0.000000 11 C 3.743121 3.348385 3.782159 4.424970 3.090740 12 H 4.530168 3.864743 4.099960 5.221034 3.465874 13 H 3.102974 2.790405 3.086387 3.598377 2.885247 14 C 3.995004 3.899734 4.600695 4.767187 3.538264 15 H 3.649734 3.918714 4.745908 4.348234 3.734200 16 H 4.922265 4.747129 5.464190 5.765489 4.201599 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083484 1.807671 0.000000 14 C 1.327391 2.126179 2.124049 0.000000 15 H 2.124049 3.100697 2.514440 1.083484 0.000000 16 H 2.126179 2.524079 3.100697 1.081755 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): 4.0997201 2.0440786 1.5306827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4583357306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.715156700348E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109319 -0.000017627 -0.000058116 2 1 -0.000009354 0.000002090 -0.000019770 3 1 -0.000008598 -0.000001101 -0.000003571 4 6 -0.000194931 0.000015360 0.000054223 5 1 -0.000016780 -0.000002766 0.000020882 6 6 -0.000195268 -0.000015476 0.000054741 7 6 -0.000109138 0.000017928 -0.000058391 8 1 -0.000008611 0.000001127 -0.000003517 9 1 -0.000016741 0.000002872 0.000021226 10 1 -0.000009412 -0.000002152 -0.000020096 11 6 0.000292593 -0.000245733 0.000010087 12 1 -0.000246437 0.000168485 -0.000254048 13 1 0.000292969 0.000161930 0.000250026 14 6 0.000292572 0.000245520 0.000010187 15 1 0.000292936 -0.000162280 0.000250113 16 1 -0.000246481 -0.000168176 -0.000253976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292969 RMS 0.000148954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573595731 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 -0.831984 1.505580 0.633066 2 1 0 -0.205298 1.117569 1.424391 3 1 0 -0.859624 2.584936 0.603026 4 6 0 -1.504803 0.734659 -0.225031 5 1 0 -2.121844 1.185577 -1.008492 6 6 0 -1.505397 -0.733641 -0.224967 7 6 0 -0.832963 -1.505033 0.633008 8 1 0 -0.861479 -2.584368 0.603064 9 1 0 -2.123012 -1.184127 -1.008225 10 1 0 -0.205742 -1.117460 1.424126 11 6 0 2.230875 -0.664443 -0.422652 12 1 0 2.983634 -1.263059 0.070939 13 1 0 1.471421 -1.257673 -0.916315 14 6 0 2.231337 0.662949 -0.422590 15 1 0 1.472294 1.256754 -0.916195 16 1 0 2.984512 1.260995 0.071057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081427 0.000000 3 H 1.080127 1.804425 0.000000 4 C 1.335416 2.134462 2.127312 0.000000 5 H 2.112073 3.097854 2.479595 1.094477 0.000000 6 C 2.490746 2.799575 3.480739 1.468300 2.162710 7 C 3.010613 2.810390 4.090165 2.490746 3.405161 8 H 4.090164 3.848310 5.169304 3.480739 4.289303 9 H 3.405160 3.859152 4.289302 2.162710 2.369705 10 H 2.810390 2.235029 3.848311 2.799575 3.859152 11 C 3.899313 3.538654 4.600180 3.993974 4.765705 12 H 4.747661 4.203393 5.464505 4.921843 5.764278 13 H 3.916864 3.732569 4.744240 3.647625 4.346208 14 C 3.347890 3.091150 3.781529 3.742046 4.423416 15 H 2.787798 2.883060 3.083819 3.100548 3.596028 16 H 3.865400 3.467992 4.100389 4.529751 5.219769 6 7 8 9 10 6 C 0.000000 7 C 1.335416 0.000000 8 H 2.127312 1.080127 0.000000 9 H 1.094477 2.112073 2.479595 0.000000 10 H 2.134462 1.081427 1.804426 3.097854 0.000000 11 C 3.742138 3.347852 3.781648 4.423720 3.090779 12 H 4.529817 3.865344 4.100477 5.220025 3.467626 13 H 3.100648 2.787790 3.084000 3.596360 2.882742 14 C 3.994083 3.899278 4.600277 4.766027 3.538300 15 H 3.647755 3.916849 4.744351 4.346561 3.732265 16 H 4.921940 4.747612 5.464568 5.764571 4.203042 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082772 1.805959 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.123682 3.099684 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099684 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998504 2.0449584 1.5311564 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4705565581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715144143328E-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 -0.000103658 0.000000091 -0.000040400 2 1 -0.000001318 0.000000157 -0.000009266 3 1 -0.000009001 0.000000035 -0.000003189 4 6 -0.000206299 0.000000259 0.000040767 5 1 -0.000025060 -0.000000003 0.000009598 6 6 -0.000206727 -0.000000123 0.000041143 7 6 -0.000103408 0.000000004 -0.000040564 8 1 -0.000009035 -0.000000028 -0.000003155 9 1 -0.000025201 0.000000019 0.000009720 10 1 -0.000001189 -0.000000153 -0.000009371 11 6 0.000295552 -0.000001348 0.000002409 12 1 0.000055767 0.000000989 -0.000051682 13 1 -0.000005802 0.000001089 0.000051526 14 6 0.000295451 0.000001127 0.000002570 15 1 -0.000005821 -0.000001091 0.000051553 16 1 0.000055750 -0.000001024 -0.000051657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295552 RMS 0.000079945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005559683 Magnitude of analytic gradient = 0.0005538724 Magnitude of difference = 0.0000076862 Angle between gradients (degrees)= 0.7635 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854713124 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71097 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838252 1.505583 0.630966 2 1 0 -0.206546 1.117646 1.418372 3 1 0 -0.866100 2.584954 0.601071 4 6 0 -1.516844 0.734669 -0.222592 5 1 0 -2.139096 1.185590 -1.001965 6 6 0 -1.517470 -0.733643 -0.222501 7 6 0 -0.839214 -1.505029 0.630897 8 1 0 -0.867983 -2.584380 0.601138 9 1 0 -2.140384 -1.184130 -1.001597 10 1 0 -0.206882 -1.117533 1.418019 11 6 0 2.248343 -0.664444 -0.422834 12 1 0 3.020601 -1.263083 0.041162 13 1 0 1.469569 -1.257599 -0.887150 14 6 0 2.248797 0.662937 -0.422761 15 1 0 1.470427 1.256677 -0.887007 16 1 0 3.021465 1.260995 0.041302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080144 1.804434 0.000000 4 C 1.335424 2.134552 2.127309 0.000000 5 H 2.112120 3.097966 2.479610 1.094509 0.000000 6 C 2.490757 2.799688 3.480752 1.468311 2.162738 7 C 3.010612 2.810482 4.090180 2.490757 3.405196 8 H 4.090179 3.848424 5.169334 3.480752 4.289329 9 H 3.405196 3.859294 4.289328 2.162738 2.369720 10 H 2.810483 2.235179 3.848426 2.799689 3.859294 11 C 3.917471 3.548572 4.615921 4.021722 4.796628 12 H 4.785825 4.240172 5.497938 4.964775 5.805737 13 H 3.907158 3.710335 4.736598 3.650950 4.359452 14 C 3.369015 3.102457 3.800653 3.771640 4.456709 15 H 2.774202 2.854179 3.072142 3.104470 3.612053 16 H 3.912153 3.512396 4.144800 4.576343 5.265499 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127309 1.080144 0.000000 9 H 1.094509 2.112122 2.479610 0.000000 10 H 2.134554 1.081461 1.804436 3.097968 0.000000 11 C 3.771773 3.368967 3.800810 4.457125 3.101961 12 H 4.576452 3.912096 4.144935 5.265866 3.511917 13 H 3.104624 2.774196 3.072376 3.612514 2.853753 14 C 4.021854 3.917408 4.616032 4.797043 3.548084 15 H 3.651092 3.907108 4.736714 4.359889 3.709903 16 H 4.964887 4.785744 5.498011 5.806114 4.239689 11 12 13 14 15 11 C 0.000000 12 H 1.081685 0.000000 13 H 1.083472 1.807621 0.000000 14 C 1.327381 2.126137 2.123985 0.000000 15 H 2.123986 3.100601 2.514277 1.083472 0.000000 16 H 2.126136 2.524077 3.100600 1.081685 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095023 2.0176381 1.5144715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2996657144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714642172912E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108865 -0.000013414 -0.000042272 2 1 -0.000009131 0.000001504 -0.000014765 3 1 -0.000008633 -0.000000856 -0.000002651 4 6 -0.000175899 0.000011586 0.000045753 5 1 -0.000015179 -0.000002052 0.000016298 6 6 -0.000176339 -0.000011773 0.000046424 7 6 -0.000108633 0.000013775 -0.000042619 8 1 -0.000008652 0.000000886 -0.000002581 9 1 -0.000015141 0.000002179 0.000016731 10 1 -0.000009192 -0.000001579 -0.000015173 11 6 0.000274555 -0.000219076 0.000001421 12 1 -0.000229134 0.000150087 -0.000214559 13 1 0.000272461 0.000144166 0.000210374 14 6 0.000274414 0.000218864 0.000001566 15 1 0.000272489 -0.000144564 0.000210502 16 1 -0.000229120 -0.000149732 -0.000214449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274555 RMS 0.000134107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543651079 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 -0.838181 1.505586 0.631022 2 1 0 -0.206831 1.117654 1.418696 3 1 0 -0.866000 2.584958 0.601098 4 6 0 -1.516435 0.734669 -0.222775 5 1 0 -2.138364 1.185590 -1.002383 6 6 0 -1.517059 -0.733643 -0.222685 7 6 0 -0.839143 -1.505032 0.630954 8 1 0 -0.867881 -2.584384 0.601164 9 1 0 -2.139646 -1.184130 -1.002018 10 1 0 -0.207172 -1.117541 1.418346 11 6 0 2.247890 -0.664444 -0.422718 12 1 0 3.020843 -1.263072 0.038615 13 1 0 1.468443 -1.257596 -0.884422 14 6 0 2.248344 0.662937 -0.422644 15 1 0 1.469301 1.256674 -0.884278 16 1 0 3.021707 1.260984 0.038755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081444 0.000000 3 H 1.080145 1.804425 0.000000 4 C 1.335407 2.134518 2.127299 0.000000 5 H 2.112081 3.097911 2.479575 1.094492 0.000000 6 C 2.490751 2.799666 3.480748 1.468312 2.162730 7 C 3.010618 2.810487 4.090187 2.490751 3.405174 8 H 4.090187 3.848433 5.169342 3.480748 4.289311 9 H 3.405174 3.859254 4.289310 2.162730 2.369721 10 H 2.810488 2.235195 3.848434 2.799666 3.859254 11 C 3.917043 3.548568 4.615530 4.020900 4.795608 12 H 4.786280 4.241505 5.498297 4.964493 5.804915 13 H 3.905414 3.708464 4.735146 3.649163 4.357995 14 C 3.368517 3.102448 3.800177 3.770763 4.455611 15 H 2.771744 2.851743 3.069904 3.102370 3.610297 16 H 3.912716 3.514007 4.145287 4.576040 5.264597 6 7 8 9 10 6 C 0.000000 7 C 1.335407 0.000000 8 H 2.127299 1.080145 0.000000 9 H 1.094492 2.112081 2.479574 0.000000 10 H 2.134518 1.081445 1.804426 3.097912 0.000000 11 C 3.770894 3.368469 3.800333 4.456022 3.101957 12 H 4.576148 3.912659 4.145420 5.264960 3.513534 13 H 3.102522 2.771740 3.070137 3.610752 2.851323 14 C 4.021030 3.916981 4.615641 4.796018 3.548085 15 H 3.649303 3.905364 4.735260 4.358427 3.708037 16 H 4.964604 4.786200 5.498369 5.805288 4.241028 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806093 0.000000 14 C 1.327381 2.125800 2.123660 0.000000 15 H 2.123660 3.099698 2.514270 1.082838 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096359 2.0184198 1.5148914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3106789887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714632115972E-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 -0.000105449 0.000000022 -0.000027927 2 1 -0.000003267 0.000000132 -0.000006834 3 1 -0.000009038 0.000000025 -0.000002238 4 6 -0.000184683 0.000000218 0.000035468 5 1 -0.000021422 0.000000005 0.000007751 6 6 -0.000185240 -0.000000096 0.000035963 7 6 -0.000105122 0.000000086 -0.000028134 8 1 -0.000009081 -0.000000017 -0.000002193 9 1 -0.000021604 0.000000007 0.000007910 10 1 -0.000003101 -0.000000124 -0.000006970 11 6 0.000277279 -0.000001254 -0.000005209 12 1 0.000047642 0.000000903 -0.000045633 13 1 -0.000000817 0.000000950 0.000044288 14 6 0.000277130 0.000001034 -0.000004975 15 1 -0.000000843 -0.000000959 0.000044327 16 1 0.000047618 -0.000000932 -0.000045595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277279 RMS 0.000073940 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 = 0.0005137371 Magnitude of analytic gradient = 0.0005122708 Magnitude of difference = 0.0000065053 Angle between gradients (degrees)= 0.7079 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848075714 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97202 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845156 1.505583 0.629463 2 1 0 -0.209655 1.117725 1.413855 3 1 0 -0.873114 2.584970 0.599626 4 6 0 -1.528287 0.734678 -0.220456 5 1 0 -2.154568 1.185607 -0.996604 6 6 0 -1.528956 -0.733645 -0.220326 7 6 0 -0.846092 -1.505022 0.629378 8 1 0 -0.875036 -2.584388 0.599735 9 1 0 -2.156027 -1.184138 -0.996090 10 1 0 -0.209835 -1.117604 1.413378 11 6 0 2.265892 -0.664447 -0.423336 12 1 0 3.056130 -1.263088 0.009191 13 1 0 1.469315 -1.257542 -0.856461 14 6 0 2.266334 0.662925 -0.423243 15 1 0 1.470150 1.256612 -0.856280 16 1 0 3.056971 1.260978 0.009367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081465 0.000000 3 H 1.080162 1.804427 0.000000 4 C 1.335411 2.134593 2.127290 0.000000 5 H 2.112117 3.098001 2.479575 1.094518 0.000000 6 C 2.490755 2.799763 3.480755 1.468323 2.162758 7 C 3.010604 2.810562 4.090189 2.490756 3.405203 8 H 4.090188 3.848528 5.169359 3.480755 4.289331 9 H 3.405202 3.859375 4.289330 2.162758 2.369745 10 H 2.810563 2.235329 3.848531 2.799764 3.859375 11 C 3.936500 3.560862 4.632334 4.049013 4.826158 12 H 4.823931 4.278633 5.531286 5.006065 5.844579 13 H 3.898667 3.689874 4.729911 3.655005 4.372773 14 C 3.391111 3.116455 3.820557 3.800713 4.488465 15 H 2.762256 2.827463 3.061876 3.109230 3.628128 16 H 3.958654 3.558645 4.188906 4.621082 5.308276 6 7 8 9 10 6 C 0.000000 7 C 1.335411 0.000000 8 H 2.127290 1.080162 0.000000 9 H 1.094519 2.112118 2.479575 0.000000 10 H 2.134595 1.081467 1.804429 3.098004 0.000000 11 C 3.800904 3.391049 3.820769 4.489041 3.115781 12 H 4.621255 3.958598 4.189110 5.308804 3.558010 13 H 3.109464 2.762259 3.062190 3.628772 2.826888 14 C 4.049174 3.936394 4.632465 4.826704 3.560180 15 H 3.655160 3.898560 4.730027 4.373324 3.689255 16 H 5.006197 4.823802 5.531370 5.845073 4.277958 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.083464 1.807585 0.000000 14 C 1.327372 2.126101 2.123937 0.000000 15 H 2.123938 3.100526 2.514153 1.083464 0.000000 16 H 2.126100 2.524067 3.100524 1.081631 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182304 1.9906838 1.4980758 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1319139198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714181029268E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 -0.000105226 -0.000009575 -0.000028592 2 1 -0.000008627 0.000001005 -0.000010395 3 1 -0.000008401 -0.000000628 -0.000001858 4 6 -0.000155949 0.000008165 0.000037225 5 1 -0.000013546 -0.000001421 0.000012123 6 6 -0.000156548 -0.000008439 0.000038115 7 6 -0.000104905 0.000010014 -0.000029047 8 1 -0.000008430 0.000000662 -0.000001766 9 1 -0.000013517 0.000001574 0.000012677 10 1 -0.000008681 -0.000001097 -0.000010913 11 6 0.000252319 -0.000197675 -0.000004947 12 1 -0.000215066 0.000135271 -0.000182531 13 1 0.000254710 0.000130014 0.000178418 14 6 0.000252013 0.000197461 -0.000004742 15 1 0.000254824 -0.000130497 0.000178602 16 1 -0.000214968 -0.000134834 -0.000182367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254824 RMS 0.000121211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580089106 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 -0.845083 1.505587 0.629507 2 1 0 -0.209892 1.117735 1.414139 3 1 0 -0.873016 2.584975 0.599641 4 6 0 -1.527923 0.734679 -0.220623 5 1 0 -2.153924 1.185606 -0.996981 6 6 0 -1.528590 -0.733645 -0.220495 7 6 0 -0.846020 -1.505026 0.629423 8 1 0 -0.874936 -2.584393 0.599748 9 1 0 -2.155376 -1.184138 -0.996472 10 1 0 -0.210079 -1.117614 1.413666 11 6 0 2.265479 -0.664447 -0.423221 12 1 0 3.056326 -1.263079 0.006736 13 1 0 1.468313 -1.257541 -0.853824 14 6 0 2.265922 0.662925 -0.423128 15 1 0 1.469148 1.256610 -0.853644 16 1 0 3.057167 1.260970 0.006912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081455 0.000000 3 H 1.080163 1.804421 0.000000 4 C 1.335399 2.134569 2.127283 0.000000 5 H 2.112088 3.097962 2.479549 1.094507 0.000000 6 C 2.490752 2.799750 3.480753 1.468324 2.162752 7 C 3.010613 2.810571 4.090198 2.490752 3.405188 8 H 4.090197 3.848541 5.169369 3.480753 4.289318 9 H 3.405187 3.859349 4.289317 2.162752 2.369745 10 H 2.810572 2.235348 3.848543 2.799750 3.859349 11 C 3.936100 3.560832 4.631970 4.048271 4.825249 12 H 4.824349 4.279864 5.531617 5.005803 5.843818 13 H 3.897044 3.688084 4.728563 3.653397 4.371506 14 C 3.390645 3.116417 3.820113 3.799923 4.487487 15 H 2.759963 2.825120 3.059791 3.107340 3.626602 16 H 3.959169 3.560124 4.189351 4.620801 5.307443 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 2.127283 1.080162 0.000000 9 H 1.094507 2.112088 2.479548 0.000000 10 H 2.134569 1.081456 1.804422 3.097963 0.000000 11 C 3.800111 3.390584 3.820323 4.488057 3.115751 12 H 4.620973 3.959114 4.189553 5.307965 3.559497 13 H 3.107572 2.759966 3.060103 3.627239 2.824552 14 C 4.048430 3.935995 4.632099 4.825789 3.560156 15 H 3.653550 3.896938 4.728677 4.372050 3.687470 16 H 5.005934 4.824223 5.531701 5.844308 4.279196 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806205 0.000000 14 C 1.327372 2.125797 2.123645 0.000000 15 H 2.123645 3.099712 2.514150 1.082891 0.000000 16 H 2.125797 2.524049 3.099713 1.081046 1.806206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183599 1.9913822 1.4984510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1418866862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714172729093E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103818 -0.000000027 -0.000017434 2 1 -0.000004708 0.000000110 -0.000004714 3 1 -0.000008807 0.000000018 -0.000001436 4 6 -0.000162324 0.000000180 0.000029838 5 1 -0.000017935 0.000000010 0.000006014 6 6 -0.000163074 -0.000000072 0.000030509 7 6 -0.000103373 0.000000152 -0.000017709 8 1 -0.000008864 -0.000000008 -0.000001375 9 1 -0.000018181 -0.000000001 0.000006228 10 1 -0.000004484 -0.000000099 -0.000004897 11 6 0.000254920 -0.000001168 -0.000010580 12 1 0.000040553 0.000000822 -0.000040256 13 1 0.000002455 0.000000834 0.000038098 14 6 0.000254704 0.000000943 -0.000010241 15 1 0.000002418 -0.000000850 0.000038156 16 1 0.000040518 -0.000000845 -0.000040202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254920 RMS 0.000067290 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 = 0.0004672345 Magnitude of analytic gradient = 0.0004662010 Magnitude of difference = 0.0000056010 Angle between gradients (degrees)= 0.6758 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860422036 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.23314 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852680 1.505580 0.628470 2 1 0 -0.214204 1.117801 1.410481 3 1 0 -0.880683 2.584983 0.598631 4 6 0 -1.539497 0.734688 -0.218466 5 1 0 -2.168991 1.185625 -0.992019 6 6 0 -1.540233 -0.733647 -0.218276 7 6 0 -0.853576 -1.505009 0.628360 8 1 0 -0.882664 -2.584391 0.598804 9 1 0 -2.170714 -1.184151 -0.991279 10 1 0 -0.214143 -1.117668 1.409811 11 6 0 2.283852 -0.664452 -0.424221 12 1 0 3.090205 -1.263090 -0.022621 13 1 0 1.471312 -1.257503 -0.826674 14 6 0 2.284274 0.662913 -0.424098 15 1 0 1.472107 1.256557 -0.826433 16 1 0 3.091009 1.260961 -0.022387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081465 0.000000 3 H 1.080178 1.804416 0.000000 4 C 1.335399 2.134631 2.127269 0.000000 5 H 2.112114 3.098032 2.479537 1.094528 0.000000 6 C 2.490751 2.799833 3.480754 1.468335 2.162780 7 C 3.010589 2.810631 4.090189 2.490752 3.405210 8 H 4.090188 3.848621 5.169374 3.480753 4.289332 9 H 3.405209 3.859452 4.289331 2.162780 2.369777 10 H 2.810632 2.235470 3.848625 2.799834 3.859453 11 C 3.956644 3.575310 4.649660 4.076509 4.855202 12 H 4.861666 4.317585 5.564313 5.046149 5.881759 13 H 3.892687 3.672587 4.725259 3.661108 4.387256 14 C 3.414450 3.132890 3.841521 3.829969 4.519661 15 H 2.753796 2.804761 3.054693 3.116365 3.645552 16 H 4.004514 3.605279 4.232379 4.664439 5.349155 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 2.127268 1.080178 0.000000 9 H 1.094529 2.112116 2.479538 0.000000 10 H 2.134633 1.081468 1.804419 3.098035 0.000000 11 C 3.830252 3.414369 3.841819 4.520486 3.131942 12 H 4.664714 4.004461 4.232694 5.349935 3.604404 13 H 3.116726 2.753813 3.055131 3.646481 2.803958 14 C 4.076715 3.956470 4.649819 4.855951 3.574323 15 H 3.661279 3.892489 4.725371 4.387981 3.671672 16 H 5.046309 4.861462 5.564413 5.882436 4.316607 11 12 13 14 15 11 C 0.000000 12 H 1.081599 0.000000 13 H 1.083466 1.807581 0.000000 14 C 1.327365 2.126076 2.123905 0.000000 15 H 2.123906 3.100480 2.514060 1.083467 0.000000 16 H 2.126074 2.524052 3.100477 1.081598 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259259 1.9635335 1.4816554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9575166798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 -0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713771378863E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098944 -0.000006262 -0.000017348 2 1 -0.000007949 0.000000598 -0.000006724 3 1 -0.000007938 -0.000000426 -0.000001216 4 6 -0.000135598 0.000005243 0.000029008 5 1 -0.000011866 -0.000000892 0.000008476 6 6 -0.000136458 -0.000005630 0.000030239 7 6 -0.000098472 0.000006814 -0.000017972 8 1 -0.000007983 0.000000466 -0.000001089 9 1 -0.000011867 0.000001079 0.000009209 10 1 -0.000007980 -0.000000712 -0.000007403 11 6 0.000227070 -0.000183249 -0.000009034 12 1 -0.000207550 0.000125288 -0.000158331 13 1 0.000243051 0.000120517 0.000154368 14 6 0.000226509 0.000183025 -0.000008734 15 1 0.000243300 -0.000121156 0.000154639 16 1 -0.000207326 -0.000124703 -0.000158086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243300 RMS 0.000111103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575387463 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 -0.852605 1.505585 0.628507 2 1 0 -0.214408 1.117812 1.410742 3 1 0 -0.880585 2.584988 0.598640 4 6 0 -1.539158 0.734688 -0.218625 5 1 0 -2.168400 1.185624 -0.992373 6 6 0 -1.539892 -0.733647 -0.218437 7 6 0 -0.853501 -1.505014 0.628399 8 1 0 -0.882564 -2.584396 0.598811 9 1 0 -2.170113 -1.184151 -0.991640 10 1 0 -0.214357 -1.117679 1.410078 11 6 0 2.283460 -0.664452 -0.424108 12 1 0 3.090350 -1.263081 -0.025039 13 1 0 1.470402 -1.257503 -0.824074 14 6 0 2.283883 0.662913 -0.423985 15 1 0 1.471197 1.256556 -0.823833 16 1 0 3.091153 1.260955 -0.024805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081459 0.000000 3 H 1.080179 1.804413 0.000000 4 C 1.335392 2.134616 2.127264 0.000000 5 H 2.112095 3.098007 2.479518 1.094521 0.000000 6 C 2.490750 2.799828 3.480753 1.468335 2.162776 7 C 3.010599 2.810644 4.090200 2.490751 3.405201 8 H 4.090199 3.848638 5.169385 3.480753 4.289324 9 H 3.405200 3.859438 4.289322 2.162776 2.369775 10 H 2.810645 2.235491 3.848641 2.799828 3.859438 11 C 3.956256 3.575260 4.649307 4.075810 4.854356 12 H 4.862049 4.318743 5.564615 5.045880 5.881016 13 H 3.891145 3.670846 4.723981 3.659624 4.386123 14 C 3.413999 3.132828 3.841092 3.829225 4.518752 15 H 2.751611 2.802470 3.052710 3.114621 3.644189 16 H 4.004983 3.606663 4.232783 4.664152 5.348343 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 2.127263 1.080179 0.000000 9 H 1.094521 2.112095 2.479518 0.000000 10 H 2.134616 1.081460 1.804415 3.098008 0.000000 11 C 3.829506 3.413919 3.841387 4.519568 3.131891 12 H 4.664423 4.004931 4.233096 5.349114 3.605799 13 H 3.114979 2.751630 3.053145 3.645107 2.801678 14 C 4.076014 3.956084 4.649464 4.855096 3.574283 15 H 3.659791 3.890947 4.724089 4.386838 3.669938 16 H 5.046039 4.861847 5.564715 5.881687 4.317775 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806300 0.000000 14 C 1.327366 2.125794 2.123635 0.000000 15 H 2.123634 3.099725 2.514059 1.082935 0.000000 16 H 2.125794 2.524036 3.099726 1.081057 1.806301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260462 1.9641826 1.4820057 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9668257086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713764131825E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099321 -0.000000040 -0.000008936 2 1 -0.000005694 0.000000095 -0.000002913 3 1 -0.000008347 0.000000013 -0.000000793 4 6 -0.000139887 0.000000150 0.000024122 5 1 -0.000014657 0.000000012 0.000004420 6 6 -0.000140943 -0.000000055 0.000025070 7 6 -0.000098684 0.000000191 -0.000009324 8 1 -0.000008425 -0.000000001 -0.000000706 9 1 -0.000015004 -0.000000006 0.000004722 10 1 -0.000005376 -0.000000079 -0.000003171 11 6 0.000229665 -0.000001151 -0.000013923 12 1 0.000034287 0.000000790 -0.000035701 13 1 0.000004431 0.000000776 0.000033050 14 6 0.000229342 0.000000911 -0.000013427 15 1 0.000004377 -0.000000802 0.000033133 16 1 0.000034235 -0.000000805 -0.000035622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229665 RMS 0.000060201 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 = 0.0004178782 Magnitude of analytic gradient = 0.0004170849 Magnitude of difference = 0.0000051540 Angle between gradients (degrees)= 0.6989 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867934866 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 11.49430 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335232 1.405298 0.509449 2 1 0 -0.050677 1.043986 1.493644 3 1 0 -0.233225 2.477369 0.401782 4 6 0 -1.235090 0.700100 -0.283097 5 1 0 -1.824622 1.226176 -1.033235 6 6 0 -1.235595 -0.699268 -0.283095 7 6 0 -0.336269 -1.405119 0.509459 8 1 0 -0.234981 -2.477250 0.401756 9 1 0 -1.825508 -1.224915 -1.033235 10 1 0 -0.051369 -1.043999 1.493623 11 6 0 1.466698 -0.698686 -0.243303 12 1 0 2.020469 -1.244987 0.510687 13 1 0 1.329100 -1.240922 -1.171559 14 6 0 1.467158 0.697744 -0.243241 15 1 0 1.330007 1.240132 -1.171480 16 1 0 2.021337 1.243577 0.510797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086351 0.000000 3 H 1.082281 1.811097 0.000000 4 C 1.391107 2.162845 2.152086 0.000000 5 H 2.151800 3.092764 2.481391 1.089500 0.000000 6 C 2.422391 2.756767 3.400709 1.399368 2.148720 7 C 2.810417 2.654863 3.885347 2.422390 3.393937 8 H 3.885336 3.691246 4.954619 3.400706 4.278028 9 H 3.393939 3.831847 4.278031 2.148717 2.451091 10 H 2.654851 2.087986 3.691236 2.756776 3.831857 11 C 2.870599 2.890730 3.659672 3.042671 3.893825 12 H 3.545891 3.239637 4.352807 3.874548 4.824424 13 H 3.549404 3.771988 4.329197 3.336465 4.006453 14 C 2.077447 2.332483 2.544489 2.702543 3.426244 15 H 2.371882 3.007931 2.539607 2.767775 3.157688 16 H 2.362111 2.301970 2.572387 3.395577 4.144362 6 7 8 9 10 6 C 0.000000 7 C 1.391098 0.000000 8 H 2.152085 1.082278 0.000000 9 H 1.089501 2.151792 2.481394 0.000000 10 H 2.162858 1.086348 1.811103 3.092783 0.000000 11 C 2.702586 2.077592 2.544622 3.426299 2.332526 12 H 3.395563 2.362172 2.572430 4.144350 2.301971 13 H 2.767745 2.371969 2.539720 3.157679 3.007934 14 C 3.042713 2.870704 3.659766 3.893887 2.890725 15 H 3.336587 3.549561 4.329340 4.006600 3.772032 16 H 3.874598 3.545969 4.352863 4.824490 3.239608 11 12 13 14 15 11 C 0.000000 12 H 1.083331 0.000000 13 H 1.083795 1.818779 0.000000 14 C 1.396430 2.156099 2.153894 0.000000 15 H 2.153883 3.079324 2.481054 1.083800 0.000000 16 H 2.156079 2.488564 3.079326 1.083338 1.818792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4154471 3.9043508 2.4737409 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1647147369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.002126 0.000001 0.000327 Rot= 0.999953 0.000002 0.009673 -0.000001 Ang= 1.11 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) = 0.111546028348 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-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 0.015872178 -0.003627199 -0.003189103 2 1 -0.001146817 0.000423248 0.000460662 3 1 0.000256804 -0.000204684 -0.000173627 4 6 -0.002154526 -0.005700151 -0.002642860 5 1 -0.000442705 0.000181364 0.000573058 6 6 -0.002150811 0.005701735 -0.002641441 7 6 0.015878035 0.003617776 -0.003192104 8 1 0.000256397 0.000204703 -0.000172720 9 1 -0.000443108 -0.000181292 0.000572904 10 1 -0.001149058 -0.000422989 0.000459972 11 6 -0.014041421 -0.008134178 0.005693236 12 1 0.000791746 0.000331515 -0.000495636 13 1 0.000858279 0.000322094 -0.000224478 14 6 -0.014034299 0.008141016 0.005692756 15 1 0.000858335 -0.000322166 -0.000223599 16 1 0.000790972 -0.000330793 -0.000497020 ------------------------------------------------------------------- Cartesian Forces: Max 0.015878035 RMS 0.005080215 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 = 0.000022039 at pt 43 Maximum DWI gradient std dev = 0.030692615 at pt 31 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # 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 -0.317936 1.401318 0.505661 2 1 0 -0.065375 1.049029 1.502160 3 1 0 -0.230332 2.475154 0.399634 4 6 0 -1.237368 0.693941 -0.285911 5 1 0 -1.831030 1.228973 -1.025873 6 6 0 -1.237869 -0.693107 -0.285908 7 6 0 -0.318967 -1.401148 0.505668 8 1 0 -0.232088 -2.475037 0.399614 9 1 0 -1.831918 -1.227709 -1.025873 10 1 0 -0.066084 -1.049032 1.502141 11 6 0 1.451251 -0.707332 -0.237023 12 1 0 2.032323 -1.241653 0.505255 13 1 0 1.340484 -1.237590 -1.176009 14 6 0 1.451719 0.706398 -0.236962 15 1 0 1.341391 1.236794 -1.175928 16 1 0 2.033186 1.240245 0.505356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086694 0.000000 3 H 1.082608 1.810140 0.000000 4 C 1.404394 2.167221 2.157965 0.000000 5 H 2.159804 3.088829 2.479369 1.089146 0.000000 6 C 2.420635 2.758072 3.394551 1.387049 2.143311 7 C 2.802466 2.657192 3.878765 2.420632 3.398454 8 H 3.878755 3.696274 4.950191 3.394548 4.278822 9 H 3.398458 3.833426 4.278825 2.143309 2.456682 10 H 2.657182 2.098060 3.696266 2.758077 3.833431 11 C 2.850965 2.899950 3.655307 3.032264 3.891648 12 H 3.536809 3.262113 4.352634 3.881153 4.834651 13 H 3.541498 3.791788 4.328347 3.341917 4.020569 14 C 2.041097 2.333134 2.522508 2.689560 3.416417 15 H 2.368158 3.030907 2.546810 2.781513 3.175977 16 H 2.356633 2.331124 2.580637 3.408969 4.156555 6 7 8 9 10 6 C 0.000000 7 C 1.404384 0.000000 8 H 2.157964 1.082604 0.000000 9 H 1.089147 2.159796 2.479374 0.000000 10 H 2.167229 1.086690 1.810142 3.088843 0.000000 11 C 2.689601 2.041235 2.522641 3.416471 2.333185 12 H 3.408958 2.356694 2.580689 4.156550 2.331136 13 H 2.781483 2.368242 2.546929 3.175969 3.030920 14 C 3.032308 2.851066 3.655402 3.891712 2.899954 15 H 3.342040 3.541651 4.328494 4.020719 3.791838 16 H 3.881204 3.536889 4.352697 4.834717 3.262101 11 12 13 14 15 11 C 0.000000 12 H 1.083569 0.000000 13 H 1.084038 1.818050 0.000000 14 C 1.413730 2.163999 2.161775 0.000000 15 H 2.161767 3.073510 2.474385 1.084043 0.000000 16 H 2.163985 2.481899 3.073515 1.083574 1.818050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4263582 3.9381551 2.4887709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2411720823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000203 0.000000 0.000162 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) = 0.107284145577 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-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 0.032936853 -0.007847299 -0.007434116 2 1 -0.002350104 0.000871236 0.001117338 3 1 0.000489932 -0.000405040 -0.000359313 4 6 -0.004033848 -0.010449404 -0.005175807 5 1 -0.001044617 0.000453873 0.001256617 6 6 -0.004027039 0.010452632 -0.005175733 7 6 0.032943029 0.007825692 -0.007435816 8 1 0.000490578 0.000404853 -0.000359319 9 1 -0.001044970 -0.000453084 0.001256590 10 1 -0.002351271 -0.000869490 0.001117511 11 6 -0.029530535 -0.016261655 0.012100085 12 1 0.001760939 0.000645665 -0.000961525 13 1 0.001760438 0.000638039 -0.000542068 14 6 -0.029519887 0.016279883 0.012099588 15 1 0.001760206 -0.000639423 -0.000542093 16 1 0.001760297 -0.000646477 -0.000961937 ------------------------------------------------------------------- Cartesian Forces: Max 0.032943029 RMS 0.010519927 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 = 0.000013498 at pt 17 Maximum DWI gradient std dev = 0.010498556 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52258 # 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 -0.300558 1.397227 0.501631 2 1 0 -0.079852 1.054351 1.509679 3 1 0 -0.227307 2.472822 0.397407 4 6 0 -1.239467 0.688590 -0.288639 5 1 0 -1.837973 1.232042 -1.017838 6 6 0 -1.239964 -0.687754 -0.288637 7 6 0 -0.301586 -1.397069 0.501637 8 1 0 -0.229059 -2.472706 0.397386 9 1 0 -1.838864 -1.230772 -1.017838 10 1 0 -0.080566 -1.054343 1.509662 11 6 0 1.435641 -0.715846 -0.230588 12 1 0 2.043720 -1.237780 0.499599 13 1 0 1.351351 -1.233738 -1.179812 14 6 0 1.436114 0.714922 -0.230528 15 1 0 1.352256 1.232933 -1.179730 16 1 0 2.044579 1.236366 0.499698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087399 0.000000 3 H 1.083112 1.808577 0.000000 4 C 1.417125 2.170815 2.163010 0.000000 5 H 2.167883 3.083976 2.477236 1.088706 0.000000 6 C 2.419536 2.759480 3.389007 1.376343 2.138917 7 C 2.794297 2.659845 3.872007 2.419531 3.403163 8 H 3.871997 3.701296 4.945528 3.389003 4.279792 9 H 3.403168 3.834613 4.279795 2.138915 2.462814 10 H 2.659835 2.108695 3.701289 2.759484 3.834618 11 C 2.831185 2.908410 3.650668 3.021922 3.889805 12 H 3.526884 3.283853 4.351618 3.887356 4.844603 13 H 3.532426 3.810125 4.326473 3.346920 4.034613 14 C 2.004402 2.332742 2.500297 2.676342 3.406893 15 H 2.363422 3.052171 2.553371 2.794169 3.194335 16 H 2.350648 2.359321 2.588581 3.421474 4.168590 6 7 8 9 10 6 C 0.000000 7 C 1.417115 0.000000 8 H 2.163010 1.083108 0.000000 9 H 1.088708 2.167875 2.477243 0.000000 10 H 2.170822 1.087393 1.808579 3.083990 0.000000 11 C 2.676382 2.004539 2.500426 3.406948 2.332795 12 H 3.421466 2.350710 2.588631 4.168588 2.359337 13 H 2.794138 2.363504 2.553486 3.194326 3.052186 14 C 3.021965 2.831285 3.650760 3.889867 2.908415 15 H 3.347043 3.532578 4.326617 4.034762 3.810177 16 H 3.887407 3.526964 4.351679 4.844669 3.283842 11 12 13 14 15 11 C 0.000000 12 H 1.084135 0.000000 13 H 1.084593 1.816538 0.000000 14 C 1.430768 2.171478 2.169240 0.000000 15 H 2.169232 3.066381 2.466672 1.084598 0.000000 16 H 2.171464 2.474147 3.066387 1.084141 1.816535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4375777 3.9730222 2.5036620 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3275871466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100359009069 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-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=6.15D-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 0.046289222 -0.011421889 -0.011357937 2 1 -0.003168786 0.001236665 0.001417856 3 1 0.000731162 -0.000570839 -0.000531642 4 6 -0.004972020 -0.012402584 -0.006886377 5 1 -0.001587974 0.000715934 0.001899599 6 6 -0.004964065 0.012406699 -0.006886456 7 6 0.046297498 0.011391430 -0.011359411 8 1 0.000732252 0.000570529 -0.000531887 9 1 -0.001588511 -0.000714717 0.001899535 10 1 -0.003170059 -0.001234245 0.001418269 11 6 -0.041992696 -0.021931781 0.017463125 12 1 0.002371252 0.000977123 -0.001338277 13 1 0.002315751 0.000964754 -0.000665189 14 6 -0.041978591 0.021958114 0.017462622 15 1 0.002315328 -0.000966707 -0.000665222 16 1 0.002370237 -0.000978486 -0.001338608 ------------------------------------------------------------------- Cartesian Forces: Max 0.046297498 RMS 0.014739385 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 = 0.000021081 at pt 28 Maximum DWI gradient std dev = 0.006495875 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78387 # 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 -0.283087 1.392856 0.497148 2 1 0 -0.093594 1.059780 1.515937 3 1 0 -0.223794 2.470266 0.394906 4 6 0 -1.241209 0.684245 -0.291165 5 1 0 -1.845364 1.235443 -1.009050 6 6 0 -1.241704 -0.683408 -0.291162 7 6 0 -0.284112 -1.392709 0.497154 8 1 0 -0.225541 -2.470151 0.394884 9 1 0 -1.846257 -1.234167 -1.009050 10 1 0 -0.094314 -1.059761 1.515922 11 6 0 1.419679 -0.723910 -0.223904 12 1 0 2.054158 -1.233370 0.493869 13 1 0 1.361264 -1.229364 -1.182758 14 6 0 1.420157 0.722995 -0.223844 15 1 0 1.362167 1.228551 -1.182677 16 1 0 2.055011 1.231950 0.493967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088475 0.000000 3 H 1.083873 1.806414 0.000000 4 C 1.428833 2.173399 2.166955 0.000000 5 H 2.175803 3.078167 2.474948 1.088200 0.000000 6 C 2.418936 2.760882 3.384152 1.367654 2.135827 7 C 2.785565 2.662502 3.864798 2.418930 3.407835 8 H 3.864788 3.706020 4.940417 3.384149 4.280921 9 H 3.407841 3.835307 4.280923 2.135825 2.469610 10 H 2.662492 2.119541 3.706013 2.760886 3.835312 11 C 2.810698 2.915234 3.645091 3.011271 3.887932 12 H 3.515649 3.303937 4.349227 3.892682 4.853872 13 H 3.521649 3.826192 4.323042 3.351076 4.048198 14 C 1.967126 2.330602 2.477576 2.662500 3.397467 15 H 2.357047 3.070870 2.558495 2.805108 3.212234 16 H 2.343631 2.385492 2.595418 3.432416 4.179952 6 7 8 9 10 6 C 0.000000 7 C 1.428822 0.000000 8 H 2.166956 1.083869 0.000000 9 H 1.088202 2.175795 2.474956 0.000000 10 H 2.173407 1.088469 1.806418 3.078182 0.000000 11 C 2.662541 1.967263 2.477702 3.397522 2.330658 12 H 3.432410 2.343695 2.595467 4.179952 2.385511 13 H 2.805077 2.357128 2.558605 3.212225 3.070887 14 C 3.011314 2.810797 3.645179 3.887994 2.915241 15 H 3.351198 3.521799 4.323183 4.048347 3.826244 16 H 3.892731 3.515728 4.349286 4.853936 3.303927 11 12 13 14 15 11 C 0.000000 12 H 1.085040 0.000000 13 H 1.085494 1.814165 0.000000 14 C 1.446905 2.178172 2.175935 0.000000 15 H 2.175926 3.057894 2.457915 1.085500 0.000000 16 H 2.178158 2.465321 3.057901 1.085047 1.814161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4502349 4.0103120 2.5190213 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4352884131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000087 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) = 0.915814114799E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-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=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-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=2.50D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.14D-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=7.84D-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 0.054814959 -0.014244346 -0.014775190 2 1 -0.003499838 0.001459460 0.001366507 3 1 0.001002143 -0.000719296 -0.000700779 4 6 -0.004795098 -0.011834596 -0.007528175 5 1 -0.001977411 0.000928032 0.002429784 6 6 -0.004787761 0.011838785 -0.007528288 7 6 0.054825988 0.014208670 -0.014776780 8 1 0.001003528 0.000718865 -0.000701139 9 1 -0.001978126 -0.000926516 0.002429708 10 1 -0.003501311 -0.001456824 0.001366995 11 6 -0.050538232 -0.024453762 0.021346688 12 1 0.002528096 0.001269761 -0.001560723 13 1 0.002449394 0.001252679 -0.000576688 14 6 -0.050521835 0.024485181 0.021345793 15 1 0.002448741 -0.001254825 -0.000576712 16 1 0.002526763 -0.001271269 -0.001561000 ------------------------------------------------------------------- Cartesian Forces: Max 0.054825988 RMS 0.017441243 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 = 0.000018815 at pt 45 Maximum DWI gradient std dev = 0.004527269 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04515 # 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 -0.265576 1.388198 0.492191 2 1 0 -0.106295 1.065196 1.520816 3 1 0 -0.219648 2.467468 0.392067 4 6 0 -1.242564 0.680829 -0.293467 5 1 0 -1.853072 1.239143 -0.999517 6 6 0 -1.243057 -0.679990 -0.293465 7 6 0 -0.266598 -1.388063 0.492196 8 1 0 -0.221389 -2.467355 0.392044 9 1 0 -1.853969 -1.237861 -0.999517 10 1 0 -0.107021 -1.065168 1.520802 11 6 0 1.403385 -0.731446 -0.216973 12 1 0 2.063323 -1.228475 0.488213 13 1 0 1.369945 -1.224515 -1.184755 14 6 0 1.403869 0.730542 -0.216913 15 1 0 1.370846 1.223693 -1.184674 16 1 0 2.064171 1.227049 0.488309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089849 0.000000 3 H 1.084877 1.803688 0.000000 4 C 1.439492 2.174964 2.169884 0.000000 5 H 2.183472 3.071411 2.472522 1.087631 0.000000 6 C 2.418703 2.762158 3.379913 1.360819 2.133939 7 C 2.776261 2.665001 3.857116 2.418696 3.412377 8 H 3.857107 3.710295 4.934824 3.379909 4.282167 9 H 3.412385 3.835429 4.282170 2.133938 2.477004 10 H 2.664992 2.130363 3.710289 2.762162 3.835434 11 C 2.789487 2.920097 3.638436 3.000236 3.885886 12 H 3.502965 3.321812 4.345249 3.896839 4.862163 13 H 3.509037 3.839553 4.317859 3.354092 4.061005 14 C 1.929349 2.326432 2.454297 2.648007 3.388039 15 H 2.348790 3.086541 2.561788 2.814048 3.229268 16 H 2.335318 2.408981 2.600718 3.441516 4.190295 6 7 8 9 10 6 C 0.000000 7 C 1.439480 0.000000 8 H 2.169885 1.084872 0.000000 9 H 1.087632 2.183464 2.472532 0.000000 10 H 2.174973 1.089842 1.803692 3.071426 0.000000 11 C 2.648047 1.929483 2.454419 3.388094 2.326490 12 H 3.441512 2.335383 2.600766 4.190298 2.409004 13 H 2.814016 2.348869 2.561892 3.229259 3.086561 14 C 3.000279 2.789584 3.638521 3.885947 2.920105 15 H 3.354214 3.509185 4.317996 4.061153 3.839606 16 H 3.896887 3.503042 4.345305 4.862225 3.321802 11 12 13 14 15 11 C 0.000000 12 H 1.086206 0.000000 13 H 1.086662 1.810969 0.000000 14 C 1.461988 2.183994 2.181768 0.000000 15 H 2.181759 3.048147 2.448208 1.086669 0.000000 16 H 2.183979 2.455523 3.048156 1.086213 1.810962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4646853 4.0503324 2.5350040 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5679610145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000105 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) = 0.817020584733E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.89D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.86D-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 0.059517561 -0.016338512 -0.017615826 2 1 -0.003460403 0.001558480 0.001102740 3 1 0.001282337 -0.000843790 -0.000863080 4 6 -0.003906703 -0.010018333 -0.007430620 5 1 -0.002220877 0.001085836 0.002846359 6 6 -0.003900822 0.010022054 -0.007430746 7 6 0.059531589 0.016300491 -0.017617836 8 1 0.001283938 0.000843210 -0.000863517 9 1 -0.002221722 -0.001084129 0.002846302 10 1 -0.003462014 -0.001555906 0.001103258 11 6 -0.055861519 -0.024698688 0.023966828 12 1 0.002357148 0.001497438 -0.001639475 13 1 0.002275227 0.001477595 -0.000364937 14 6 -0.055843686 0.024732773 0.023965217 15 1 0.002274353 -0.001479682 -0.000364976 16 1 0.002355595 -0.001498837 -0.001639690 ------------------------------------------------------------------- Cartesian Forces: Max 0.059531589 RMS 0.018980671 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 = 0.000013993 at pt 45 Maximum DWI gradient std dev = 0.003301764 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.30643 # 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 -0.248078 1.383283 0.486768 2 1 0 -0.117738 1.070509 1.524290 3 1 0 -0.214785 2.464437 0.388843 4 6 0 -1.243529 0.678202 -0.295547 5 1 0 -1.860993 1.243100 -0.989242 6 6 0 -1.244020 -0.677362 -0.295544 7 6 0 -0.249095 -1.383159 0.486773 8 1 0 -0.216521 -2.464326 0.388818 9 1 0 -1.861892 -1.241813 -0.989242 10 1 0 -0.118469 -1.070473 1.524279 11 6 0 1.386807 -0.738425 -0.209811 12 1 0 2.071019 -1.223166 0.482775 13 1 0 1.377208 -1.219253 -1.185786 14 6 0 1.387296 0.737530 -0.209752 15 1 0 1.378105 1.218425 -1.185705 16 1 0 2.071862 1.221735 0.482871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091453 0.000000 3 H 1.086090 1.800471 0.000000 4 C 1.449165 2.175573 2.171944 0.000000 5 H 2.190833 3.063751 2.469976 1.087007 0.000000 6 C 2.418713 2.763216 3.376183 1.355564 2.133084 7 C 2.766443 2.667243 3.848995 2.418705 3.416734 8 H 3.848986 3.714044 4.928764 3.376179 4.283497 9 H 3.416743 3.834938 4.283499 2.133083 2.484913 10 H 2.667236 2.140982 3.714038 2.763220 3.834944 11 C 2.767620 2.922842 3.630676 2.988787 3.883576 12 H 3.488812 3.337118 4.339602 3.899643 4.869294 13 H 3.494594 3.849986 4.310855 3.355760 4.072807 14 C 1.891186 2.320109 2.430471 2.632893 3.378548 15 H 2.338550 3.098952 2.563015 2.820849 3.245145 16 H 2.325561 2.429357 2.604209 3.448650 4.199396 6 7 8 9 10 6 C 0.000000 7 C 1.449154 0.000000 8 H 2.171946 1.086084 0.000000 9 H 1.087008 2.190825 2.469987 0.000000 10 H 2.175582 1.091446 1.800476 3.063767 0.000000 11 C 2.632932 1.891319 2.430587 3.378603 2.320168 12 H 3.448648 2.325627 2.604256 4.199402 2.429384 13 H 2.820818 2.338628 2.563115 3.245136 3.098974 14 C 2.988831 2.767715 3.630758 3.883637 2.922853 15 H 3.355881 3.494739 4.310988 4.072954 3.850039 16 H 3.899690 3.488887 4.339654 4.869355 3.337110 11 12 13 14 15 11 C 0.000000 12 H 1.087564 0.000000 13 H 1.088033 1.807066 0.000000 14 C 1.475956 2.188927 2.186721 0.000000 15 H 2.186712 3.037322 2.437678 1.088040 0.000000 16 H 2.188913 2.444902 3.037332 1.087571 1.807058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4811073 4.0931817 2.5516758 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7273249055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.712567355965E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-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=3.97D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-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 0.061464039 -0.017719095 -0.019826977 2 1 -0.003185017 0.001568667 0.000745264 3 1 0.001546018 -0.000935762 -0.001012183 4 6 -0.002701327 -0.007919006 -0.006934332 5 1 -0.002348534 0.001192991 0.003166439 6 6 -0.002696949 0.007922012 -0.006934424 7 6 0.061481101 0.017680778 -0.019829661 8 1 0.001547763 0.000935056 -0.001012659 9 1 -0.002349477 -0.001191192 0.003166409 10 1 -0.003186689 -0.001566337 0.000745746 11 6 -0.058706861 -0.023589574 0.025577143 12 1 0.001994914 0.001654611 -0.001604903 13 1 0.001918425 0.001636136 -0.000107666 14 6 -0.058688037 0.023624529 0.025574616 15 1 0.001917390 -0.001638032 -0.000107731 16 1 0.001993243 -0.001655783 -0.001605080 ------------------------------------------------------------------- Cartesian Forces: Max 0.061481101 RMS 0.019695944 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 = 0.000010182 at pt 45 Maximum DWI gradient std dev = 0.002474393 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 = 1.56770 # 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 -0.230641 1.378159 0.480906 2 1 0 -0.127807 1.075669 1.526416 3 1 0 -0.209179 2.461204 0.385201 4 6 0 -1.244117 0.676209 -0.297417 5 1 0 -1.869051 1.247275 -0.978212 6 6 0 -1.244607 -0.675368 -0.297414 7 6 0 -0.231652 -1.378045 0.480910 8 1 0 -0.210908 -2.461096 0.385174 9 1 0 -1.869954 -1.245981 -0.978213 10 1 0 -0.128543 -1.075625 1.526406 11 6 0 1.370004 -0.744847 -0.202440 12 1 0 2.077165 -1.217522 0.477681 13 1 0 1.382966 -1.213642 -1.185903 14 6 0 1.370499 0.743963 -0.202382 15 1 0 1.383860 1.212808 -1.185822 16 1 0 2.078002 1.216088 0.477776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.087477 1.796859 0.000000 4 C 1.457962 2.175335 2.173309 0.000000 5 H 2.197850 3.055249 2.467325 1.086343 0.000000 6 C 2.418860 2.764007 3.372856 1.351577 2.133067 7 C 2.756204 2.669191 3.840508 2.418850 3.420880 8 H 3.840499 3.717263 4.922300 3.372852 4.284889 9 H 3.420890 3.833837 4.284891 2.133066 2.493256 10 H 2.669185 2.151294 3.717258 2.764011 3.833842 11 C 2.745211 2.923467 3.621865 2.976920 3.880960 12 H 3.473260 3.349697 4.332314 3.901013 4.875189 13 H 3.478421 3.857467 4.302067 3.355967 4.083487 14 C 1.852764 2.311642 2.406149 2.617220 3.368964 15 H 2.326357 3.108083 2.562104 2.825503 3.259712 16 H 2.314327 2.446417 2.605778 3.453819 4.207149 6 7 8 9 10 6 C 0.000000 7 C 1.457951 0.000000 8 H 2.173311 1.087471 0.000000 9 H 1.086344 2.197843 2.467338 0.000000 10 H 2.175345 1.093230 1.796865 3.055266 0.000000 11 C 2.617258 1.852893 2.406259 3.369019 2.311703 12 H 3.453820 2.314393 2.605823 4.207158 2.446448 13 H 2.825472 2.326432 2.562198 3.259704 3.108107 14 C 2.976964 2.745304 3.621943 3.881021 2.923480 15 H 3.356087 3.478563 4.302195 4.083632 3.857522 16 H 3.901059 3.473333 4.332363 4.875248 3.349689 11 12 13 14 15 11 C 0.000000 12 H 1.089064 0.000000 13 H 1.089558 1.802619 0.000000 14 C 1.488810 2.193008 2.190819 0.000000 15 H 2.190810 3.025627 2.426450 1.089564 0.000000 16 H 2.192994 2.433610 3.025639 1.089072 1.802610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4995373 4.1388165 2.5690363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9135466622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.606248709595E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.81D-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 0.061344853 -0.018403280 -0.021376398 2 1 -0.002776641 0.001521133 0.000370533 3 1 0.001772174 -0.000990068 -0.001143506 4 6 -0.001424574 -0.006006642 -0.006251894 5 1 -0.002387649 0.001254797 0.003404968 6 6 -0.001421445 0.006008858 -0.006251949 7 6 0.061364833 0.018366211 -0.021379966 8 1 0.001774011 0.000989257 -0.001144011 9 1 -0.002388639 -0.001252972 0.003404982 10 1 -0.002778292 -0.001519128 0.000370941 11 6 -0.059565072 -0.021719314 0.026342690 12 1 0.001542700 0.001744593 -0.001487157 13 1 0.001474650 0.001733425 0.000144538 14 6 -0.059545440 0.021753678 0.026339108 15 1 0.001473517 -0.001735062 0.000144416 16 1 0.001541013 -0.001745485 -0.001487296 ------------------------------------------------------------------- Cartesian Forces: Max 0.061364833 RMS 0.019787510 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= -0.0038779469 Current lowest Hessian eigenvalue = 0.0003201324 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007932 at pt 45 Maximum DWI gradient std dev = 0.001966352 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82899 # 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 -0.213306 1.372881 0.474638 2 1 0 -0.136468 1.080664 1.527296 3 1 0 -0.202832 2.457814 0.381109 4 6 0 -1.244350 0.674703 -0.299096 5 1 0 -1.877208 1.251637 -0.966387 6 6 0 -1.244839 -0.673862 -0.299093 7 6 0 -0.214311 -1.372778 0.474641 8 1 0 -0.204555 -2.457709 0.381081 9 1 0 -1.878114 -1.250337 -0.966387 10 1 0 -0.137211 -1.080614 1.527287 11 6 0 1.353033 -0.750733 -0.194884 12 1 0 2.081764 -1.211608 0.473025 13 1 0 1.387219 -1.207727 -1.185192 14 6 0 1.353533 0.749858 -0.194826 15 1 0 1.388108 1.206887 -1.185112 16 1 0 2.082596 1.210172 0.473120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095163 0.000000 3 H 1.089008 1.792956 0.000000 4 C 1.466004 2.174376 2.174149 0.000000 5 H 2.204501 3.045958 2.464578 1.085652 0.000000 6 C 2.419065 2.764515 3.369844 1.348565 2.133709 7 C 2.745659 2.670865 3.831751 2.419054 3.424812 8 H 3.831743 3.720018 4.915524 3.369839 4.286337 9 H 3.424823 3.832147 4.286339 2.133709 2.501974 10 H 2.670861 2.161279 3.720015 2.764520 3.832153 11 C 2.722391 2.922077 3.612099 2.964646 3.878035 12 H 3.456434 3.359547 4.323481 3.900945 4.879851 13 H 3.460672 3.862117 4.291591 3.354678 4.093022 14 C 1.814201 2.301139 2.381405 2.601061 3.359282 15 H 2.312326 3.114068 2.559093 2.828088 3.272940 16 H 2.301661 2.460143 2.605429 3.457110 4.213543 6 7 8 9 10 6 C 0.000000 7 C 1.465993 0.000000 8 H 2.174152 1.089002 0.000000 9 H 1.085653 2.204494 2.464593 0.000000 10 H 2.174386 1.095157 1.792963 3.045975 0.000000 11 C 2.601098 1.814324 2.381509 3.359335 2.301200 12 H 3.457113 2.301726 2.605471 4.213555 2.460178 13 H 2.828058 2.312398 2.559181 3.272933 3.114094 14 C 2.964690 2.722482 3.612173 3.878096 2.922092 15 H 3.354797 3.460809 4.291714 4.093165 3.862172 16 H 3.900990 3.456503 4.323527 4.879909 3.359540 11 12 13 14 15 11 C 0.000000 12 H 1.090669 0.000000 13 H 1.091202 1.797802 0.000000 14 C 1.500591 2.196291 2.194105 0.000000 15 H 2.194096 3.013254 2.414614 1.091209 0.000000 16 H 2.196278 2.421780 3.013267 1.090676 1.797792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5199114 4.1871147 2.5870396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1258046114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.501014910508E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=9.61D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.32D-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=1.54D-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 0.059533019 -0.018403429 -0.022237646 2 1 -0.002307653 0.001440140 0.000024197 3 1 0.001945268 -0.001003571 -0.001254060 4 6 -0.000211265 -0.004436896 -0.005495523 5 1 -0.002358748 0.001276245 0.003570672 6 6 -0.000208997 0.004438357 -0.005495532 7 6 0.059555672 0.018368834 -0.022242247 8 1 0.001947148 0.001002698 -0.001254583 9 1 -0.002359743 -0.001274456 0.003570735 10 1 -0.002309210 -0.001438494 0.000024492 11 6 -0.058702868 -0.019410308 0.026347254 12 1 0.001069736 0.001773599 -0.001311704 13 1 0.001011607 0.001776903 0.000361702 14 6 -0.058682533 0.019442873 0.026342556 15 1 0.001010445 -0.001778274 0.000361509 16 1 0.001068121 -0.001774221 -0.001311822 ------------------------------------------------------------------- Cartesian Forces: Max 0.059555672 RMS 0.019352482 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660103 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09028 # 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 -0.196110 1.367512 0.467994 2 1 0 -0.143757 1.085529 1.527050 3 1 0 -0.195758 2.454324 0.376520 4 6 0 -1.244249 0.673560 -0.300605 5 1 0 -1.885465 1.256171 -0.953681 6 6 0 -1.244738 -0.672719 -0.300603 7 6 0 -0.197109 -1.367418 0.467996 8 1 0 -0.197474 -2.454222 0.376490 9 1 0 -1.886375 -1.254865 -0.953681 10 1 0 -0.144504 -1.085474 1.527042 11 6 0 1.335944 -0.756103 -0.187162 12 1 0 2.084879 -1.205469 0.468880 13 1 0 1.390024 -1.201522 -1.183757 14 6 0 1.336450 0.755237 -0.187106 15 1 0 1.390909 1.200679 -1.183678 16 1 0 2.085705 1.204030 0.468975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097203 0.000000 3 H 1.090655 1.788861 0.000000 4 C 1.473400 2.172815 2.174615 0.000000 5 H 2.210763 3.035900 2.461730 1.084942 0.000000 6 C 2.419277 2.764762 3.367084 1.346280 2.134867 7 C 2.734931 2.672338 3.822838 2.419265 3.428546 8 H 3.822830 3.722434 4.908547 3.367079 4.287853 9 H 3.428558 3.829906 4.287855 2.134867 2.511036 10 H 2.672337 2.171003 3.722432 2.764767 3.829912 11 C 2.699289 2.918843 3.601484 2.951983 3.874825 12 H 3.438480 3.366781 4.313226 3.899481 4.883337 13 H 3.441517 3.864137 4.279530 3.351907 4.101465 14 C 1.775606 2.288763 2.356317 2.584485 3.349524 15 H 2.296625 3.117131 2.554086 2.828733 3.284906 16 H 2.287664 2.470641 2.603239 3.458648 4.218632 6 7 8 9 10 6 C 0.000000 7 C 1.473390 0.000000 8 H 2.174619 1.090649 0.000000 9 H 1.084943 2.210758 2.461746 0.000000 10 H 2.172824 1.097196 1.788868 3.035917 0.000000 11 C 2.584519 1.775722 2.356413 3.349575 2.288822 12 H 3.458652 2.287727 2.603278 4.218646 2.470679 13 H 2.828703 2.296693 2.554168 3.284900 3.117158 14 C 2.952028 2.699376 3.601555 3.874887 2.918860 15 H 3.352026 3.441649 4.279648 4.101607 3.864193 16 H 3.899524 3.438545 4.313267 4.883393 3.366774 11 12 13 14 15 11 C 0.000000 12 H 1.092348 0.000000 13 H 1.092943 1.792777 0.000000 14 C 1.511341 2.198825 2.196609 0.000000 15 H 2.196602 3.000348 2.402201 1.092950 0.000000 16 H 2.198813 2.409500 3.000363 1.092355 1.792767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5421117 4.2379294 2.6056139 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3628010091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.399453173640E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.94D-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 0.056190609 -0.017716673 -0.022376624 2 1 -0.001828213 0.001343996 -0.000267211 3 1 0.002053721 -0.000974008 -0.001341750 4 6 0.000864287 -0.003214716 -0.004718322 5 1 -0.002276276 0.001260713 0.003666294 6 6 0.000866083 0.003215516 -0.004718285 7 6 0.056215506 0.017685598 -0.022382333 8 1 0.002055593 0.000973118 -0.001342283 9 1 -0.002277230 -0.001259008 0.003666412 10 1 -0.001829614 -0.001342702 -0.000267055 11 6 -0.056225385 -0.016817497 0.025615622 12 1 0.000622549 0.001747884 -0.001098956 13 1 0.000576470 0.001773234 0.000526998 14 6 -0.056204517 0.016847188 0.025609834 15 1 0.000575339 -0.001774365 0.000526723 16 1 0.000621079 -0.001748277 -0.001099065 ------------------------------------------------------------------- Cartesian Forces: Max 0.056225385 RMS 0.018423913 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 = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001488694 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35158 # 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 -0.179089 1.362120 0.460995 2 1 0 -0.149752 1.090346 1.525799 3 1 0 -0.187955 2.450797 0.371350 4 6 0 -1.243828 0.672685 -0.301966 5 1 0 -1.893871 1.260880 -0.939938 6 6 0 -1.244316 -0.671843 -0.301963 7 6 0 -0.180080 -1.362036 0.460995 8 1 0 -0.189665 -2.450699 0.371318 9 1 0 -1.894784 -1.259568 -0.939937 10 1 0 -0.150504 -1.090286 1.525792 11 6 0 1.318782 -0.760969 -0.179287 12 1 0 2.086601 -1.199119 0.465301 13 1 0 1.391477 -1.195007 -1.181704 14 6 0 1.319296 0.760112 -0.179233 15 1 0 1.392359 1.194159 -1.181626 16 1 0 2.087422 1.197679 0.465395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099331 0.000000 3 H 1.092398 1.784668 0.000000 4 C 1.480236 2.170753 2.174835 0.000000 5 H 2.216605 3.025044 2.458765 1.084222 0.000000 6 C 2.419467 2.764796 3.364541 1.344528 2.136435 7 C 2.724157 2.673744 3.813895 2.419454 3.432110 8 H 3.813888 3.724704 4.901497 3.364535 4.289467 9 H 3.432123 3.827151 4.289470 2.136434 2.520448 10 H 2.673744 2.180632 3.724703 2.764801 3.827157 11 C 2.676022 2.913980 3.590112 2.938943 3.871383 12 H 3.419549 3.371584 4.301665 3.896678 4.885739 13 H 3.421117 3.863781 4.265967 3.347693 4.108935 14 C 1.737085 2.274707 2.330958 2.567549 3.339742 15 H 2.279444 3.117537 2.547208 2.827582 3.295780 16 H 2.272473 2.478089 2.599326 3.458567 4.222517 6 7 8 9 10 6 C 0.000000 7 C 1.480226 0.000000 8 H 2.174839 1.092392 0.000000 9 H 1.084223 2.216601 2.458783 0.000000 10 H 2.170762 1.099325 1.784675 3.025060 0.000000 11 C 2.567580 1.737190 2.331044 3.339790 2.274763 12 H 3.458572 2.272532 2.599360 4.222531 2.478129 13 H 2.827552 2.279507 2.547283 3.295775 3.117565 14 C 2.938990 2.676104 3.590178 3.871445 2.914000 15 H 3.347809 3.421243 4.266079 4.109075 3.863837 16 H 3.896720 3.419609 4.301701 4.885794 3.371578 11 12 13 14 15 11 C 0.000000 12 H 1.094081 0.000000 13 H 1.094766 1.787691 0.000000 14 C 1.521082 2.200629 2.198329 0.000000 15 H 2.198323 2.986992 2.389167 1.094773 0.000000 16 H 2.200619 2.396797 2.987009 1.094088 1.787681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5659951 4.2911210 2.6246712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6230838874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = 0.304083007289E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=7.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.65D-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=7.83D-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 0.051344515 -0.016320091 -0.021745358 2 1 -0.001373448 0.001246471 -0.000488487 3 1 0.002088000 -0.000899159 -0.001404815 4 6 0.001755099 -0.002287415 -0.003940325 5 1 -0.002149844 0.001209205 0.003688815 6 6 0.001756772 0.002287690 -0.003940258 7 6 0.051370949 0.016293456 -0.021752127 8 1 0.002089814 0.000898297 -0.001405348 9 1 -0.002150709 -0.001207627 0.003688987 10 1 -0.001374648 -0.001245494 -0.000488481 11 6 -0.052122904 -0.014000650 0.024130700 12 1 0.000232947 0.001671868 -0.000864690 13 1 0.000202360 0.001726522 0.000631289 14 6 -0.052101892 0.014026490 0.024123970 15 1 0.000201310 -0.001727463 0.000630930 16 1 0.000231680 -0.001672099 -0.000864801 ------------------------------------------------------------------- Cartesian Forces: Max 0.052122904 RMS 0.016995249 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 = 0.000006752 at pt 29 Maximum DWI gradient std dev = 0.001431237 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61288 # 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 -0.162288 1.356793 0.453646 2 1 0 -0.154569 1.095268 1.523651 3 1 0 -0.179390 2.447314 0.365449 4 6 0 -1.243091 0.672003 -0.303192 5 1 0 -1.902543 1.265789 -0.924887 6 6 0 -1.243578 -0.671161 -0.303190 7 6 0 -0.163269 -1.356717 0.453642 8 1 0 -0.181092 -2.447219 0.365415 9 1 0 -1.903459 -1.264471 -0.924886 10 1 0 -0.155326 -1.095205 1.523643 11 6 0 1.301594 -0.765317 -0.171264 12 1 0 2.087033 -1.192535 0.462343 13 1 0 1.391696 -1.188109 -1.179133 14 6 0 1.302114 0.764468 -0.171213 15 1 0 1.392573 1.187258 -1.179057 16 1 0 2.087850 1.191094 0.462436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101529 0.000000 3 H 1.094215 1.780470 0.000000 4 C 1.486565 2.168269 2.174918 0.000000 5 H 2.221964 3.013275 2.455651 1.083496 0.000000 6 C 2.419626 2.764699 3.362211 1.343164 2.138345 7 C 2.713511 2.675300 3.805088 2.419611 3.435544 8 H 3.805081 3.727121 4.894533 3.362204 4.291235 9 H 3.435557 3.823914 4.291238 2.138345 2.530261 10 H 2.675302 2.190474 3.727122 2.764704 3.823920 11 C 2.652700 2.907736 3.578040 2.925528 3.867795 12 H 3.399793 3.374196 4.288888 3.892592 4.887175 13 H 3.399611 3.861319 4.250922 3.342063 4.115612 14 C 1.698756 2.259185 2.305391 2.550301 3.330041 15 H 2.260985 3.115564 2.538564 2.824774 3.305837 16 H 2.256247 2.482700 2.593814 3.456994 4.225338 6 7 8 9 10 6 C 0.000000 7 C 1.486557 0.000000 8 H 2.174922 1.094210 0.000000 9 H 1.083497 2.221962 2.455670 0.000000 10 H 2.168277 1.101523 1.780477 3.013290 0.000000 11 C 2.550328 1.698848 2.305466 3.330085 2.259237 12 H 3.456999 2.256300 2.593843 4.225353 2.482741 13 H 2.824744 2.261039 2.538631 3.305831 3.115591 14 C 2.925577 2.652776 3.578101 3.867858 2.907758 15 H 3.342179 3.399729 4.251027 4.115751 3.861375 16 H 3.892633 3.399846 4.288919 4.887229 3.374190 11 12 13 14 15 11 C 0.000000 12 H 1.095850 0.000000 13 H 1.096664 1.782683 0.000000 14 C 1.529786 2.201670 2.199201 0.000000 15 H 2.199198 2.973194 2.375367 1.096669 0.000000 16 H 2.201663 2.383629 2.973212 1.095856 1.782673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5914064 4.3465766 2.6441046 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9052047709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217534137429E-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 0.044937570 -0.014171076 -0.020281583 2 1 -0.000968618 0.001158185 -0.000630486 3 1 0.002038448 -0.000776481 -0.001441262 4 6 0.002420175 -0.001588538 -0.003161909 5 1 -0.001984788 0.001119283 0.003628542 6 6 0.002422015 0.001588456 -0.003161834 7 6 0.044964399 0.014149671 -0.020289174 8 1 0.002040143 0.000775692 -0.001441780 9 1 -0.001985514 -0.001117869 0.003628766 10 1 -0.000969588 -0.001157475 -0.000630626 11 6 -0.046303619 -0.010972144 0.021845772 12 1 -0.000076296 0.001546777 -0.000620964 13 1 -0.000086421 0.001636780 0.000669811 14 6 -0.046283229 0.010993256 0.021838430 15 1 -0.000087355 -0.001637594 0.000669383 16 1 -0.000077322 -0.001546923 -0.000621086 ------------------------------------------------------------------- Cartesian Forces: Max 0.046303619 RMS 0.015035460 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 = 0.000007286 at pt 19 Maximum DWI gradient std dev = 0.001509659 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87418 # 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 -0.145774 1.351660 0.445919 2 1 0 -0.158355 1.100578 1.520681 3 1 0 -0.169958 2.443989 0.358525 4 6 0 -1.242023 0.671460 -0.304291 5 1 0 -1.911714 1.270949 -0.908050 6 6 0 -1.242510 -0.670619 -0.304289 7 6 0 -0.146744 -1.351591 0.445913 8 1 0 -0.171653 -2.443897 0.358488 9 1 0 -1.912634 -1.269624 -0.908048 10 1 0 -0.159116 -1.100512 1.520673 11 6 0 1.284437 -0.769087 -0.163081 12 1 0 2.086273 -1.185651 0.460089 13 1 0 1.390809 -1.180683 -1.176131 14 6 0 1.284965 0.768246 -0.163033 15 1 0 1.391683 1.179828 -1.176057 16 1 0 2.087085 1.184209 0.460183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103773 0.000000 3 H 1.096086 1.776371 0.000000 4 C 1.492397 2.165410 2.174972 0.000000 5 H 2.226723 3.000339 2.452336 1.082773 0.000000 6 C 2.419763 2.764606 3.360130 1.342079 2.140572 7 C 2.703252 2.677386 3.796657 2.419748 3.438903 8 H 3.796652 3.730170 4.887886 3.360122 4.293252 9 H 3.438917 3.820219 4.293256 2.140572 2.540573 10 H 2.677390 2.201089 3.730173 2.764610 3.820226 11 C 2.629440 2.900405 3.565277 2.911721 3.864209 12 H 3.379375 3.374915 4.274948 3.887247 4.887800 13 H 3.377113 3.857053 4.234314 3.335018 4.121775 14 C 1.660786 2.242434 2.279680 2.532783 3.320621 15 H 2.241451 3.111478 2.528194 2.820429 3.315503 16 H 2.239174 2.484684 2.586818 3.454026 4.227290 6 7 8 9 10 6 C 0.000000 7 C 1.492390 0.000000 8 H 2.174976 1.096082 0.000000 9 H 1.082774 2.226723 2.452355 0.000000 10 H 2.165418 1.103768 1.776377 3.000352 0.000000 11 C 2.532804 1.660862 2.279742 3.320659 2.242480 12 H 3.454030 2.239219 2.586839 4.227305 2.484725 13 H 2.820398 2.241496 2.528251 3.315496 3.111502 14 C 2.911772 2.629509 3.565331 3.864272 2.900429 15 H 3.335132 3.377222 4.234411 4.121911 3.857107 16 H 3.887288 3.379420 4.274973 4.887853 3.374908 11 12 13 14 15 11 C 0.000000 12 H 1.097638 0.000000 13 H 1.098634 1.777895 0.000000 14 C 1.537333 2.201837 2.199067 0.000000 15 H 2.199066 2.958872 2.360512 1.098638 0.000000 16 H 2.201833 2.369860 2.958891 1.097643 1.777887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6181654 4.4042147 2.6637635 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2076333390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142645106559E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-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 0.036874577 -0.011214426 -0.017914043 2 1 -0.000632872 0.001087841 -0.000687283 3 1 0.001892554 -0.000603292 -0.001448097 4 6 0.002807107 -0.001055229 -0.002368485 5 1 -0.001781746 0.000983285 0.003465971 6 6 0.002809328 0.001054999 -0.002368440 7 6 0.036900028 0.011198848 -0.017921936 8 1 0.001894050 0.000602612 -0.001448581 9 1 -0.001782275 -0.000982071 0.003466235 10 1 -0.000633610 -0.001087334 -0.000687543 11 6 -0.038624834 -0.007737921 0.018696850 12 1 -0.000287312 0.001369006 -0.000377343 13 1 -0.000269857 0.001497942 0.000640575 14 6 -0.038606398 0.007753580 0.018689490 15 1 -0.000270658 -0.001498692 0.000640108 16 1 -0.000288082 -0.001369148 -0.000377479 ------------------------------------------------------------------- Cartesian Forces: Max 0.038624834 RMS 0.012502679 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 = 0.000007995 at pt 19 Maximum DWI gradient std dev = 0.001815227 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13548 # 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 -0.129683 1.346963 0.437727 2 1 0 -0.161312 1.106844 1.516916 3 1 0 -0.159434 2.441033 0.349967 4 6 0 -1.240583 0.671020 -0.305245 5 1 0 -1.921861 1.276433 -0.888524 6 6 0 -1.241069 -0.670179 -0.305243 7 6 0 -0.130641 -1.346901 0.437717 8 1 0 -0.161120 -2.440944 0.349927 9 1 0 -1.922783 -1.275102 -0.888520 10 1 0 -0.162076 -1.106776 1.516906 11 6 0 1.267424 -0.772127 -0.154703 12 1 0 2.084399 -1.178334 0.458714 13 1 0 1.388981 -1.172464 -1.172767 14 6 0 1.267961 0.771292 -0.154658 15 1 0 1.389850 1.171604 -1.172695 16 1 0 2.085208 1.176891 0.458806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106032 0.000000 3 H 1.097987 1.772522 0.000000 4 C 1.497667 2.162184 2.175116 0.000000 5 H 2.230654 2.985705 2.448734 1.082071 0.000000 6 C 2.419927 2.764769 3.358403 1.341199 2.143127 7 C 2.693865 2.680761 3.789059 2.419911 3.442276 8 H 3.789056 3.734791 4.881977 3.358395 4.295680 9 H 3.442291 3.816093 4.295684 2.143128 2.551535 10 H 2.680767 2.213620 3.734796 2.764773 3.816100 11 C 2.606420 2.892426 3.551761 2.897488 3.860910 12 H 3.358530 3.374174 4.259862 3.880625 4.887847 13 H 3.353735 3.851369 4.215882 3.326504 4.127900 14 C 1.623492 2.224764 2.253916 2.515059 3.311901 15 H 2.221079 3.105528 2.515994 2.814646 3.325533 16 H 2.221511 2.484221 2.578433 3.449720 4.228688 6 7 8 9 10 6 C 0.000000 7 C 1.497662 0.000000 8 H 2.175120 1.097983 0.000000 9 H 1.082071 2.230657 2.448754 0.000000 10 H 2.162190 1.106028 1.772526 2.985715 0.000000 11 C 2.515073 1.623550 2.253962 3.311932 2.224801 12 H 3.449723 2.221545 2.578445 4.228701 2.484259 13 H 2.814613 2.221112 2.516039 3.325524 3.105548 14 C 2.897541 2.606480 3.551808 3.860975 2.892450 15 H 3.326616 3.353832 4.215969 4.128034 3.851421 16 H 3.880664 3.358565 4.259880 4.887898 3.374166 11 12 13 14 15 11 C 0.000000 12 H 1.099424 0.000000 13 H 1.100681 1.773519 0.000000 14 C 1.543418 2.200871 2.197584 0.000000 15 H 2.197586 2.943824 2.344068 1.100685 0.000000 16 H 2.200871 2.355225 2.943845 1.099428 1.773512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6459788 4.4639444 2.6833583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5280034750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.824578488738E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-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 0.027098902 -0.007406971 -0.014582093 2 1 -0.000381839 0.001043265 -0.000655315 3 1 0.001630724 -0.000378374 -0.001419767 4 6 0.002828000 -0.000632663 -0.001527608 5 1 -0.001533450 0.000784352 0.003163931 6 6 0.002830708 0.000632549 -0.001527646 7 6 0.027120343 0.007397465 -0.014589371 8 1 0.001631916 0.000377831 -0.001420184 9 1 -0.001533719 -0.000783368 0.003164211 10 1 -0.000382371 -0.001042888 -0.000655643 11 6 -0.028949571 -0.004359414 0.014626323 12 1 -0.000384252 0.001127565 -0.000142886 13 1 -0.000327396 0.001294128 0.000544822 14 6 -0.028935144 0.004369159 0.014619887 15 1 -0.000328068 -0.001294866 0.000544372 16 1 -0.000384782 -0.001127771 -0.000143032 ------------------------------------------------------------------- Cartesian Forces: Max 0.028949571 RMS 0.009369123 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 = 0.000008678 at pt 19 Maximum DWI gradient std dev = 0.002630048 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39671 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114374 1.343310 0.428815 2 1 0 -0.163796 1.115516 1.512263 3 1 0 -0.147354 2.438950 0.338232 4 6 0 -1.238697 0.670660 -0.305948 5 1 0 -1.934093 1.282291 -0.864401 6 6 0 -1.239181 -0.669819 -0.305945 7 6 0 -0.115320 -1.343252 0.428800 8 1 0 -0.149033 -2.438865 0.338189 9 1 0 -1.935017 -1.280952 -0.864395 10 1 0 -0.164565 -1.115445 1.512251 11 6 0 1.250890 -0.774071 -0.146040 12 1 0 2.081463 -1.170373 0.458672 13 1 0 1.386551 -1.162951 -1.169065 14 6 0 1.251435 0.773241 -0.146000 15 1 0 1.387415 1.162085 -1.168997 16 1 0 2.082268 1.168928 0.458762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108239 0.000000 3 H 1.099872 1.769208 0.000000 4 C 1.502144 2.158518 2.175510 0.000000 5 H 2.233273 2.968215 2.444713 1.081452 0.000000 6 C 2.420279 2.765819 3.357304 1.340479 2.146045 7 C 2.686562 2.687338 3.783422 2.420263 3.445836 8 H 3.783420 3.743300 4.877815 3.357295 4.298798 9 H 3.445850 3.811664 4.298804 2.146046 2.563243 10 H 2.687346 2.230961 3.743306 2.765823 3.811672 11 C 2.584126 2.884762 3.537388 2.882857 3.858599 12 H 3.337843 3.372912 4.243742 3.872662 4.887819 13 H 3.329766 3.845063 4.195056 3.316478 4.135058 14 C 1.587711 2.206778 2.228380 2.497372 3.304970 15 H 2.200276 3.097996 2.501527 2.807636 3.337611 16 H 2.203756 2.481435 2.568793 3.444105 4.230221 6 7 8 9 10 6 C 0.000000 7 C 1.502141 0.000000 8 H 2.175513 1.099870 0.000000 9 H 1.081451 2.233278 2.444732 0.000000 10 H 2.158523 1.108236 1.769210 2.968222 0.000000 11 C 2.497377 1.587746 2.228408 3.304991 2.206803 12 H 3.444106 2.203777 2.568793 4.230230 2.481468 13 H 2.807600 2.200294 2.501557 3.337598 3.098011 14 C 2.882910 2.584174 3.537425 3.858662 2.884785 15 H 3.316585 3.329847 4.195131 4.135186 3.845110 16 H 3.872697 3.337864 4.243749 4.887866 3.372899 11 12 13 14 15 11 C 0.000000 12 H 1.101173 0.000000 13 H 1.102819 1.769882 0.000000 14 C 1.547312 2.198228 2.194028 0.000000 15 H 2.194033 2.927690 2.325036 1.102821 0.000000 16 H 2.198231 2.339301 2.927713 1.101176 1.769878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6739862 4.5253317 2.7020376 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8590109471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399475514035E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 0.015826227 -0.002815955 -0.010313298 2 1 -0.000227501 0.001030919 -0.000537325 3 1 0.001219178 -0.000109769 -0.001343868 4 6 0.002307292 -0.000273638 -0.000575149 5 1 -0.001212293 0.000487070 0.002648207 6 6 0.002310391 0.000273995 -0.000575339 7 6 0.015840151 0.002812113 -0.010318580 8 1 0.001219915 0.000109381 -0.001344161 9 1 -0.001212237 -0.000486345 0.002648448 10 1 -0.000227904 -0.001030600 -0.000537632 11 6 -0.017340971 -0.001115665 0.009664418 12 1 -0.000352405 0.000800069 0.000069848 13 1 -0.000231661 0.000991647 0.000392432 14 6 -0.017333209 0.001119530 0.009660201 15 1 -0.000232224 -0.000992386 0.000392091 16 1 -0.000352749 -0.000800364 0.000069708 ------------------------------------------------------------------- Cartesian Forces: Max 0.017340971 RMS 0.005705765 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 = 0.000008735 at pt 19 Maximum DWI gradient std dev = 0.005027987 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65767 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101317 1.342905 0.418391 2 1 0 -0.166750 1.131681 1.506292 3 1 0 -0.133188 2.439512 0.318210 4 6 0 -1.236450 0.670390 -0.305759 5 1 0 -1.951468 1.287873 -0.831482 6 6 0 -1.236929 -0.669547 -0.305757 7 6 0 -0.102251 -1.342849 0.418371 8 1 0 -0.134860 -2.439432 0.318165 9 1 0 -1.952390 -1.286524 -0.831474 10 1 0 -0.167525 -1.131605 1.506276 11 6 0 1.236532 -0.774052 -0.136984 12 1 0 2.077593 -1.161804 0.461609 13 1 0 1.385186 -1.151475 -1.164836 14 6 0 1.237082 0.773223 -0.136947 15 1 0 1.386043 1.150598 -1.164772 16 1 0 2.078394 1.160353 0.461698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110146 0.000000 3 H 1.101635 1.767225 0.000000 4 C 1.505057 2.154200 2.176308 0.000000 5 H 2.233444 2.945302 2.440125 1.081167 0.000000 6 C 2.421563 2.770059 3.357652 1.339937 2.149058 7 C 2.685755 2.703892 3.783814 2.421550 3.449992 8 H 3.783813 3.763710 4.878944 3.357643 4.302855 9 H 3.450004 3.808067 4.302861 2.149059 2.574397 10 H 2.703900 2.263286 3.763715 2.770065 3.808076 11 C 2.565110 2.881211 3.522829 2.868891 3.859690 12 H 3.320103 3.374687 4.228190 3.863763 4.889411 13 H 3.307299 3.841384 4.171339 3.306082 4.146662 14 C 1.557001 2.190770 2.204842 2.481417 3.303650 15 H 2.180739 3.089677 2.483666 2.801065 3.356919 16 H 2.187770 2.476423 2.558892 3.437622 4.234190 6 7 8 9 10 6 C 0.000000 7 C 1.505056 0.000000 8 H 2.176310 1.101634 0.000000 9 H 1.081167 2.233450 2.440139 0.000000 10 H 2.154202 1.110145 1.767226 2.945304 0.000000 11 C 2.481414 1.557013 2.204851 3.303659 2.190782 12 H 3.437619 2.187777 2.558879 4.234192 2.476448 13 H 2.801028 2.180742 2.483680 3.356900 3.089684 14 C 2.868939 2.565142 3.522854 3.859748 2.881227 15 H 3.306178 3.307362 4.171398 4.146780 3.841422 16 H 3.863792 3.320107 4.228185 4.889449 3.374665 11 12 13 14 15 11 C 0.000000 12 H 1.102746 0.000000 13 H 1.105000 1.767727 0.000000 14 C 1.547274 2.192956 2.186996 0.000000 15 H 2.187002 2.910423 2.302073 1.105000 0.000000 16 H 2.192960 2.322157 2.910447 1.102747 1.767724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6974821 4.5842329 2.7156474 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1572398135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000475 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) = 0.165293410709E-02 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.83D-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 0.004745153 0.001801133 -0.005683095 2 1 -0.000157984 0.001037507 -0.000374267 3 1 0.000621473 0.000133039 -0.001187300 4 6 0.000899382 0.000047460 0.000590327 5 1 -0.000729790 0.000036226 0.001782317 6 6 0.000902251 -0.000046199 0.000589895 7 6 0.004748745 -0.001801105 -0.005684983 8 1 0.000621602 -0.000133257 -0.001187379 9 1 -0.000729380 -0.000035800 0.001782402 10 1 -0.000158405 -0.001037200 -0.000374438 11 6 -0.005233850 0.000924997 0.004410324 12 1 -0.000193471 0.000367018 0.000235344 13 1 0.000046279 0.000538759 0.000228188 14 6 -0.005234085 -0.000925877 0.004409348 15 1 0.000045809 -0.000539405 0.000228065 16 1 -0.000193727 -0.000367295 0.000235252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684983 RMS 0.002182154 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 = 0.000006292 at pt 33 Maximum DWI gradient std dev = 0.014530035 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91557 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095818 1.351018 0.406027 2 1 0 -0.170908 1.165436 1.498687 3 1 0 -0.122144 2.446544 0.281373 4 6 0 -1.236213 0.670264 -0.301989 5 1 0 -1.974252 1.288137 -0.794957 6 6 0 -1.236685 -0.669417 -0.301988 7 6 0 -0.096750 -1.350962 0.406005 8 1 0 -0.123820 -2.446466 0.281329 9 1 0 -1.975161 -1.286772 -0.794950 10 1 0 -0.171698 -1.165350 1.498669 11 6 0 1.231788 -0.772313 -0.129029 12 1 0 2.074156 -1.156230 0.471650 13 1 0 1.392697 -1.141981 -1.159335 14 6 0 1.232334 0.771479 -0.128992 15 1 0 1.393542 1.141087 -1.159272 16 1 0 2.074949 1.154774 0.471737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110848 0.000000 3 H 1.102909 1.767899 0.000000 4 C 1.505063 2.150000 2.176380 0.000000 5 H 2.230433 2.920258 2.435302 1.081428 0.000000 6 C 2.425907 2.782983 3.360316 1.339681 2.149195 7 C 2.701980 2.744396 3.799635 2.425899 3.454297 8 H 3.799635 3.811826 4.893010 3.360310 4.304620 9 H 3.454304 3.811748 4.304624 2.149196 2.574908 10 H 2.744400 2.330786 3.811829 2.782990 3.811760 11 C 2.560734 2.893421 3.516049 2.863908 3.868799 12 H 3.316532 3.388989 4.223732 3.859162 4.895797 13 H 3.298649 3.851508 4.153059 3.306122 4.168284 14 C 1.544700 2.184864 2.192910 2.476670 3.315515 15 H 2.170812 3.084290 2.465154 2.805747 3.390632 16 H 2.180610 2.469537 2.555803 3.434704 4.244800 6 7 8 9 10 6 C 0.000000 7 C 1.505062 0.000000 8 H 2.176381 1.102909 0.000000 9 H 1.081428 2.230436 2.435310 0.000000 10 H 2.150003 1.110848 1.767899 2.920259 0.000000 11 C 2.476663 1.544703 2.192910 3.315515 2.184869 12 H 3.434701 2.180610 2.555784 4.244795 2.469557 13 H 2.805711 2.170810 2.465161 3.390607 3.084293 14 C 2.863942 2.560749 3.516061 3.868840 2.893422 15 H 3.306199 3.298692 4.153102 4.168380 3.851529 16 H 3.859176 3.316520 4.223715 4.895818 3.388951 11 12 13 14 15 11 C 0.000000 12 H 1.103535 0.000000 13 H 1.106380 1.767682 0.000000 14 C 1.543792 2.187577 2.179140 0.000000 15 H 2.179143 2.898414 2.283068 1.106380 0.000000 16 H 2.187579 2.311004 2.898439 1.103536 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): 4.6963643 4.6134696 2.7083535 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165262398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= -0.000490 0.000000 0.000341 Rot= 1.000000 0.000000 -0.000305 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) = 0.586963070589E-03 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.000438182 0.003140241 -0.003414742 2 1 -0.000068250 0.000933085 -0.000337107 3 1 0.000154417 0.000054738 -0.000940275 4 6 -0.000621538 0.000147441 0.001533594 5 1 -0.000259884 -0.000239672 0.000833913 6 6 -0.000619903 -0.000145751 0.001533028 7 6 0.000437145 -0.003139737 -0.003414885 8 1 0.000154312 -0.000054838 -0.000940189 9 1 -0.000259485 0.000239825 0.000833772 10 1 -0.000068765 -0.000932854 -0.000337113 11 6 0.000131653 0.000303238 0.001842463 12 1 -0.000075895 0.000070109 0.000304425 13 1 0.000302255 0.000149083 0.000178036 14 6 0.000129862 -0.000305214 0.001842653 15 1 0.000301968 -0.000149515 0.000178029 16 1 -0.000076074 -0.000070180 0.000304398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414885 RMS 0.001135470 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 = 0.000000306 at pt 81 Maximum DWI gradient std dev = 0.029628930 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25041 NET REACTION COORDINATE UP TO THIS POINT = 4.16599 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094597 1.361827 0.393587 2 1 0 -0.173042 1.203831 1.490323 3 1 0 -0.117772 2.454522 0.240685 4 6 0 -1.239025 0.670150 -0.295377 5 1 0 -1.991806 1.284193 -0.770883 6 6 0 -1.239493 -0.669298 -0.295379 7 6 0 -0.095534 -1.361769 0.393564 8 1 0 -0.119456 -2.454445 0.240645 9 1 0 -1.992703 -1.282815 -0.770883 10 1 0 -0.173854 -1.203737 1.490304 11 6 0 1.233599 -0.771817 -0.122892 12 1 0 2.071137 -1.154079 0.486238 13 1 0 1.408469 -1.138056 -1.152595 14 6 0 1.234140 0.770976 -0.122855 15 1 0 1.409304 1.137143 -1.152533 16 1 0 2.071924 1.152622 0.486324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110832 0.000000 3 H 1.103584 1.768863 0.000000 4 C 1.504262 2.147059 2.174524 0.000000 5 H 2.227424 2.903001 2.430009 1.081589 0.000000 6 C 2.431239 2.799047 3.362123 1.339447 2.146673 7 C 2.723596 2.791271 3.819416 2.431235 3.457297 8 H 3.819416 3.866207 4.908967 3.362119 4.301894 9 H 3.457300 3.821993 4.301897 2.146673 2.567008 10 H 2.791270 2.407569 3.866206 2.799053 3.822004 11 C 2.565792 2.912780 3.516767 2.867558 3.879472 12 H 3.320959 3.406504 4.227720 3.859521 4.902349 13 H 3.301409 3.869190 4.144545 3.318683 4.192238 14 C 1.543166 2.184003 2.189555 2.481225 3.330174 15 H 2.168568 3.081064 2.451224 2.822489 3.425614 16 H 2.178573 2.459778 2.559306 3.436018 4.255794 6 7 8 9 10 6 C 0.000000 7 C 1.504261 0.000000 8 H 2.174524 1.103584 0.000000 9 H 1.081588 2.227425 2.430012 0.000000 10 H 2.147062 1.110831 1.768863 2.903004 0.000000 11 C 2.481218 1.543167 2.189555 3.330170 2.184006 12 H 3.436016 2.178574 2.559290 4.255787 2.459797 13 H 2.822456 2.168567 2.451235 3.425585 3.081068 14 C 2.867579 2.565798 3.516773 3.879499 2.912769 15 H 3.318745 3.301442 4.144582 4.192315 3.869199 16 H 3.859525 3.320939 4.227699 4.902358 3.406453 11 12 13 14 15 11 C 0.000000 12 H 1.103918 0.000000 13 H 1.106797 1.767812 0.000000 14 C 1.542793 2.185725 2.176042 0.000000 15 H 2.176043 2.893665 2.275199 1.106796 0.000000 16 H 2.185726 2.306701 2.893689 1.103918 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): 4.6809643 4.6164676 2.6886879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093428258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.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) = -0.138825001642E-03 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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 0.000192923 0.002408335 -0.002748992 2 1 -0.000013471 0.000741783 -0.000326823 3 1 0.000065615 -0.000061964 -0.000736682 4 6 -0.000770689 0.000063994 0.001578171 5 1 -0.000217434 -0.000129271 0.000456624 6 6 -0.000769856 -0.000062868 0.001577642 7 6 0.000191742 -0.002408100 -0.002749058 8 1 0.000065611 0.000061880 -0.000736609 9 1 -0.000217245 0.000129397 0.000456475 10 1 -0.000013952 -0.000741647 -0.000326787 11 6 0.000515589 -0.000002844 0.001321726 12 1 -0.000087253 0.000042631 0.000275643 13 1 0.000315559 0.000064600 0.000180670 14 6 0.000514803 0.000001601 0.001321736 15 1 0.000315409 -0.000064916 0.000180650 16 1 -0.000087351 -0.000042609 0.000275615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749058 RMS 0.000917316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025178014 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42663 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093608 1.372098 0.380543 2 1 0 -0.174061 1.242380 1.480861 3 1 0 -0.114506 2.461029 0.199079 4 6 0 -1.242845 0.670000 -0.287930 5 1 0 -2.008042 1.280308 -0.749352 6 6 0 -1.243309 -0.669144 -0.287934 7 6 0 -0.094550 -1.372040 0.380520 8 1 0 -0.116197 -2.460953 0.199043 9 1 0 -2.008930 -1.278919 -0.749358 10 1 0 -0.174899 -1.242280 1.480841 11 6 0 1.236352 -0.771625 -0.116861 12 1 0 2.067448 -1.152034 0.502852 13 1 0 1.427118 -1.135490 -1.144821 14 6 0 1.236891 0.770779 -0.116824 15 1 0 1.427946 1.134560 -1.144760 16 1 0 2.068230 1.150578 0.502936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110856 0.000000 3 H 1.104145 1.769638 0.000000 4 C 1.503510 2.144421 2.172121 0.000000 5 H 2.224892 2.887694 2.424685 1.082087 0.000000 6 C 2.436256 2.815289 3.362939 1.339144 2.144315 7 C 2.744138 2.837651 3.837412 2.436254 3.460204 8 H 3.837413 3.919322 4.921983 3.362937 4.298322 9 H 3.460206 3.833741 4.298323 2.144315 2.559227 10 H 2.837647 2.484660 3.919318 2.815293 3.833749 11 C 2.571333 2.932268 3.517767 2.872972 3.890574 12 H 3.325112 3.422584 4.231717 3.860464 4.908556 13 H 3.305653 3.887447 4.137345 3.335080 4.218151 14 C 1.542461 2.183069 2.187010 2.487674 3.345041 15 H 2.167510 3.077651 2.438151 2.843079 3.461734 16 H 2.176602 2.447986 2.563972 3.437971 4.266269 6 7 8 9 10 6 C 0.000000 7 C 1.503510 0.000000 8 H 2.172121 1.104145 0.000000 9 H 1.082087 2.224892 2.424687 0.000000 10 H 2.144424 1.110855 1.769638 2.887698 0.000000 11 C 2.487668 1.542462 2.187011 3.345034 2.183071 12 H 3.437970 2.176604 2.563957 4.266261 2.448004 13 H 2.843047 2.167509 2.438164 3.461703 3.077655 14 C 2.872986 2.571334 3.517771 3.890593 2.932250 15 H 3.335132 3.305680 4.137379 4.218215 3.887449 16 H 3.860461 3.325087 4.231694 4.908557 3.422528 11 12 13 14 15 11 C 0.000000 12 H 1.104299 0.000000 13 H 1.107019 1.767802 0.000000 14 C 1.542404 2.184269 2.174126 0.000000 15 H 2.174126 2.890000 2.270050 1.107018 0.000000 16 H 2.184270 2.302612 2.890024 1.104299 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664639 4.6144276 2.6679243 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856256968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.716179641557E-03 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=9.46D-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 0.000136551 0.001726197 -0.002147595 2 1 0.000000286 0.000566409 -0.000314993 3 1 0.000045154 -0.000124264 -0.000555172 4 6 -0.000644697 0.000060433 0.001279949 5 1 -0.000156206 -0.000088223 0.000344591 6 6 -0.000644345 -0.000059761 0.001279562 7 6 0.000135515 -0.001726110 -0.002147650 8 1 0.000045222 0.000124191 -0.000555134 9 1 -0.000156110 0.000088308 0.000344490 10 1 -0.000000114 -0.000566339 -0.000314956 11 6 0.000454852 -0.000027710 0.001008485 12 1 -0.000091079 0.000038194 0.000213730 13 1 0.000255830 0.000046240 0.000171304 14 6 0.000454527 0.000027039 0.001008409 15 1 0.000255742 -0.000046464 0.000171279 16 1 -0.000091128 -0.000038140 0.000213700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147650 RMS 0.000705353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033030615 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68792 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092623 1.381697 0.367238 2 1 0 -0.174819 1.280461 1.470482 3 1 0 -0.111398 2.466096 0.157440 4 6 0 -1.246915 0.669840 -0.280302 5 1 0 -2.023948 1.276760 -0.727453 6 6 0 -1.247377 -0.668980 -0.280308 7 6 0 -0.093571 -1.381639 0.367216 8 1 0 -0.113094 -2.466022 0.157406 9 1 0 -2.024830 -1.275359 -0.727463 10 1 0 -0.175684 -1.280357 1.470461 11 6 0 1.239298 -0.771429 -0.110802 12 1 0 2.063299 -1.149988 0.520075 13 1 0 1.446520 -1.133266 -1.136471 14 6 0 1.239835 0.770579 -0.110765 15 1 0 1.447344 1.132320 -1.136411 16 1 0 2.064079 1.148534 0.520157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110924 0.000000 3 H 1.104667 1.770264 0.000000 4 C 1.502810 2.141843 2.169689 0.000000 5 H 2.222471 2.872317 2.419794 1.082624 0.000000 6 C 2.440912 2.831249 3.363150 1.338821 2.142173 7 C 2.763336 2.882806 3.853491 2.440911 3.462909 8 H 3.853491 3.970405 4.932119 3.363149 4.294503 9 H 3.462910 3.845220 4.294503 2.142173 2.552118 10 H 2.882799 2.560818 3.970399 2.831250 3.845224 11 C 2.576526 2.951345 3.518224 2.878756 3.901808 12 H 3.328781 3.437954 4.235195 3.861333 4.914368 13 H 3.309855 3.905256 4.129979 3.352434 4.244958 14 C 1.541880 2.182102 2.184615 2.494557 3.359880 15 H 2.166713 3.073963 2.425425 2.864584 3.498282 16 H 2.174652 2.435813 2.569092 3.439849 4.276088 6 7 8 9 10 6 C 0.000000 7 C 1.502810 0.000000 8 H 2.169690 1.104667 0.000000 9 H 1.082624 2.222471 2.419795 0.000000 10 H 2.141845 1.110923 1.770264 2.872322 0.000000 11 C 2.494550 1.541880 2.184616 3.359873 2.182103 12 H 3.439849 2.174653 2.569078 4.276081 2.435831 13 H 2.864552 2.166712 2.425438 3.498249 3.073967 14 C 2.878767 2.576524 3.518227 3.901822 2.951323 15 H 3.352479 3.309879 4.130011 4.245014 3.905254 16 H 3.861327 3.328756 4.235173 4.914365 3.437896 11 12 13 14 15 11 C 0.000000 12 H 1.104668 0.000000 13 H 1.107188 1.767722 0.000000 14 C 1.542008 2.182803 2.172422 0.000000 15 H 2.172422 2.886568 2.265586 1.107188 0.000000 16 H 2.182803 2.298522 2.886591 1.104668 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): 4.6537022 4.6108756 2.6477534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650452372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000072 0.000000 -0.000202 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115164622747E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-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 0.000091733 0.001208736 -0.001581657 2 1 0.000005602 0.000417949 -0.000293908 3 1 0.000031384 -0.000160841 -0.000394861 4 6 -0.000468244 0.000068423 0.000958437 5 1 -0.000090737 -0.000069855 0.000268443 6 6 -0.000468144 -0.000068019 0.000958227 7 6 0.000090938 -0.001208718 -0.001581706 8 1 0.000031489 0.000160789 -0.000394847 9 1 -0.000090685 0.000069898 0.000268385 10 1 0.000005299 -0.000417920 -0.000293883 11 6 0.000330310 -0.000039204 0.000743771 12 1 -0.000084712 0.000031127 0.000149543 13 1 0.000185181 0.000036313 0.000150439 14 6 0.000330193 0.000038849 0.000743684 15 1 0.000185126 -0.000036463 0.000150415 16 1 -0.000084734 -0.000031063 0.000149519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581706 RMS 0.000516187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045054346 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94925 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091642 1.390872 0.353792 2 1 0 -0.175481 1.318505 1.459282 3 1 0 -0.108389 2.469965 0.115699 4 6 0 -1.250950 0.669677 -0.272581 5 1 0 -2.039401 1.273425 -0.705067 6 6 0 -1.251411 -0.668814 -0.272588 7 6 0 -0.092597 -1.390814 0.353769 8 1 0 -0.110088 -2.469892 0.115666 9 1 0 -2.040279 -1.272014 -0.705081 10 1 0 -0.176373 -1.318399 1.459260 11 6 0 1.242202 -0.771232 -0.104702 12 1 0 2.058762 -1.147992 0.537440 13 1 0 1.466009 -1.131163 -1.127724 14 6 0 1.242738 0.770380 -0.104666 15 1 0 1.466829 1.130201 -1.127665 16 1 0 2.059540 1.146542 0.537519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111023 0.000000 3 H 1.105174 1.770756 0.000000 4 C 1.502151 2.139383 2.167312 0.000000 5 H 2.220077 2.856683 2.415403 1.083150 0.000000 6 C 2.445347 2.847180 3.362915 1.338491 2.140155 7 C 2.781686 2.927359 3.868144 2.445346 3.465452 8 H 3.868145 4.020141 4.939858 3.362915 4.290488 9 H 3.465453 3.856518 4.290488 2.140155 2.545440 10 H 2.927351 2.636903 4.020134 2.847180 3.856519 11 C 2.581482 2.970331 3.518242 2.884477 3.912797 12 H 3.332236 3.453294 4.238398 3.861897 4.919556 13 H 3.313884 3.922749 4.122251 3.369890 4.271837 14 C 1.541351 2.181219 2.182360 2.501362 3.374311 15 H 2.165986 3.070005 2.412930 2.886100 3.534509 16 H 2.172795 2.423744 2.574742 3.441366 4.285025 6 7 8 9 10 6 C 0.000000 7 C 1.502151 0.000000 8 H 2.167313 1.105174 0.000000 9 H 1.083150 2.220078 2.415404 0.000000 10 H 2.139385 1.111023 1.770756 2.856689 0.000000 11 C 2.501356 1.541351 2.182360 3.374303 2.181220 12 H 3.441367 2.172796 2.574728 4.285018 2.423761 13 H 2.886070 2.165985 2.412943 3.534477 3.070010 14 C 2.884485 2.581480 3.518245 3.912809 2.970309 15 H 3.369932 3.313906 4.122282 4.271888 3.922745 16 H 3.861889 3.332211 4.238377 4.919551 3.453237 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107346 1.767600 0.000000 14 C 1.541612 2.181363 2.170798 0.000000 15 H 2.170797 2.883249 2.261364 1.107346 0.000000 16 H 2.181363 2.294534 2.883271 1.105018 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416688 4.6071077 2.6283733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489479881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.146078785750E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=7.59D-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 0.000050101 0.000807711 -0.001061531 2 1 0.000009597 0.000290325 -0.000272696 3 1 0.000019699 -0.000186983 -0.000252954 4 6 -0.000290134 0.000077461 0.000665904 5 1 -0.000031649 -0.000056921 0.000196949 6 6 -0.000290136 -0.000077231 0.000665800 7 6 0.000049553 -0.000807712 -0.001061565 8 1 0.000019827 0.000186954 -0.000252951 9 1 -0.000031615 0.000056931 0.000196923 10 1 0.000009385 -0.000290319 -0.000272684 11 6 0.000199686 -0.000050589 0.000507248 12 1 -0.000074925 0.000024372 0.000090620 13 1 0.000117962 0.000028692 0.000126584 14 6 0.000199658 0.000050407 0.000507183 15 1 0.000117926 -0.000028783 0.000126564 16 1 -0.000074935 -0.000024313 0.000090607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061565 RMS 0.000351262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066066153 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21059 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090681 1.399798 0.340270 2 1 0 -0.176064 1.356846 1.447286 3 1 0 -0.105492 2.472764 0.073755 4 6 0 -1.254796 0.669514 -0.264772 5 1 0 -2.054197 1.270221 -0.682429 6 6 0 -1.255257 -0.668648 -0.264781 7 6 0 -0.091641 -1.399740 0.340247 8 1 0 -0.107193 -2.472693 0.073723 9 1 0 -2.055071 -1.268799 -0.682445 10 1 0 -0.176983 -1.356739 1.447264 11 6 0 1.244934 -0.771048 -0.098573 12 1 0 2.053845 -1.146040 0.554755 13 1 0 1.485285 -1.129111 -1.118665 14 6 0 1.245469 0.770193 -0.098538 15 1 0 1.486102 1.128134 -1.118607 16 1 0 2.054620 1.144594 0.554831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111134 0.000000 3 H 1.105670 1.771112 0.000000 4 C 1.501518 2.137108 2.164997 0.000000 5 H 2.217678 2.840875 2.411509 1.083663 0.000000 6 C 2.449652 2.863295 3.362296 1.338162 2.138211 7 C 2.799538 2.971773 3.881687 2.449651 3.467878 8 H 3.881688 4.069004 4.945457 3.362296 4.286256 9 H 3.467879 3.867872 4.286256 2.138211 2.539020 10 H 2.971764 2.713586 4.068996 2.863293 3.867872 11 C 2.586314 2.989456 3.517905 2.889894 3.923254 12 H 3.335608 3.468940 4.241442 3.861990 4.923915 13 H 3.317761 3.940072 4.114115 3.387068 4.298259 14 C 1.540860 2.180479 2.180258 2.507807 3.388030 15 H 2.165263 3.065764 2.400609 2.907213 3.569895 16 H 2.171055 2.411945 2.580999 3.442338 4.292898 6 7 8 9 10 6 C 0.000000 7 C 1.501518 0.000000 8 H 2.164997 1.105669 0.000000 9 H 1.083663 2.217679 2.411510 0.000000 10 H 2.137110 1.111134 1.771112 2.840881 0.000000 11 C 2.507801 1.540860 2.180259 3.388022 2.180480 12 H 3.442339 2.171057 2.580985 4.292892 2.411962 13 H 2.907184 2.165262 2.400622 3.569864 3.065769 14 C 2.889902 2.586311 3.517908 3.923264 2.989434 15 H 3.387107 3.317782 4.114146 4.298306 3.940068 16 H 3.861981 3.335584 4.241422 4.923909 3.468884 11 12 13 14 15 11 C 0.000000 12 H 1.105348 0.000000 13 H 1.107504 1.767450 0.000000 14 C 1.541241 2.179957 2.169222 0.000000 15 H 2.169222 2.879990 2.257245 1.107504 0.000000 16 H 2.179957 2.290634 2.880011 1.105348 1.767450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296431 4.6038733 2.6098430 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375032817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165873909344E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=5.28D-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 0.000013866 0.000482180 -0.000596675 2 1 0.000013030 0.000177093 -0.000252963 3 1 0.000009844 -0.000206465 -0.000126751 4 6 -0.000134848 0.000085713 0.000405497 5 1 0.000016800 -0.000045908 0.000130904 6 6 -0.000134892 -0.000085608 0.000405459 7 6 0.000013540 -0.000482177 -0.000596695 8 1 0.000009987 0.000206452 -0.000126750 9 1 0.000016825 0.000045889 0.000130894 10 1 0.000012901 -0.000177096 -0.000252958 11 6 0.000086509 -0.000060638 0.000298156 12 1 -0.000063687 0.000018465 0.000039062 13 1 0.000058658 0.000022269 0.000102825 14 6 0.000086524 0.000060560 0.000298126 15 1 0.000058635 -0.000022313 0.000102810 16 1 -0.000063692 -0.000018416 0.000039058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596695 RMS 0.000211440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109267067 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47194 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089742 1.408529 0.326693 2 1 0 -0.176562 1.395559 1.434467 3 1 0 -0.102717 2.474513 0.031601 4 6 0 -1.258406 0.669353 -0.256875 5 1 0 -2.068274 1.267114 -0.659638 6 6 0 -1.258867 -0.668485 -0.256884 7 6 0 -0.090709 -1.408471 0.326670 8 1 0 -0.104419 -2.474443 0.031569 9 1 0 -2.069146 -1.265683 -0.659655 10 1 0 -0.177508 -1.395450 1.434444 11 6 0 1.247453 -0.770881 -0.092420 12 1 0 2.048548 -1.144124 0.571968 13 1 0 1.504256 -1.127092 -1.109322 14 6 0 1.247987 0.770025 -0.092386 15 1 0 1.505070 1.126101 -1.109264 16 1 0 2.049321 1.142682 0.572043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106151 1.771335 0.000000 4 C 1.500902 2.135041 2.162739 0.000000 5 H 2.215273 2.824951 2.408119 1.084169 0.000000 6 C 2.453854 2.879640 3.361300 1.337837 2.136327 7 C 2.817000 3.016151 3.894197 2.453853 3.470205 8 H 3.894199 4.117067 4.948956 3.361300 4.281792 9 H 3.470206 3.879359 4.281791 2.136327 2.532797 10 H 3.016142 2.791009 4.117059 2.879637 3.879359 11 C 2.591056 3.008764 3.517232 2.894935 3.933090 12 H 3.338934 3.484968 4.244345 3.861557 4.927387 13 H 3.321497 3.957244 4.105560 3.403848 4.324050 14 C 1.540401 2.179888 2.178315 2.513802 3.400950 15 H 2.164524 3.061219 2.388465 2.927795 3.604280 16 H 2.169439 2.400475 2.587880 3.442703 4.299664 6 7 8 9 10 6 C 0.000000 7 C 1.500902 0.000000 8 H 2.162739 1.106151 0.000000 9 H 1.084169 2.215274 2.408120 0.000000 10 H 2.135042 1.111246 1.771335 2.824958 0.000000 11 C 2.513796 1.540401 2.178315 3.400942 2.179889 12 H 3.442705 2.169440 2.587866 4.299659 2.400491 13 H 2.927767 2.164523 2.388478 3.604249 3.061225 14 C 2.894942 2.591054 3.517235 3.933099 3.008742 15 H 3.403886 3.321517 4.105591 4.324095 3.957240 16 H 3.861548 3.338910 4.244326 4.927380 3.484913 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178584 2.167691 0.000000 15 H 2.167690 2.876775 2.253193 1.107666 0.000000 16 H 2.178584 2.286805 2.876796 1.105656 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174146 4.6014095 2.5921695 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307773184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_IRC.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.175970876953E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016425 0.000211167 -0.000189777 2 1 0.000015910 0.000075146 -0.000233874 3 1 0.000001715 -0.000219774 -0.000014985 4 6 -0.000011025 0.000093031 0.000175389 5 1 0.000055164 -0.000036453 0.000072175 6 6 -0.000011088 -0.000093020 0.000175383 7 6 -0.000016565 -0.000211146 -0.000189778 8 1 0.000001868 0.000219767 -0.000014983 9 1 0.000055185 0.000036411 0.000072173 10 1 0.000015855 -0.000075154 -0.000233869 11 6 -0.000001591 -0.000068631 0.000115579 12 1 -0.000052029 0.000013432 -0.000005072 13 1 0.000008312 0.000016723 0.000080564 14 6 -0.000001549 0.000068626 0.000115585 15 1 0.000008299 -0.000016730 0.000080561 16 1 -0.000052035 -0.000013394 -0.000005072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233874 RMS 0.000105463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228310322 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73331 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73331 2 -0.11452 -5.47194 3 -0.11432 -5.21059 4 -0.11401 -4.94925 5 -0.11358 -4.68792 6 -0.11300 -4.42663 7 -0.11226 -4.16599 8 -0.11120 -3.91557 9 -0.10886 -3.65767 10 -0.10461 -3.39671 11 -0.09860 -3.13548 12 -0.09111 -2.87418 13 -0.08245 -2.61288 14 -0.07291 -2.35158 15 -0.06276 -2.09028 16 -0.05223 -1.82899 17 -0.04160 -1.56770 18 -0.03116 -1.30643 19 -0.02128 -1.04515 20 -0.01250 -0.78387 21 -0.00558 -0.52258 22 -0.00132 -0.26130 23 0.00000 0.00000 24 -0.00099 0.26116 25 -0.00331 0.52234 26 -0.00628 0.78353 27 -0.00946 1.04475 28 -0.01264 1.30600 29 -0.01570 1.56727 30 -0.01858 1.82857 31 -0.02124 2.08988 32 -0.02368 2.35120 33 -0.02589 2.61252 34 -0.02788 2.87385 35 -0.02965 3.13517 36 -0.03122 3.39650 37 -0.03261 3.65782 38 -0.03382 3.91914 39 -0.03487 4.18045 40 -0.03578 4.44176 41 -0.03657 4.70307 42 -0.03724 4.96438 43 -0.03782 5.22569 44 -0.03832 5.48700 45 -0.03874 5.74831 46 -0.03910 6.00962 47 -0.03941 6.27092 48 -0.03967 6.53222 49 -0.03989 6.79351 50 -0.04008 7.05479 51 -0.04024 7.31604 52 -0.04037 7.57725 53 -0.04049 7.83843 54 -0.04060 8.09957 55 -0.04069 8.36069 56 -0.04078 8.62182 57 -0.04086 8.88299 58 -0.04094 9.14421 59 -0.04102 9.40545 60 -0.04109 9.66668 61 -0.04116 9.92785 62 -0.04123 10.18893 63 -0.04129 10.44996 64 -0.04135 10.71097 65 -0.04140 10.97202 66 -0.04144 11.23314 67 -0.04148 11.49430 -------------------------------------------------------------------------- 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 -0.089742 1.408529 0.326693 2 1 0 -0.176562 1.395559 1.434467 3 1 0 -0.102717 2.474513 0.031601 4 6 0 -1.258406 0.669353 -0.256875 5 1 0 -2.068274 1.267114 -0.659638 6 6 0 -1.258867 -0.668485 -0.256884 7 6 0 -0.090709 -1.408471 0.326670 8 1 0 -0.104419 -2.474443 0.031569 9 1 0 -2.069146 -1.265683 -0.659655 10 1 0 -0.177508 -1.395450 1.434444 11 6 0 1.247453 -0.770881 -0.092420 12 1 0 2.048548 -1.144124 0.571968 13 1 0 1.504256 -1.127092 -1.109322 14 6 0 1.247987 0.770025 -0.092386 15 1 0 1.505070 1.126101 -1.109264 16 1 0 2.049321 1.142682 0.572043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106151 1.771335 0.000000 4 C 1.500902 2.135041 2.162739 0.000000 5 H 2.215273 2.824951 2.408119 1.084169 0.000000 6 C 2.453854 2.879640 3.361300 1.337837 2.136327 7 C 2.817000 3.016151 3.894197 2.453853 3.470205 8 H 3.894199 4.117067 4.948956 3.361300 4.281792 9 H 3.470206 3.879359 4.281791 2.136327 2.532797 10 H 3.016142 2.791009 4.117059 2.879637 3.879359 11 C 2.591056 3.008764 3.517232 2.894935 3.933090 12 H 3.338934 3.484968 4.244345 3.861557 4.927387 13 H 3.321497 3.957244 4.105560 3.403848 4.324050 14 C 1.540401 2.179888 2.178315 2.513802 3.400950 15 H 2.164524 3.061219 2.388465 2.927795 3.604280 16 H 2.169439 2.400475 2.587880 3.442703 4.299664 6 7 8 9 10 6 C 0.000000 7 C 1.500902 0.000000 8 H 2.162739 1.106151 0.000000 9 H 1.084169 2.215274 2.408120 0.000000 10 H 2.135042 1.111246 1.771335 2.824958 0.000000 11 C 2.513796 1.540401 2.178315 3.400942 2.179889 12 H 3.442705 2.169440 2.587866 4.299659 2.400491 13 H 2.927767 2.164523 2.388478 3.604249 3.061225 14 C 2.894942 2.591054 3.517235 3.933099 3.008742 15 H 3.403886 3.321517 4.105591 4.324095 3.957240 16 H 3.861548 3.338910 4.244326 4.927380 3.484913 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178584 2.167691 0.000000 15 H 2.167690 2.876775 2.253193 1.107666 0.000000 16 H 2.178584 2.286805 2.876796 1.105656 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174146 4.6014095 2.5921695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859088 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156309 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156309 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.871628 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.871629 0.000000 16 H 0.000000 0.000000 0.000000 0.877755 Mulliken charges: 1 1 C -0.254887 2 H 0.140912 3 H 0.128597 4 C -0.156309 5 H 0.134607 6 C -0.156309 7 C -0.254887 8 H 0.128597 9 H 0.134608 10 H 0.140912 11 C -0.243538 12 H 0.122245 13 H 0.128372 14 C -0.243538 15 H 0.128371 16 H 0.122245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021701 6 C -0.021701 7 C 0.014622 11 C 0.007080 14 C 0.007079 APT charges: 1 1 C -0.254887 2 H 0.140912 3 H 0.128597 4 C -0.156309 5 H 0.134607 6 C -0.156309 7 C -0.254887 8 H 0.128597 9 H 0.134608 10 H 0.140912 11 C -0.243538 12 H 0.122245 13 H 0.128372 14 C -0.243538 15 H 0.128371 16 H 0.122245 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021701 6 C -0.021701 7 C 0.014622 11 C 0.007080 14 C 0.007079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0002 Z= 0.2494 Tot= 0.5167 N-N= 1.465307773184D+02 E-N=-2.511306503596D+02 KE=-2.116452881030D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.005 41.015 2.546 -0.001 21.043 This type of calculation cannot be archived. IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:13:19 2017.