Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8592. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_ 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 0.20325 0.3252 0. H -0.32451 0.88095 0.76489 H 0.36664 0.87765 -0.91745 C 0.20394 -1.05656 -0.00015 H -0.32333 -1.61302 0.76455 H 0.36797 -1.60861 -0.91772 C 2.9206 -1.07009 -0.03113 H 3.50701 -1.58715 -0.79017 C 2.91995 0.34102 -0.03119 H 3.50586 0.85857 -0.79028 C 2.03908 1.04534 0.76366 C 2.04034 -1.77515 0.76371 H 1.92491 2.1157 0.65485 H 1.72381 0.67519 1.73425 H 1.72463 -1.40523 1.73423 H 1.92716 -2.84562 0.65495 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 0.203252 0.325203 0.000000 2 1 0 -0.324509 0.880951 0.764892 3 1 0 0.366640 0.877651 -0.917451 4 6 0 0.203943 -1.056557 -0.000152 5 1 0 -0.323326 -1.613019 0.764551 6 1 0 0.367969 -1.608615 -0.917722 7 6 0 2.920603 -1.070087 -0.031132 8 1 0 3.507012 -1.587154 -0.790174 9 6 0 2.919949 0.341016 -0.031193 10 1 0 3.505862 0.858569 -0.790283 11 6 0 2.039076 1.045338 0.763663 12 6 0 2.040339 -1.775149 0.763709 13 1 0 1.924912 2.115702 0.654854 14 1 0 1.723809 0.675185 1.734249 15 1 0 1.724626 -1.405230 1.734231 16 1 0 1.927157 -2.845621 0.654949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818784 0.000000 4 C 1.381760 2.149067 2.146874 0.000000 5 H 2.149076 2.493970 3.083605 1.082790 0.000000 6 H 2.146858 3.083611 2.486266 1.083332 1.818777 7 C 3.054799 3.869232 3.331962 2.716870 3.383927 8 H 3.898245 4.815633 3.994171 3.437431 4.133924 9 C 2.716922 3.384049 2.755507 3.054646 3.869146 10 H 3.437479 4.134104 3.141855 3.898036 4.815489 11 C 2.114716 2.369295 2.377247 2.892938 3.556375 12 C 2.893029 3.556315 3.558780 2.114760 2.369219 13 H 2.568819 2.568387 2.536361 3.667969 4.355453 14 H 2.332852 2.275434 2.985701 2.883933 3.219775 15 H 2.883840 3.219502 3.753277 2.332838 2.275426 16 H 3.668096 4.355390 4.332483 2.568925 2.568267 6 7 8 9 10 6 H 0.000000 7 C 2.755357 0.000000 8 H 3.141707 1.089669 0.000000 9 C 3.331606 1.411103 2.153726 0.000000 10 H 3.993696 2.153730 2.445723 1.089666 0.000000 11 C 3.558528 2.425657 3.391056 1.379784 2.145016 12 C 2.377344 1.379764 2.145000 2.425642 3.391035 13 H 4.332159 3.407525 4.278117 2.147154 2.483588 14 H 3.753265 2.755877 3.830235 2.158519 3.095578 15 H 2.985756 2.158515 3.095580 2.755884 3.830243 16 H 2.536641 2.147129 2.483558 3.407504 4.278087 11 12 13 14 15 11 C 0.000000 12 C 2.820487 0.000000 13 H 1.081920 3.894085 0.000000 14 H 1.085561 2.654482 1.811250 0.000000 15 H 2.654461 1.085554 3.688107 2.080415 0.000000 16 H 3.894086 1.081919 4.961324 3.688131 1.811241 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991445 3.8661992 2.4556841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471211367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860181823 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=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-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=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280336 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862551 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280320 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153918 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268431 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268452 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.850797 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865339 Mulliken charges: 1 1 C -0.280336 2 H 0.137449 3 H 0.143859 4 C -0.280320 5 H 0.137451 6 H 0.143856 7 C -0.153893 8 H 0.137503 9 C -0.153918 10 H 0.137505 11 C -0.268431 12 C -0.268452 13 H 0.134659 14 H 0.149203 15 H 0.149206 16 H 0.134661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000973 4 C 0.000987 7 C -0.016391 9 C -0.016414 11 C 0.015431 12 C 0.015414 APT charges: 1 1 C -0.280336 2 H 0.137449 3 H 0.143859 4 C -0.280320 5 H 0.137451 6 H 0.143856 7 C -0.153893 8 H 0.137503 9 C -0.153918 10 H 0.137505 11 C -0.268431 12 C -0.268452 13 H 0.134659 14 H 0.149203 15 H 0.149206 16 H 0.134661 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000973 4 C 0.000987 7 C -0.016391 9 C -0.016414 11 C 0.015431 12 C 0.015414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0002 Z= 0.1478 Tot= 0.5517 N-N= 1.440471211367D+02 E-N=-2.461442364910D+02 KE=-2.102706304198D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 -0.005 60.150 -7.643 -0.003 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007351 -0.000005598 0.000001738 2 1 -0.000001148 -0.000000585 -0.000001236 3 1 -0.000002687 -0.000000017 0.000000857 4 6 -0.000000842 0.000003964 -0.000002692 5 1 -0.000002648 0.000000246 0.000001339 6 1 -0.000002363 -0.000002057 0.000000656 7 6 -0.000000254 -0.000001501 -0.000001690 8 1 0.000000119 0.000000008 -0.000000312 9 6 -0.000006909 0.000013771 0.000013028 10 1 -0.000000943 0.000000040 -0.000000757 11 6 0.000011445 -0.000008032 -0.000007710 12 6 0.000002682 0.000000184 -0.000000813 13 1 0.000000733 -0.000001037 -0.000001500 14 1 -0.000001966 0.000000814 -0.000001737 15 1 -0.000001113 -0.000000020 0.000002206 16 1 -0.000001456 -0.000000181 -0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013771 RMS 0.000004185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467228 0.697566 -0.243195 2 1 0 -2.021398 1.243330 0.510848 3 1 0 -1.330045 1.240037 -1.171393 4 6 0 -1.466532 -0.698798 -0.243347 5 1 0 -2.020227 -1.245298 0.510504 6 1 0 -1.328713 -1.240905 -1.171661 7 6 0 1.235581 -0.699188 -0.283069 8 1 0 1.825601 -1.224748 -1.033180 9 6 0 1.234932 0.700227 -0.283130 10 1 0 1.824451 1.226277 -1.033287 11 6 0 0.335143 1.405523 0.509448 12 6 0 0.336403 -1.405241 0.509493 13 1 0 0.233068 2.477568 0.401717 14 1 0 0.050477 1.044143 1.493553 15 1 0 0.051297 -1.044067 1.493537 16 1 0 0.235306 -2.477382 0.401809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083303 0.000000 3 H 1.083810 1.818767 0.000000 4 C 1.396364 2.156049 2.153829 0.000000 5 H 2.156058 2.488628 3.079288 1.083296 0.000000 6 H 2.153811 3.079297 2.480942 1.083809 1.818760 7 C 3.042644 3.874480 3.336488 2.702405 3.395332 8 H 3.893853 4.824400 4.006541 3.426164 4.144125 9 C 2.702456 3.395446 2.767583 3.042493 3.874400 10 H 3.426212 4.144298 3.157548 3.893648 4.824264 11 C 2.077550 2.362117 2.371806 2.870697 3.546070 12 C 2.870787 3.546006 3.549637 2.077596 2.362051 13 H 2.544666 2.572522 2.539583 3.659788 4.353033 14 H 2.332346 2.301750 3.007682 2.890671 3.239712 15 H 2.890577 3.239433 3.771881 2.332334 2.301751 16 H 3.659910 4.352964 4.329491 2.544767 2.572406 6 7 8 9 10 6 H 0.000000 7 C 2.767428 0.000000 8 H 3.157394 1.089497 0.000000 9 C 3.336129 1.399415 2.148719 0.000000 10 H 4.006068 2.148723 2.451026 1.089494 0.000000 11 C 3.549384 2.422536 3.394038 1.391130 2.151790 12 C 2.371897 1.391109 2.151773 2.422519 3.394016 13 H 4.329170 3.400844 4.278111 2.152136 2.481424 14 H 3.771866 2.756821 3.831881 2.162825 3.092746 15 H 3.007732 2.162822 3.092749 2.756827 3.831889 16 H 2.539850 2.152110 2.481395 3.400822 4.278080 11 12 13 14 15 11 C 0.000000 12 C 2.810764 0.000000 13 H 1.082269 3.885678 0.000000 14 H 1.086320 2.655110 1.811119 0.000000 15 H 2.655087 1.086312 3.691479 2.088210 0.000000 16 H 3.885679 1.082267 4.954950 3.691504 1.811110 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149467 3.9046590 2.4737022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645834798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -3.187574 0.689852 -0.471978 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111551109208 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014005482 0.008159372 0.005661445 2 1 -0.000799293 -0.000324518 -0.000484016 3 1 -0.000860624 -0.000321430 -0.000222236 4 6 0.014003058 -0.008149365 0.005657324 5 1 -0.000801671 0.000323684 -0.000481700 6 1 -0.000860132 0.000318266 -0.000222285 7 6 0.002133589 0.005695141 -0.002612645 8 1 0.000441975 -0.000181032 0.000567785 9 6 0.002131910 -0.005681002 -0.002597747 10 1 0.000440908 0.000181562 0.000567475 11 6 -0.015802814 -0.003684243 -0.003222979 12 6 -0.015813673 0.003662982 -0.003217283 13 1 -0.000255850 -0.000205433 -0.000174815 14 1 0.001147209 0.000425084 0.000476206 15 1 0.001148427 -0.000423164 0.000480343 16 1 -0.000258503 0.000204095 -0.000174875 ------------------------------------------------------------------- Cartesian Forces: Max 0.015813673 RMS 0.005067802 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 = 0.000020152 at pt 45 Maximum DWI gradient std dev = 0.028307161 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451795 0.706235 -0.236925 2 1 0 -2.033277 1.239989 0.505441 3 1 0 -1.341475 1.236716 -1.175845 4 6 0 -1.451104 -0.707460 -0.237078 5 1 0 -2.032127 -1.241959 0.505108 6 1 0 -1.340144 -1.237617 -1.176103 7 6 0 1.237857 -0.693018 -0.285871 8 1 0 1.831990 -1.227525 -1.025844 9 6 0 1.237214 0.694066 -0.285923 10 1 0 1.830831 1.229067 -1.025950 11 6 0 0.317863 1.401497 0.505648 12 6 0 0.319117 -1.401232 0.505695 13 1 0 0.230179 2.475317 0.399545 14 1 0 0.065225 1.049223 1.502129 15 1 0 0.066068 -1.049132 1.502131 16 1 0 0.232390 -2.475132 0.399635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083569 0.000000 3 H 1.084043 1.818055 0.000000 4 C 1.413695 2.163982 2.161740 0.000000 5 H 2.163992 2.481949 3.073505 1.083567 0.000000 6 H 2.161732 3.073525 2.474334 1.084042 1.818056 7 C 3.032249 3.881109 3.341988 2.689442 3.408780 8 H 3.891667 4.834641 4.020680 3.416332 4.156371 9 C 2.689483 3.408871 2.781379 3.032113 3.881045 10 H 3.416365 4.156515 3.175855 3.891472 4.834517 11 C 2.041199 2.356681 2.368117 2.851067 3.536992 12 C 2.851146 3.536921 3.541739 2.041253 2.356632 13 H 2.522653 2.580791 2.546779 3.655416 4.352851 14 H 2.333088 2.330985 3.030760 2.900005 3.262277 15 H 2.899920 3.262011 3.791811 2.333109 2.331021 16 H 3.655515 4.352766 4.328627 2.522741 2.580674 6 7 8 9 10 6 H 0.000000 7 C 2.781221 0.000000 8 H 3.175707 1.089152 0.000000 9 C 3.341645 1.387083 2.143304 0.000000 10 H 4.020219 2.143302 2.456593 1.089151 0.000000 11 C 3.541497 2.420719 3.398500 1.404368 2.159768 12 C 2.368198 1.404360 2.159761 2.420709 3.398484 13 H 4.328332 3.394636 4.278852 2.157971 2.479367 14 H 3.791785 2.758154 3.833496 2.167216 3.088834 15 H 3.030824 2.167224 3.088845 2.758162 3.833507 16 H 2.547010 2.157966 2.479362 3.394625 4.278832 11 12 13 14 15 11 C 0.000000 12 C 2.802729 0.000000 13 H 1.082606 3.879021 0.000000 14 H 1.086691 2.657456 1.810150 0.000000 15 H 2.657435 1.086689 3.696534 2.098355 0.000000 16 H 3.879020 1.082605 4.950450 3.696555 1.810149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259527 3.9384101 2.4887434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2409180393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000206 0.000000 0.000164 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) = 0.107294965827 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029485728 0.016273779 0.012082958 2 1 -0.001758710 -0.000646830 -0.000960055 3 1 -0.001761176 -0.000638320 -0.000541868 4 6 0.029491500 -0.016252018 0.012084454 5 1 -0.001760989 0.000645959 -0.000960069 6 1 -0.001761215 0.000635279 -0.000541263 7 6 0.004030342 0.010452747 -0.005167470 8 1 0.001042573 -0.000451908 0.001253578 9 6 0.004040659 -0.010446028 -0.005163279 10 1 0.001042364 0.000453390 0.001253887 11 6 -0.032903348 -0.007870092 -0.007426988 12 6 -0.032909496 0.007842040 -0.007428527 13 1 -0.000490338 -0.000407058 -0.000360541 14 1 0.002351311 0.000871731 0.001117923 15 1 0.002352754 -0.000869520 0.001118242 16 1 -0.000491963 0.000406848 -0.000360983 ------------------------------------------------------------------- Cartesian Forces: Max 0.032909496 RMS 0.010510178 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 = 0.000013473 at pt 17 Maximum DWI gradient std dev = 0.010496514 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436196 0.714763 -0.230494 2 1 0 -2.044668 1.236106 0.499788 3 1 0 -1.352354 1.232859 -1.179651 4 6 0 -1.435501 -0.715975 -0.230646 5 1 0 -2.043532 -1.238083 0.499455 6 1 0 -1.351023 -1.233777 -1.179905 7 6 0 1.239956 -0.687660 -0.288599 8 1 0 1.838928 -1.230585 -1.017819 9 6 0 1.239318 0.688711 -0.288648 10 1 0 1.837768 1.232135 -1.017923 11 6 0 0.300488 1.397394 0.501619 12 6 0 0.301738 -1.397144 0.501665 13 1 0 0.227150 2.472972 0.397310 14 1 0 0.079715 1.054550 1.509657 15 1 0 0.080565 -1.054444 1.509662 16 1 0 0.229352 -2.472789 0.397398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084136 0.000000 3 H 1.084597 1.816542 0.000000 4 C 1.430738 2.171461 2.169211 0.000000 5 H 2.171471 2.474189 3.066378 1.084133 0.000000 6 H 2.169203 3.066405 2.466636 1.084596 1.816545 7 C 3.021912 3.887311 3.347004 2.676234 3.421299 8 H 3.889819 4.844586 4.034727 3.406809 4.168413 9 C 2.676272 3.421380 2.794055 3.021781 3.887254 10 H 3.406839 4.168546 3.194219 3.889630 4.844471 11 C 2.004506 2.350696 2.363393 2.831289 3.527063 12 C 2.831364 3.526987 3.532670 2.004562 2.350659 13 H 2.500431 2.588725 2.553335 3.650770 4.351822 14 H 2.332717 2.359196 3.052048 2.908486 3.284030 15 H 2.908401 3.283760 3.810172 2.332742 2.359243 16 H 3.650861 4.351731 4.326743 2.500514 2.588613 6 7 8 9 10 6 H 0.000000 7 C 2.793894 0.000000 8 H 3.194067 1.088713 0.000000 9 C 3.346665 1.376371 2.138905 0.000000 10 H 4.034272 2.138903 2.462720 1.088712 0.000000 11 C 3.532432 2.419606 3.403199 1.417095 2.167844 12 C 2.363469 1.417088 2.167839 2.419596 3.403182 13 H 4.326457 3.389077 4.279808 2.163010 2.477227 14 H 3.810144 2.759561 3.834684 2.170811 3.083983 15 H 3.052110 2.170820 3.083994 2.759568 3.834696 16 H 2.553550 2.163007 2.477225 3.389067 4.279790 11 12 13 14 15 11 C 0.000000 12 C 2.794539 0.000000 13 H 1.083110 3.872242 0.000000 14 H 1.087393 2.660103 1.808584 0.000000 15 H 2.660080 1.087391 3.701551 2.108994 0.000000 16 H 3.872240 1.083109 4.945762 3.701572 1.808583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371995 3.9732571 2.5036368 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3273386901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100374241086 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.59D-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 0.041951717 0.021957718 0.017449518 2 1 -0.002369235 -0.000978759 -0.001337264 3 1 -0.002317004 -0.000966045 -0.000665681 4 6 0.041962378 -0.021925423 0.017452335 5 1 -0.002372262 0.000977500 -0.001337533 6 1 -0.002317011 0.000962403 -0.000664883 7 6 0.004972200 0.012412359 -0.006883480 8 1 0.001586622 -0.000713751 0.001896953 9 6 0.004984232 -0.012405483 -0.006880185 10 1 0.001586350 0.000715763 0.001897401 11 6 -0.046268260 -0.011441848 -0.011348159 12 6 -0.046276497 0.011402795 -0.011351664 13 1 -0.000731853 -0.000572656 -0.000532636 14 1 0.003170341 0.001236536 0.001418993 15 1 0.003171854 -0.001233469 0.001419506 16 1 -0.000733570 0.000572359 -0.000533222 ------------------------------------------------------------------- Cartesian Forces: Max 0.046276497 RMS 0.014732880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006502058 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78384 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420243 0.722839 -0.223813 2 1 0 -2.055101 1.231688 0.494061 3 1 0 -1.362275 1.228477 -1.182601 4 6 0 -1.419544 -0.724039 -0.223964 5 1 0 -2.053978 -1.233670 0.493725 6 1 0 -1.360944 -1.229411 -1.182852 7 6 0 1.241700 -0.683310 -0.291125 8 1 0 1.846316 -1.233977 -1.009038 9 6 0 1.241066 0.684364 -0.291173 10 1 0 1.845155 1.235537 -1.009141 11 6 0 0.283019 1.393015 0.497138 12 6 0 0.284266 -1.392779 0.497183 13 1 0 0.223633 2.470408 0.394806 14 1 0 0.093468 1.059978 1.515923 15 1 0 0.094324 -1.059859 1.515929 16 1 0 0.225828 -2.470227 0.394890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085041 0.000000 3 H 1.085498 1.814170 0.000000 4 C 1.446878 2.178155 2.175910 0.000000 5 H 2.178166 2.465359 3.057890 1.085038 0.000000 6 H 2.175903 3.057924 2.457888 1.085496 1.814174 7 C 3.011266 3.892638 3.351171 2.662402 3.432255 8 H 3.887945 4.853851 4.048316 3.397384 4.179784 9 C 2.662439 3.432327 2.805011 3.011139 3.892587 10 H 3.397414 4.179907 3.212125 3.887762 4.853743 11 C 1.967233 2.343681 2.357030 2.810805 3.515827 12 C 2.810876 3.515747 3.521897 1.967291 2.343653 13 H 2.477703 2.595555 2.558459 3.645188 4.349424 14 H 2.330593 2.385380 3.070768 2.915326 3.304124 15 H 2.915241 3.303852 3.826256 2.330622 2.385438 16 H 3.645273 4.349327 4.323305 2.477781 2.595449 6 7 8 9 10 6 H 0.000000 7 C 2.804845 0.000000 8 H 3.211970 1.088207 0.000000 9 C 3.350833 1.367675 2.135811 0.000000 10 H 4.047865 2.135809 2.469514 1.088206 0.000000 11 C 3.521661 2.418999 3.407866 1.428802 2.175763 12 C 2.357100 1.428795 2.175758 2.418986 3.407848 13 H 4.323026 3.384214 4.280928 2.166954 2.474936 14 H 3.826226 2.760962 3.835379 2.173399 3.078177 15 H 3.070826 2.173408 3.078190 2.760969 3.835392 16 H 2.558660 2.166952 2.474937 3.384204 4.280912 11 12 13 14 15 11 C 0.000000 12 C 2.785794 0.000000 13 H 1.083871 3.865020 0.000000 14 H 1.088469 2.662753 1.806422 0.000000 15 H 2.662730 1.088466 3.706269 2.119838 0.000000 16 H 3.865018 1.083869 4.940636 3.706290 1.806421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498709 4.0105272 2.5189953 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4349932649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.915994911206E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050502487 0.024490796 0.021335887 2 1 -0.002526424 -0.001271462 -0.001560049 3 1 -0.002451032 -0.001254546 -0.000577561 4 6 0.050515521 -0.024451350 0.021340001 5 1 -0.002529933 0.001270230 -0.001560443 6 1 -0.002451125 0.001250623 -0.000576700 7 6 0.004798447 0.011846875 -0.007528265 8 1 0.001976845 -0.000925788 0.002427509 9 6 0.004809536 -0.011840244 -0.007525270 10 1 0.001976440 0.000928186 0.002427993 11 6 -0.054803800 -0.014264668 -0.014765612 12 6 -0.054814631 0.014218495 -0.014770145 13 1 -0.001002966 -0.000721024 -0.000701528 14 1 0.003501902 0.001459208 0.001367920 15 1 0.003503523 -0.001455833 0.001368449 16 1 -0.001004792 0.000720503 -0.000702186 ------------------------------------------------------------------- Cartesian Forces: Max 0.054814631 RMS 0.017437462 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 = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004530271 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04511 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403958 0.730389 -0.216884 2 1 0 -2.064261 1.226786 0.488406 3 1 0 -1.370964 1.223620 -1.184602 4 6 0 -1.403254 -0.731576 -0.217033 5 1 0 -2.063151 -1.228772 0.488069 6 1 0 -1.369633 -1.224568 -1.184849 7 6 0 1.243056 -0.679889 -0.293428 8 1 0 1.854025 -1.237669 -0.999512 9 6 0 1.242426 0.680945 -0.293475 10 1 0 1.852861 1.239238 -0.999613 11 6 0 0.265508 1.388350 0.492184 12 6 0 0.266752 -1.388130 0.492226 13 1 0 0.219483 2.467604 0.391964 14 1 0 0.106178 1.065394 1.520807 15 1 0 0.107040 -1.065262 1.520816 16 1 0 0.221671 -2.467425 0.392046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086207 0.000000 3 H 1.086666 1.810973 0.000000 4 C 1.461965 2.183977 2.181747 0.000000 5 H 2.183989 2.455558 3.048143 1.086204 0.000000 6 H 2.181740 3.048184 2.448188 1.086664 1.810978 7 C 3.000238 3.896797 3.354197 2.647917 3.441369 8 H 3.885898 4.862140 4.061127 3.387959 4.190137 9 C 2.647953 3.441433 2.813966 3.000113 3.896751 10 H 3.387988 4.190251 3.229166 3.885721 4.862040 11 C 1.929458 2.335368 2.348784 2.789596 3.503142 12 C 2.789664 3.503059 3.509288 1.929516 2.335350 13 H 2.454419 2.600850 2.561753 3.638531 4.345441 14 H 2.326437 2.408882 3.086458 2.920201 3.322008 15 H 2.920116 3.321733 3.839630 2.326468 2.408949 16 H 3.638610 4.345339 4.318115 2.454492 2.600749 6 7 8 9 10 6 H 0.000000 7 C 2.813797 0.000000 8 H 3.229008 1.087637 0.000000 9 C 3.353860 1.360835 2.133921 0.000000 10 H 4.060680 2.133919 2.476907 1.087637 0.000000 11 C 3.509055 2.418760 3.412406 1.439462 2.183433 12 C 2.348848 1.439454 2.183428 2.418747 3.412388 13 H 4.317842 3.379968 4.282170 2.169883 2.472508 14 H 3.839599 2.762237 3.835502 2.174967 3.071423 15 H 3.086513 2.174977 3.071438 2.762244 3.835515 16 H 2.561941 2.169882 2.472511 3.379958 4.282155 11 12 13 14 15 11 C 0.000000 12 C 2.776480 0.000000 13 H 1.084874 3.857327 0.000000 14 H 1.089841 2.665247 1.803696 0.000000 15 H 2.665223 1.089838 3.710539 2.130656 0.000000 16 H 3.857325 1.084872 4.935030 3.710559 1.803696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643311 4.0505295 2.5349764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5676076474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.817218102521E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055830519 0.024742251 0.023957920 2 1 -0.002355708 -0.001498982 -0.001639070 3 1 -0.002276966 -0.001479703 -0.000365967 4 6 0.055844247 -0.024698494 0.023963297 5 1 -0.002359464 0.001498038 -0.001639504 6 1 -0.002277236 0.001475809 -0.000365084 7 6 0.003912869 0.010030252 -0.007432444 8 1 0.002220982 -0.001083606 0.002844455 9 6 0.003921991 -0.010024393 -0.007429696 10 1 0.002220439 0.001086246 0.002844940 11 6 -0.059513589 -0.016359702 -0.017607253 12 6 -0.059526906 0.016309736 -0.017612561 13 1 -0.001283250 -0.000845471 -0.000863618 14 1 0.003462764 0.001558161 0.001104193 15 1 0.003464445 -0.001554844 0.001104701 16 1 -0.001285138 0.000844702 -0.000864307 ------------------------------------------------------------------- Cartesian Forces: Max 0.059526906 RMS 0.018978795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014003 at pt 45 Maximum DWI gradient std dev = 0.003303988 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30637 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387388 0.737380 -0.209724 2 1 0 -2.071953 1.221472 0.482969 3 1 0 -1.378233 1.218351 -1.185637 4 6 0 -1.386681 -0.738555 -0.209872 5 1 0 -2.070856 -1.223461 0.482631 6 1 0 -1.376903 -1.219312 -1.185881 7 6 0 1.244023 -0.677259 -0.295508 8 1 0 1.861947 -1.241619 -0.989243 9 6 0 1.243395 0.678316 -0.295555 10 1 0 1.860781 1.243197 -0.989342 11 6 0 0.248010 1.383430 0.486763 12 6 0 0.249250 -1.383224 0.486804 13 1 0 0.214617 2.464567 0.388738 14 1 0 0.117630 1.070706 1.524287 15 1 0 0.118498 -1.070564 1.524297 16 1 0 0.216799 -2.464391 0.388818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087565 0.000000 3 H 1.088036 1.807071 0.000000 4 C 1.475935 2.188911 2.186703 0.000000 5 H 2.188923 2.444934 3.037317 1.087562 0.000000 6 H 2.186696 3.037365 2.437663 1.088034 1.807076 7 C 2.988794 3.899603 3.355874 2.632811 3.448516 8 H 3.883589 4.869270 4.072933 3.378472 4.199248 9 C 2.632845 3.448572 2.820782 2.988673 3.899563 10 H 3.378500 4.199354 3.245051 3.883417 4.869177 11 C 1.891297 2.325613 2.338555 2.767731 3.488988 12 C 2.767797 3.488902 3.494846 1.891355 2.325604 13 H 2.430587 2.604337 2.562983 3.630769 4.339788 14 H 2.320125 2.429269 3.098886 2.922958 3.337323 15 H 2.922873 3.337045 3.850075 2.320158 2.429345 16 H 3.630842 4.339682 4.311105 2.430656 2.604242 6 7 8 9 10 6 H 0.000000 7 C 2.820609 0.000000 8 H 3.244890 1.087014 0.000000 9 C 3.355538 1.355576 2.133063 0.000000 10 H 4.072490 2.133061 2.484816 1.087013 0.000000 11 C 3.494617 2.418766 3.416762 1.449136 2.190795 12 C 2.338614 1.449128 2.190790 2.418751 3.416743 13 H 4.310839 3.376232 4.283496 2.171942 2.469961 14 H 3.850042 2.763295 3.835012 2.175578 3.063766 15 H 3.098938 2.175589 3.063782 2.763302 3.835026 16 H 2.563159 2.171942 2.469967 3.376222 4.283482 11 12 13 14 15 11 C 0.000000 12 C 2.766654 0.000000 13 H 1.086086 3.849196 0.000000 14 H 1.091445 2.667483 1.800480 0.000000 15 H 2.667458 1.091441 3.714282 2.141270 0.000000 16 H 3.849194 1.086084 4.928959 3.714302 1.800481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807608 4.0933617 2.5516462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7269079533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.712773481470E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058680015 0.023636182 0.025569557 2 1 -0.001993617 -0.001655884 -0.001604718 3 1 -0.001920070 -0.001638264 -0.000108711 4 6 0.058693553 -0.023590314 0.025576088 5 1 -0.001997428 0.001655353 -0.001605133 6 1 -0.001920555 0.001634611 -0.000107822 7 6 0.002709597 0.007929127 -0.006937096 8 1 0.002349186 -0.001190840 0.003164884 9 6 0.002716631 -0.007924284 -0.006934563 10 1 0.002348528 0.001193606 0.003165350 11 6 -0.061465491 -0.017741269 -0.019819885 12 6 -0.061481037 0.017689950 -0.019825819 13 1 -0.001547009 -0.000937433 -0.001012536 14 1 0.003187462 0.001568275 0.000746588 15 1 0.003189147 -0.001565242 0.000747048 16 1 -0.001548912 0.000936424 -0.001013231 ------------------------------------------------------------------- Cartesian Forces: Max 0.061481037 RMS 0.019695447 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 = 0.000010188 at pt 45 Maximum DWI gradient std dev = 0.002475800 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56764 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370594 0.743816 -0.202356 2 1 0 -2.078094 1.215824 0.477875 3 1 0 -1.383996 1.212733 -1.185757 4 6 0 -1.369883 -0.744977 -0.202501 5 1 0 -2.077010 -1.217815 0.477536 6 1 0 -1.382668 -1.213706 -1.185998 7 6 0 1.244614 -0.675264 -0.297378 8 1 0 1.870007 -1.245786 -0.978218 9 6 0 1.243987 0.676322 -0.297424 10 1 0 1.868839 1.247374 -0.978316 11 6 0 0.230573 1.378299 0.480904 12 6 0 0.231808 -1.378108 0.480943 13 1 0 0.209007 2.461329 0.385095 14 1 0 0.127706 1.075864 1.526417 15 1 0 0.128579 -1.075712 1.526429 16 1 0 0.211183 -2.461156 0.385173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089065 0.000000 3 H 1.089560 1.802624 0.000000 4 C 1.488793 2.192993 2.190804 0.000000 5 H 2.193005 2.433640 3.025620 1.089062 0.000000 6 H 2.190797 3.025675 2.426440 1.089558 1.802630 7 C 2.976932 3.900977 3.356090 2.617146 3.453699 8 H 3.880976 4.875166 4.083617 3.368892 4.207012 9 C 2.617179 3.453748 2.825449 2.976813 3.900941 10 H 3.368919 4.207110 3.259627 3.880808 4.875079 11 C 1.852875 2.314379 2.326371 2.745323 3.473436 12 C 2.745386 3.473347 3.478673 1.852933 2.314378 13 H 2.406261 2.605902 2.562075 3.621955 4.332496 14 H 2.311669 2.446341 3.108032 2.923592 3.349908 15 H 2.923507 3.349628 3.857566 2.311703 2.446424 16 H 3.622023 4.332386 4.302311 2.406325 2.605812 6 7 8 9 10 6 H 0.000000 7 C 2.825274 0.000000 8 H 3.259462 1.086350 0.000000 9 C 3.355754 1.351586 2.133045 0.000000 10 H 4.083179 2.133043 2.493161 1.086349 0.000000 11 C 3.478448 2.418909 3.420907 1.457935 2.197813 12 C 2.326425 1.457926 2.197808 2.418893 3.420887 13 H 4.302051 3.372901 4.284886 2.173307 2.467310 14 H 3.857532 2.764084 3.833911 2.175343 3.055266 15 H 3.108081 2.175354 3.055283 2.764091 3.833925 16 H 2.562240 2.173308 2.467318 3.372891 4.284872 11 12 13 14 15 11 C 0.000000 12 C 2.756407 0.000000 13 H 1.087473 3.840700 0.000000 14 H 1.093228 2.669425 1.796869 0.000000 15 H 2.669400 1.093225 3.717495 2.151576 0.000000 16 H 3.840698 1.087471 4.922486 3.717515 1.796871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991975 4.1389799 2.5690045 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9130645536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.606457343203E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059541970 0.021766491 0.026336139 2 1 -0.001541508 -0.001745548 -0.001487140 3 1 -0.001476084 -0.001735437 0.000143550 4 6 0.059554931 -0.021720286 0.026343666 5 1 -0.001545223 0.001745461 -0.001487496 6 1 -0.001476786 0.001732149 0.000144438 7 6 0.001434216 0.006014559 -0.006255166 8 1 0.002388724 -0.001252769 0.003403754 9 6 0.001439456 -0.006010784 -0.006252813 10 1 0.002387987 0.001255574 0.003404186 11 6 -0.061350767 -0.018426423 -0.021371116 12 6 -0.061368206 0.018375603 -0.021377571 13 1 -0.001773242 -0.000991747 -0.001143705 14 1 0.002779008 0.001520643 0.000371639 15 1 0.002780642 -0.001518014 0.000372029 16 1 -0.001775118 0.000990528 -0.001144394 ------------------------------------------------------------------- Cartesian Forces: Max 0.061368206 RMS 0.019788133 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= -0.0038877251 Current lowest Hessian eigenvalue = 0.0003121790 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967213 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82891 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353630 0.749714 -0.194802 2 1 0 -2.082689 1.209909 0.473220 3 1 0 -1.388252 1.206812 -1.185049 4 6 0 -1.352916 -0.750862 -0.194945 5 1 0 -2.081617 -1.211899 0.472880 6 1 0 -1.386927 -1.207795 -1.185287 7 6 0 1.244849 -0.673756 -0.299058 8 1 0 1.878167 -1.250141 -0.966398 9 6 0 1.244224 0.674815 -0.299104 10 1 0 1.876997 1.251739 -0.966495 11 6 0 0.213238 1.373015 0.474637 12 6 0 0.214468 -1.372838 0.474675 13 1 0 0.202658 2.457934 0.381004 14 1 0 0.136374 1.080857 1.527300 15 1 0 0.137253 -1.080697 1.527313 16 1 0 0.204827 -2.457766 0.381079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090669 0.000000 3 H 1.091204 1.797807 0.000000 4 C 1.500576 2.196278 2.194093 0.000000 5 H 2.196290 2.421808 3.013245 1.090666 0.000000 6 H 2.194086 3.013308 2.414608 1.091202 1.797813 7 C 2.964664 3.900913 3.354809 2.600993 3.457002 8 H 3.878053 4.879829 4.093156 3.359214 4.213417 9 C 2.601026 3.457045 2.828047 2.964547 3.900881 10 H 3.359240 4.213507 3.272864 3.877890 4.879748 11 C 1.814312 2.301714 2.312348 2.722505 3.456609 12 C 2.722564 3.456517 3.460923 1.814369 2.301719 13 H 2.381512 2.605548 2.559067 3.612187 4.323659 14 H 2.301175 2.460078 3.114031 2.922209 3.359765 15 H 2.922125 3.359483 3.862224 2.301210 2.460168 16 H 3.612251 4.323547 4.291829 2.381573 2.605463 6 7 8 9 10 6 H 0.000000 7 C 2.827870 0.000000 8 H 3.272697 1.085658 0.000000 9 C 3.354474 1.348572 2.133688 0.000000 10 H 4.092722 2.133685 2.501880 1.085658 0.000000 11 C 3.460702 2.419111 3.424839 1.465977 2.204465 12 C 2.312397 1.465969 2.204460 2.419094 3.424818 13 H 4.291575 3.369886 4.286332 2.174148 2.464563 14 H 3.862189 2.764592 3.832222 2.174385 3.045978 15 H 3.114077 2.174397 3.045996 2.764599 3.832237 16 H 2.559221 2.174149 2.464573 3.369876 4.286319 11 12 13 14 15 11 C 0.000000 12 C 2.745853 0.000000 13 H 1.089004 3.831935 0.000000 14 H 1.095154 2.671093 1.792967 0.000000 15 H 2.671068 1.095151 3.720244 2.161554 0.000000 16 H 3.831933 1.089001 4.915701 3.720264 1.792969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195781 4.1872620 2.5870056 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1252578248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.501220768948E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058683364 0.019456255 0.026341673 2 1 -0.001068638 -0.001774250 -0.001311823 3 1 -0.001012773 -0.001778735 0.000360810 4 6 0.058695597 -0.019411233 0.026350000 5 1 -0.001072145 0.001774574 -0.001312088 6 1 -0.001013671 0.001775866 0.000361694 7 6 0.000221592 0.004442727 -0.005499061 8 1 0.002360146 -0.001274383 0.003569794 9 6 0.000225478 -0.004439959 -0.005496865 10 1 0.002359364 0.001277151 0.003570186 11 6 -0.059542971 -0.018427473 -0.022234443 12 6 -0.059561902 0.018378665 -0.022241325 13 1 -0.001946415 -0.001005271 -0.001254133 14 1 0.002309826 0.001439535 0.000025040 15 1 0.002311368 -0.001437363 0.000025342 16 1 -0.001948220 0.001003894 -0.001254802 ------------------------------------------------------------------- Cartesian Forces: Max 0.059561902 RMS 0.019354132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660606 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09019 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336549 0.755096 -0.187083 2 1 0 -2.085800 1.203769 0.469075 3 1 0 -1.391060 1.200603 -1.183618 4 6 0 -1.335831 -0.756232 -0.187224 5 1 0 -2.084740 -1.205757 0.468734 6 1 0 -1.389738 -1.201595 -1.183853 7 6 0 1.244751 -0.672613 -0.300569 8 1 0 1.886428 -1.254668 -0.953696 9 6 0 1.244127 0.673672 -0.300614 10 1 0 1.885255 1.256275 -0.953792 11 6 0 0.196042 1.367639 0.467995 12 6 0 0.197265 -1.367476 0.468031 13 1 0 0.195580 2.454438 0.376415 14 1 0 0.143669 1.085718 1.527057 15 1 0 0.144553 -1.085552 1.527070 16 1 0 0.197743 -2.454276 0.376488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092349 0.000000 3 H 1.092945 1.792782 0.000000 4 C 1.511328 2.198814 2.196600 0.000000 5 H 2.198825 2.409526 3.000338 1.092345 0.000000 6 H 2.196593 3.000408 2.402198 1.092943 1.792787 7 C 2.952007 3.899452 3.352046 2.584423 3.458552 8 H 3.874846 4.883317 4.101603 3.349459 4.218516 9 C 2.584455 3.458588 2.828703 2.951892 3.899424 10 H 3.349484 4.218600 3.284838 3.874688 4.883241 11 C 1.775717 2.287718 2.296654 2.699402 3.438653 12 C 2.699458 3.438559 3.441766 1.775771 2.287728 13 H 2.356420 2.603355 2.554063 3.601571 4.313399 14 H 2.288805 2.470585 3.117106 2.918982 3.367003 15 H 2.918898 3.366721 3.864251 2.288840 2.470682 16 H 3.601630 4.313285 4.279762 2.356475 2.603274 6 7 8 9 10 6 H 0.000000 7 C 2.828524 0.000000 8 H 3.284670 1.084949 0.000000 9 C 3.351714 1.346285 2.134845 0.000000 10 H 4.101175 2.134843 2.510943 1.084948 0.000000 11 C 3.441550 2.419320 3.428573 1.473375 2.210729 12 C 2.296697 1.473366 2.210725 2.419302 3.428551 13 H 4.279516 3.367123 4.287847 2.174614 2.461716 14 H 3.864217 2.764837 3.829981 2.172825 3.035922 15 H 3.117149 2.172837 3.035940 2.764844 3.829997 16 H 2.554206 2.174616 2.461728 3.367112 4.287835 11 12 13 14 15 11 C 0.000000 12 C 2.735116 0.000000 13 H 1.090651 3.823013 0.000000 14 H 1.097194 2.672559 1.788873 0.000000 15 H 2.672534 1.097190 3.722652 2.171270 0.000000 16 H 3.823011 1.090648 4.908715 3.722672 1.788875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417852 4.2380605 2.6055777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3621910433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399651045374E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056209639 0.016860789 0.025611121 2 1 -0.000621546 -0.001748282 -0.001099183 3 1 -0.000577346 -0.001774873 0.000526221 4 6 0.056221061 -0.016818356 0.025620015 5 1 -0.000624760 0.001748944 -0.001099340 6 1 -0.000578406 0.001772431 0.000527100 7 6 -0.000853882 0.003218787 -0.004721991 8 1 0.002277901 -0.001259052 0.003665758 9 6 -0.000850916 -0.003216906 -0.004719934 10 1 0.002277117 0.001261725 0.003666106 11 6 -0.056204494 -0.017741527 -0.022375745 12 6 -0.056224423 0.017696083 -0.022382948 13 1 -0.002054946 -0.000975735 -0.001341721 14 1 0.001830113 0.001343262 -0.000266650 15 1 0.001831529 -0.001341550 -0.000266446 16 1 -0.002056642 0.000974262 -0.001342362 ------------------------------------------------------------------- Cartesian Forces: Max 0.056224423 RMS 0.018426599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488918 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35148 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319396 0.759975 -0.179211 2 1 0 -2.087518 1.197418 0.465495 3 1 0 -1.392516 1.194083 -1.181568 4 6 0 -1.318674 -0.761097 -0.179349 5 1 0 -2.086469 -1.199404 0.465154 6 1 0 -1.391198 -1.195084 -1.181800 7 6 0 1.244334 -0.671736 -0.301930 8 1 0 1.894839 -1.259370 -0.939958 9 6 0 1.243710 0.672796 -0.301974 10 1 0 1.893662 1.260987 -0.940052 11 6 0 0.179020 1.362241 0.460998 12 6 0 0.180237 -1.362092 0.461031 13 1 0 0.187775 2.450906 0.371247 14 1 0 0.149669 1.090531 1.525808 15 1 0 0.150558 -1.090359 1.525823 16 1 0 0.189932 -2.450749 0.371318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094082 0.000000 3 H 1.094768 1.787696 0.000000 4 C 1.521072 2.200619 2.198323 0.000000 5 H 2.200630 2.396822 2.986979 1.094078 0.000000 6 H 2.198316 2.987057 2.389167 1.094766 1.787702 7 C 2.938974 3.896654 3.347838 2.567493 3.458482 8 H 3.871407 4.885721 4.109077 3.339681 4.222410 9 C 2.567525 3.458514 2.827563 2.938861 3.896629 10 H 3.339706 4.222487 3.295721 3.871253 4.885650 11 C 1.737194 2.272527 2.279479 2.676135 3.419720 12 C 2.676187 3.419623 3.421362 1.737244 2.272541 13 H 2.331055 2.599437 2.547187 3.590196 4.301833 14 H 2.274755 2.478042 3.117523 2.914124 3.371810 15 H 2.914041 3.371528 3.863899 2.274789 2.478144 16 H 3.590250 4.301717 4.266192 2.331105 2.599360 6 7 8 9 10 6 H 0.000000 7 C 2.827383 0.000000 8 H 3.295552 1.084228 0.000000 9 C 3.347508 1.344532 2.136413 0.000000 10 H 4.108654 2.136410 2.520358 1.084228 0.000000 11 C 3.421152 2.419508 3.432136 1.480212 2.216572 12 C 2.279516 1.480203 2.216569 2.419488 3.432114 13 H 4.265953 3.364577 4.289461 2.174833 2.458752 14 H 3.863865 2.764869 3.827225 2.170764 3.025068 15 H 3.117563 2.170776 3.025087 2.764876 3.827242 16 H 2.547321 2.174836 2.458767 3.364566 4.289449 11 12 13 14 15 11 C 0.000000 12 C 2.724333 0.000000 13 H 1.092393 3.814062 0.000000 14 H 1.099322 2.673957 1.784680 0.000000 15 H 2.673931 1.099319 3.724914 2.180890 0.000000 16 H 3.814060 1.092390 4.901655 3.724934 1.784683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656761 4.2912354 2.6246328 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6224127138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304267289829E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052111446 0.014040071 0.024127557 2 1 -0.000232045 -0.001672094 -0.000865005 3 1 -0.000202944 -0.001727997 0.000630640 4 6 0.052121910 -0.014001590 0.024136731 5 1 -0.000234900 0.001672996 -0.000865042 6 1 -0.000204123 0.001725954 0.000631507 7 6 -0.001745157 0.002290114 -0.003944060 8 1 0.002151609 -0.001207782 0.003688636 9 6 -0.001742729 -0.002288961 -0.003942130 10 1 0.002150864 0.001210307 0.003688940 11 6 -0.051362401 -0.016345640 -0.021747036 12 6 -0.051382685 0.016304845 -0.021754402 13 1 -0.002089307 -0.000900917 -0.001404708 14 1 0.001375022 0.001245603 -0.000488210 15 1 0.001376290 -0.001244321 -0.000488107 16 1 -0.002090850 0.000899413 -0.001405311 ------------------------------------------------------------------- Cartesian Forces: Max 0.052121910 RMS 0.016999047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431176 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61277 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302216 0.764334 -0.171191 2 1 0 -2.087946 1.190835 0.462537 3 1 0 -1.392737 1.187181 -1.179000 4 6 0 -1.301491 -0.765444 -0.171326 5 1 0 -2.086909 -1.192818 0.462196 6 1 0 -1.391424 -1.188190 -1.179228 7 6 0 1.243600 -0.671053 -0.303157 8 1 0 1.903515 -1.264272 -0.924912 9 6 0 1.242977 0.672114 -0.303201 10 1 0 1.902336 1.265900 -0.925005 11 6 0 0.162216 1.356907 0.453649 12 6 0 0.163427 -1.356771 0.453680 13 1 0 0.179207 2.447416 0.365348 14 1 0 0.154491 1.095448 1.523661 15 1 0 0.155384 -1.095271 1.523676 16 1 0 0.181358 -2.447265 0.365417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095850 0.000000 3 H 1.096664 1.782688 0.000000 4 C 1.529778 2.201664 2.199200 0.000000 5 H 2.201673 2.383653 2.973179 1.095847 0.000000 6 H 2.199192 2.973264 2.375371 1.096663 1.782693 7 C 2.925565 3.892572 3.342216 2.550250 3.456920 8 H 3.867823 4.887160 4.115758 3.329983 4.225241 9 C 2.550282 3.456946 2.824767 2.925454 3.892550 10 H 3.330009 4.225312 3.305785 3.867674 4.887095 11 C 1.698861 2.256300 2.261024 2.652811 3.399961 12 C 2.652858 3.399861 3.399850 1.698906 2.256316 13 H 2.305483 2.593920 2.538545 3.578122 4.289051 14 H 2.259238 2.482661 3.115559 2.907883 3.374425 15 H 2.907801 3.374142 3.861441 2.259270 2.482767 16 H 3.578171 4.288933 4.251140 2.305527 2.593846 6 7 8 9 10 6 H 0.000000 7 C 2.824585 0.000000 8 H 3.305615 1.083502 0.000000 9 C 3.341889 1.343167 2.138324 0.000000 10 H 4.115342 2.138321 2.530173 1.083502 0.000000 11 C 3.399647 2.419663 3.435569 1.486542 2.221933 12 C 2.261055 1.486535 2.221932 2.419643 3.435546 13 H 4.250909 3.362244 4.291229 2.174917 2.455640 14 H 3.861407 2.764770 3.823987 2.168281 3.013301 15 H 3.115596 2.168293 3.013321 2.764776 3.824004 16 H 2.538669 2.174920 2.455656 3.362233 4.291217 11 12 13 14 15 11 C 0.000000 12 C 2.713678 0.000000 13 H 1.094210 3.805245 0.000000 14 H 1.101520 2.675503 1.780482 0.000000 15 H 2.675478 1.101516 3.727321 2.190720 0.000000 16 H 3.805243 1.094207 4.894681 3.727341 1.780484 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910963 4.3466735 2.6440642 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9044747662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.217698555179E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 0.046297421 0.011006580 0.021844453 2 1 0.000077101 -0.001546935 -0.000621346 3 1 0.000086127 -0.001638146 0.000669307 4 6 0.046306616 -0.010973423 0.021853532 5 1 0.000074651 0.001547962 -0.000621263 6 1 0.000084873 0.001636455 0.000670151 7 6 -0.002411203 0.001590260 -0.003165686 8 1 0.001986608 -0.001118142 0.003628753 9 6 -0.002409004 -0.001589643 -0.003163870 10 1 0.001985953 0.001120470 0.003629011 11 6 -0.044959562 -0.014197149 -0.020286023 12 6 -0.044979323 0.014162270 -0.020293303 13 1 -0.002039844 -0.000778269 -0.001441098 14 1 0.000969832 0.001157184 -0.000630487 15 1 0.000970942 -0.001156277 -0.000630479 16 1 -0.002041188 0.000776804 -0.001441653 ------------------------------------------------------------------- Cartesian Forces: Max 0.046306616 RMS 0.015040483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509187 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87406 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285068 0.768115 -0.163012 2 1 0 -2.087183 1.183953 0.460283 3 1 0 -1.391851 1.179752 -1.176002 4 6 0 -1.284339 -0.769213 -0.163144 5 1 0 -2.086156 -1.185930 0.459942 6 1 0 -1.390544 -1.180768 -1.176225 7 6 0 1.242536 -0.670511 -0.304257 8 1 0 1.912691 -1.269425 -0.908080 9 6 0 1.241914 0.671572 -0.304300 10 1 0 1.911509 1.271063 -0.908172 11 6 0 0.145700 1.351765 0.445924 12 6 0 0.146902 -1.351642 0.445952 13 1 0 0.169772 2.444084 0.358428 14 1 0 0.158280 1.100750 1.520692 15 1 0 0.159178 -1.100569 1.520707 16 1 0 0.171917 -2.443940 0.358494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097637 0.000000 3 H 1.098633 1.777900 0.000000 4 C 1.537328 2.201835 2.199069 0.000000 5 H 2.201842 2.369884 2.958856 1.097634 0.000000 6 H 2.199062 2.958948 2.360521 1.098632 1.777905 7 C 2.911765 3.887234 3.335177 2.532737 3.453962 8 H 3.864241 4.887789 4.121924 3.320565 4.227203 9 C 2.532769 3.453985 2.820431 2.911656 3.887214 10 H 3.320591 4.227269 3.315458 3.864097 4.887728 11 C 1.660887 2.239226 2.241494 2.629548 3.379538 12 C 2.629590 3.379435 3.377344 1.660925 2.239243 13 H 2.279766 2.586919 2.528177 3.565355 4.275105 14 H 2.242490 2.484652 3.111480 2.900554 3.375143 15 H 2.900472 3.374860 3.857175 2.242519 2.484761 16 H 3.565399 4.274986 4.234524 2.279803 2.586847 6 7 8 9 10 6 H 0.000000 7 C 2.820249 0.000000 8 H 3.315287 1.082778 0.000000 9 C 3.334854 1.342082 2.140551 0.000000 10 H 4.121515 2.140548 2.540488 1.082778 0.000000 11 C 3.377150 2.419798 3.438928 1.492376 2.226696 12 C 2.241517 1.492369 2.226696 2.419777 3.438905 13 H 4.234301 3.360160 4.293246 2.174971 2.452326 14 H 3.857142 2.764673 3.820291 2.165423 3.000367 15 H 3.111513 2.165435 3.000388 2.764679 3.820309 16 H 2.528291 2.174974 2.452344 3.360149 4.293235 11 12 13 14 15 11 C 0.000000 12 C 2.703407 0.000000 13 H 1.096082 3.796803 0.000000 14 H 1.103764 2.677577 1.776383 0.000000 15 H 2.677552 1.103760 3.730358 2.201320 0.000000 16 H 3.796802 1.096079 4.888024 3.730377 1.776385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178666 4.4042924 2.6637215 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2068481757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.142782605451E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 0.038625376 0.007766303 0.018698033 2 1 0.000288038 -0.001369219 -0.000377771 3 1 0.000269855 -0.001499283 0.000640241 4 6 0.038632727 -0.007739838 0.018706506 5 1 0.000286030 0.001370245 -0.000377575 6 1 0.000268576 0.001497883 0.000641039 7 6 -0.002799631 0.001056373 -0.002372315 8 1 0.001783539 -0.000982483 0.003466628 9 6 -0.002797415 -0.001056063 -0.002370611 10 1 0.001783029 0.000984563 0.003466844 11 6 -0.036900649 -0.011240738 -0.017921377 12 6 -0.036918657 0.011213004 -0.017928185 13 1 -0.001894050 -0.000605098 -0.001447900 14 1 0.000633708 0.001086718 -0.000687547 15 1 0.000634663 -0.001086112 -0.000687618 16 1 -0.001895140 0.000603747 -0.001448392 ------------------------------------------------------------------- Cartesian Forces: Max 0.038632727 RMS 0.012509040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001813984 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13534 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268064 0.771165 -0.154638 2 1 0 -2.085306 1.176639 0.458905 3 1 0 -1.390023 1.171530 -1.172641 4 6 0 -1.267332 -0.772251 -0.154765 5 1 0 -2.084290 -1.178611 0.458566 6 1 0 -1.388724 -1.172553 -1.172860 7 6 0 1.241101 -0.670070 -0.305213 8 1 0 1.922842 -1.274902 -0.888562 9 6 0 1.240480 0.671131 -0.305255 10 1 0 1.921657 1.276551 -0.888652 11 6 0 0.129606 1.347059 0.437733 12 6 0 0.130800 -1.346947 0.437757 13 1 0 0.159245 2.441119 0.349877 14 1 0 0.161239 1.107005 1.516927 15 1 0 0.162142 -1.106822 1.516941 16 1 0 0.161385 -2.440982 0.349940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099422 0.000000 3 H 1.100680 1.773524 0.000000 4 C 1.543416 2.200874 2.197592 0.000000 5 H 2.200879 2.355250 2.943808 1.099420 0.000000 6 H 2.197584 2.943907 2.344084 1.100679 1.773528 7 C 2.897540 3.880618 3.326670 2.515017 3.449666 8 H 3.860947 4.887839 4.128051 3.311846 4.228609 9 C 2.515051 3.449686 2.814659 2.897434 3.880601 10 H 3.311874 4.228670 3.325493 3.860808 4.887784 11 C 1.623588 2.221559 2.221123 2.606524 3.358687 12 C 2.606559 3.358580 3.353955 1.623617 2.221575 13 H 2.253995 2.578528 2.515979 3.551836 4.260013 14 H 2.224820 2.484195 3.105536 2.892573 3.374399 15 H 2.892490 3.374116 3.851487 2.224845 2.484305 16 H 3.551874 4.259891 4.216084 2.254023 2.578456 6 7 8 9 10 6 H 0.000000 7 C 2.814476 0.000000 8 H 3.325322 1.082076 0.000000 9 C 3.326353 1.341202 2.143107 0.000000 10 H 4.127652 2.143104 2.551453 1.082076 0.000000 11 C 3.353771 2.419958 3.442300 1.497648 2.230632 12 C 2.221138 1.497643 2.230633 2.419937 3.442277 13 H 4.215870 3.358430 4.295673 2.175114 2.448727 14 H 3.851458 2.764832 3.816163 2.162197 2.985738 15 H 3.105565 2.162209 2.985759 2.764838 3.816181 16 H 2.516082 2.175118 2.448746 3.358418 4.295663 11 12 13 14 15 11 C 0.000000 12 C 2.694006 0.000000 13 H 1.097982 3.789192 0.000000 14 H 1.106023 2.680936 1.772532 0.000000 15 H 2.680910 1.106020 3.734961 2.213828 0.000000 16 H 3.789191 1.097980 4.882101 3.734980 1.772533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456956 4.4640003 2.6833154 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5271724117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.825608521512E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028958734 0.004380617 0.014630858 2 1 0.000384940 -0.001127973 -0.000143324 3 1 0.000327707 -0.001295551 0.000544694 4 6 0.028963340 -0.004362141 0.014638035 5 1 0.000383398 0.001128862 -0.000143035 6 1 0.000326462 0.001294379 0.000545405 7 6 -0.002822644 0.000633653 -0.001531553 8 1 0.001535142 -0.000783972 0.003165135 9 6 -0.002820246 -0.000633355 -0.001529962 10 1 0.001534844 0.000785745 0.003165320 11 6 -0.027128536 -0.007432958 -0.014592261 12 6 -0.027143086 0.007413460 -0.014598018 13 1 -0.001632347 -0.000380164 -0.001419567 14 1 0.000382292 0.001042037 -0.000655815 15 1 0.000383115 -0.001041647 -0.000655935 16 1 -0.001633114 0.000379006 -0.001419975 ------------------------------------------------------------------- Cartesian Forces: Max 0.028963340 RMS 0.009376829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626887 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39657 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251538 0.773119 -0.145980 2 1 0 -2.082367 1.168681 0.458859 3 1 0 -1.387592 1.162014 -1.168943 4 6 0 -1.250804 -0.774196 -0.146103 5 1 0 -2.081362 -1.170647 0.458523 6 1 0 -1.386302 -1.163047 -1.169157 7 6 0 1.239219 -0.669710 -0.305918 8 1 0 1.935075 -1.280751 -0.864450 9 6 0 1.238600 0.670771 -0.305959 10 1 0 1.933889 1.282415 -0.864539 11 6 0 0.114292 1.343391 0.428822 12 6 0 0.115478 -1.343290 0.428843 13 1 0 0.147164 2.439023 0.338156 14 1 0 0.163723 1.115657 1.512275 15 1 0 0.164633 -1.115471 1.512288 16 1 0 0.149299 -2.438895 0.338216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101171 0.000000 3 H 1.102816 1.769886 0.000000 4 C 1.547315 2.198238 2.194043 0.000000 5 H 2.198240 2.339329 2.927674 1.101169 0.000000 6 H 2.194035 2.927780 2.325062 1.102816 1.769889 7 C 2.882916 3.872661 3.316650 2.497333 3.444062 8 H 3.858637 4.887812 4.135207 3.304912 4.230147 9 C 2.497370 3.444080 2.807659 2.882814 3.872648 10 H 3.304943 4.230204 3.337573 3.858506 4.887765 11 C 1.587796 2.203800 2.200319 2.584221 3.337988 12 C 2.584248 3.337877 3.329968 1.587815 2.203812 13 H 2.228450 2.568881 2.501515 3.537457 4.243882 14 H 2.206831 2.481414 3.098008 2.884900 3.373127 15 H 2.884816 3.372843 3.845171 2.206850 2.481523 16 H 3.537488 4.243759 4.195249 2.228469 2.568808 6 7 8 9 10 6 H 0.000000 7 C 2.807477 0.000000 8 H 3.337401 1.081455 0.000000 9 C 3.316340 1.340481 2.146026 0.000000 10 H 4.134821 2.146023 2.563166 1.081456 0.000000 11 C 3.329797 2.420306 3.445856 1.502128 2.233257 12 C 2.200326 1.502125 2.233260 2.420285 3.445835 13 H 4.195047 3.357326 4.298791 2.175507 2.444709 14 H 3.845145 2.765873 3.811730 2.158531 2.968255 15 H 3.098033 2.158543 2.968276 2.765879 3.811749 16 H 2.501606 2.175511 2.444729 3.357315 4.298782 11 12 13 14 15 11 C 0.000000 12 C 2.686681 0.000000 13 H 1.099869 3.783533 0.000000 14 H 1.108231 2.687485 1.769216 0.000000 15 H 2.687459 1.108228 3.743437 2.231129 0.000000 16 H 3.783533 1.099867 4.877919 3.743456 1.769217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737292 4.5253626 2.7019975 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8581722571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.400094643899E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017359956 0.001128137 0.009672904 2 1 0.000353115 -0.000800814 0.000069462 3 1 0.000232332 -0.000993282 0.000392537 4 6 0.017360752 -0.001118627 0.009677909 5 1 0.000352060 0.000801435 0.000069810 6 1 0.000231198 0.000992292 0.000393091 7 6 -0.002304963 0.000274964 -0.000579349 8 1 0.001213851 -0.000487251 0.002650157 9 6 -0.002302342 -0.000274282 -0.000577883 10 1 0.001213855 0.000488631 0.002650336 11 6 -0.015857281 -0.002840208 -0.010325616 12 6 -0.015866167 0.002829605 -0.010329530 13 1 -0.001220972 -0.000111432 -0.001343720 14 1 0.000227596 0.001029636 -0.000537989 15 1 0.000228341 -0.001029364 -0.000538111 16 1 -0.001221330 0.000110559 -0.001344007 ------------------------------------------------------------------- Cartesian Forces: Max 0.017360752 RMS 0.005714291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005018179 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65751 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237177 0.773108 -0.136927 2 1 0 -2.078493 1.160112 0.461786 3 1 0 -1.386216 1.150531 -1.164719 4 6 0 -1.236444 -0.774179 -0.137046 5 1 0 -2.077500 -1.162072 0.461456 6 1 0 -1.384942 -1.151577 -1.164926 7 6 0 1.236976 -0.669438 -0.305735 8 1 0 1.952441 -1.286328 -0.831550 9 6 0 1.236361 0.670501 -0.305775 10 1 0 1.951257 1.288011 -0.831636 11 6 0 0.101220 1.342958 0.418401 12 6 0 0.102399 -1.342866 0.418418 13 1 0 0.132994 2.439561 0.318172 14 1 0 0.166671 1.131774 1.506302 15 1 0 0.167592 -1.131584 1.506314 16 1 0 0.135127 -2.439443 0.318229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102744 0.000000 3 H 1.104996 1.767727 0.000000 4 C 1.547287 2.192972 2.187019 0.000000 5 H 2.192973 2.322185 2.910404 1.102742 0.000000 6 H 2.187014 2.910518 2.302108 1.104997 1.767729 7 C 2.868949 3.863765 3.306248 2.481377 3.437590 8 H 3.859720 4.889399 4.146796 3.303578 4.234115 9 C 2.481416 3.437604 2.801093 2.868855 3.863760 10 H 3.303612 4.234169 3.356870 3.859602 4.889364 11 C 1.557056 2.187799 2.180771 2.565177 3.320219 12 C 2.565193 3.320101 3.307465 1.557064 2.187807 13 H 2.204892 2.558962 2.483659 3.522883 4.228306 14 H 2.190806 2.476404 3.089687 2.881315 3.374868 15 H 2.881227 3.374583 3.841456 2.190819 2.476509 16 H 3.522906 4.228182 4.171514 2.204901 2.558888 6 7 8 9 10 6 H 0.000000 7 C 2.800914 0.000000 8 H 3.356698 1.081169 0.000000 9 C 3.305954 1.339939 2.149044 0.000000 10 H 4.146432 2.149041 2.574340 1.081169 0.000000 11 C 3.307311 2.421581 3.450007 1.505049 2.233439 12 C 2.180769 1.505047 2.233444 2.421563 3.449989 13 H 4.171328 3.357664 4.302848 2.176305 2.440124 14 H 3.841439 2.770090 3.808116 2.154213 2.945355 15 H 3.089706 2.154225 2.945376 2.770097 3.808138 16 H 2.483738 2.176308 2.440142 3.357654 4.302840 11 12 13 14 15 11 C 0.000000 12 C 2.685824 0.000000 13 H 1.101632 3.783878 0.000000 14 H 1.110141 2.703972 1.767228 0.000000 15 H 2.703945 1.110139 3.763768 2.263358 0.000000 16 H 3.783879 1.101631 4.879004 3.763788 1.767228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972933 4.5842526 2.7156310 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1566485447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165526302666E-02 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005254963 -0.000924387 0.004419778 2 1 0.000194177 -0.000368006 0.000235140 3 1 -0.000045313 -0.000540581 0.000228406 4 6 0.005252005 0.000925396 0.004421954 5 1 0.000193617 0.000368286 0.000235479 6 1 -0.000046197 0.000539775 0.000228709 7 6 -0.000901019 -0.000045398 0.000585878 8 1 0.000731261 -0.000037004 0.001785168 9 6 -0.000898456 0.000046995 0.000587189 10 1 0.000731645 0.000037823 0.001785400 11 6 -0.004767662 0.001784070 -0.005693630 12 6 -0.004769143 -0.001786728 -0.005695047 13 1 -0.000623285 0.000132023 -0.001187339 14 1 0.000157914 0.001036417 -0.000374786 15 1 0.000158677 -0.001036180 -0.000374849 16 1 -0.000623185 -0.000132501 -0.001187452 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695047 RMS 0.002187642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014492108 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91543 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232409 0.771363 -0.128966 2 1 0 -2.075045 1.154527 0.471816 3 1 0 -1.393700 1.141004 -1.159221 4 6 0 -1.231685 -0.772436 -0.129080 5 1 0 -2.074065 -1.156481 0.471496 6 1 0 -1.392448 -1.142074 -1.159420 7 6 0 1.236735 -0.669307 -0.301978 8 1 0 1.975236 -1.286596 -0.794989 9 6 0 1.236127 0.670375 -0.302013 10 1 0 1.974065 1.288304 -0.795067 11 6 0 0.095697 1.351038 0.406034 12 6 0 0.096879 -1.350948 0.406049 13 1 0 0.121924 2.446564 0.281371 14 1 0 0.170824 1.165472 1.498692 15 1 0 0.171772 -1.165274 1.498703 16 1 0 0.124066 -2.446454 0.281427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103535 0.000000 3 H 1.106379 1.767680 0.000000 4 C 1.543799 2.187583 2.179149 0.000000 5 H 2.187584 2.311008 2.898374 1.103534 0.000000 6 H 2.179148 2.898490 2.283078 1.106380 1.767681 7 C 2.863937 3.859147 3.306249 2.476616 3.434676 8 H 3.868820 4.895779 4.168409 3.315439 4.244732 9 C 2.476653 3.434687 2.805759 2.863861 3.859156 10 H 3.315478 4.244782 3.390596 3.868723 4.895764 11 C 1.544705 2.180612 2.170815 2.560749 3.316596 12 C 2.560752 3.316471 3.298745 1.544707 2.180618 13 H 2.192919 2.555837 2.465138 3.516061 4.223795 14 H 2.184870 2.469519 3.084288 2.893469 3.389118 15 H 2.893370 3.388829 3.851516 2.184878 2.469618 16 H 3.516076 4.223671 4.153184 2.192923 2.555765 6 7 8 9 10 6 H 0.000000 7 C 2.805587 0.000000 8 H 3.390427 1.081429 0.000000 9 C 3.305982 1.339682 2.149195 0.000000 10 H 4.168081 2.149193 2.574900 1.081430 0.000000 11 C 3.298610 2.425911 3.454307 1.505062 2.230435 12 C 2.170810 1.505061 2.230439 2.425899 3.454296 13 H 4.153013 3.360320 4.304625 2.176380 2.435305 14 H 3.851512 2.782982 3.811759 2.150007 2.920290 15 H 3.084306 2.150019 2.920312 2.782991 3.811782 16 H 2.465211 2.176384 2.435318 3.360313 4.304620 11 12 13 14 15 11 C 0.000000 12 C 2.701987 0.000000 13 H 1.102907 3.799640 0.000000 14 H 1.110847 2.744395 1.767897 0.000000 15 H 2.744366 1.110845 3.811792 2.330746 0.000000 16 H 3.799642 1.102907 4.893018 3.811814 1.767897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963024 4.6135309 2.7083862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2166288080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.588107469042E-03 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-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 -0.000129758 -0.000307191 0.001843994 2 1 0.000076075 -0.000070234 0.000304465 3 1 -0.000301988 -0.000149912 0.000178055 4 6 -0.000132179 0.000305341 0.001844893 5 1 0.000075855 0.000070362 0.000304735 6 1 -0.000302507 0.000149316 0.000178200 7 6 0.000621668 -0.000145827 0.001531358 8 1 0.000259860 0.000240024 0.000835535 9 6 0.000623412 0.000147931 0.001532499 10 1 0.000260296 -0.000239764 0.000835853 11 6 -0.000440195 0.003136763 -0.003417147 12 6 -0.000438281 -0.003136801 -0.003417446 13 1 -0.000154892 0.000054928 -0.000940403 14 1 0.000068285 0.000932702 -0.000337105 15 1 0.000069080 -0.000932536 -0.000337097 16 1 -0.000154731 -0.000055101 -0.000940389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417446 RMS 0.001135619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029659210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16580 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234218 0.770857 -0.122829 2 1 0 -2.072021 1.152378 0.486400 3 1 0 -1.409462 1.137053 -1.152483 4 6 0 -1.233500 -0.771937 -0.122940 5 1 0 -2.071049 -1.154327 0.486093 6 1 0 -1.408228 -1.138149 -1.152677 7 6 0 1.239547 -0.669187 -0.295373 8 1 0 1.992796 -1.282642 -0.770895 9 6 0 1.238944 0.670261 -0.295404 10 1 0 1.991639 1.284370 -0.770962 11 6 0 0.094473 1.361836 0.393591 12 6 0 0.095662 -1.361746 0.393606 13 1 0 0.117543 2.454533 0.240693 14 1 0 0.172955 1.203845 1.490326 15 1 0 0.173936 -1.203641 1.490337 16 1 0 0.119697 -2.454427 0.240751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103918 0.000000 3 H 1.106796 1.767812 0.000000 4 C 1.542795 2.185728 2.176044 0.000000 5 H 2.185729 2.306706 2.893623 1.103917 0.000000 6 H 2.176045 2.893737 2.275203 1.106797 1.767813 7 C 2.867579 3.859502 3.318793 2.481180 3.436001 8 H 3.879493 4.902332 4.192361 3.330113 4.255740 9 C 2.481216 3.436008 2.822505 2.867518 3.859523 10 H 3.330154 4.255787 3.425602 3.879414 4.902333 11 C 1.543167 2.178574 2.168569 2.565795 3.321012 12 C 2.565790 3.320886 3.301482 1.543167 2.178581 13 H 2.189559 2.559330 2.451211 3.516768 4.227768 14 H 2.184006 2.459763 3.081062 2.912809 3.406613 15 H 2.912704 3.406324 3.869173 2.184012 2.459857 16 H 3.516779 4.227649 4.144654 2.189562 2.559262 6 7 8 9 10 6 H 0.000000 7 C 2.822342 0.000000 8 H 3.425435 1.081588 0.000000 9 C 3.318552 1.339448 2.146676 0.000000 10 H 4.192064 2.146674 2.567012 1.081589 0.000000 11 C 3.301361 2.431238 3.457300 1.504262 2.227426 12 C 2.168564 1.504262 2.227429 2.431230 3.457293 13 H 4.144493 3.362125 4.301902 2.174526 2.430013 14 H 3.869178 2.799033 3.821984 2.147062 2.903019 15 H 3.081080 2.147074 2.903044 2.799039 3.822004 16 H 2.451282 2.174529 2.430023 3.362121 4.301899 11 12 13 14 15 11 C 0.000000 12 C 2.723582 0.000000 13 H 1.103583 3.819403 0.000000 14 H 1.110831 2.791241 1.768862 0.000000 15 H 2.791207 1.110830 3.866138 2.407486 0.000000 16 H 3.819406 1.103583 4.908960 3.866165 1.768862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809491 4.6165067 2.6887236 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095361855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.137840252535E-03 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515717 0.000001329 0.001322058 2 1 0.000087345 -0.000042539 0.000275700 3 1 -0.000315568 -0.000065007 0.000180665 4 6 -0.000516967 -0.000002651 0.001322854 5 1 0.000087244 0.000042691 0.000275922 6 1 -0.000315896 0.000064546 0.000180804 7 6 0.000771317 -0.000062744 0.001577580 8 1 0.000217376 0.000129561 0.000456986 9 6 0.000772309 0.000064232 0.001578588 10 1 0.000217606 -0.000129361 0.000457241 11 6 -0.000193509 0.002407579 -0.002750443 12 6 -0.000191692 -0.002407607 -0.002750702 13 1 -0.000065685 -0.000061859 -0.000736856 14 1 0.000013401 0.000741744 -0.000326793 15 1 0.000014103 -0.000741659 -0.000326763 16 1 -0.000065669 0.000061745 -0.000736841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750702 RMS 0.000917607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025168653 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42643 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236970 0.770660 -0.116800 2 1 0 -2.068328 1.150338 0.503010 3 1 0 -1.428104 1.134467 -1.144711 4 6 0 -1.236258 -0.771745 -0.116907 5 1 0 -2.067363 -1.152280 0.502716 6 1 0 -1.426887 -1.135588 -1.144900 7 6 0 1.243367 -0.669032 -0.287930 8 1 0 2.009029 -1.278745 -0.749365 9 6 0 1.242768 0.670112 -0.287956 10 1 0 2.007884 1.280490 -0.749421 11 6 0 0.093482 1.372102 0.380547 12 6 0 0.094679 -1.372012 0.380560 13 1 0 0.114275 2.461036 0.199095 14 1 0 0.173969 1.242381 1.480863 15 1 0 0.174987 -1.242173 1.480874 16 1 0 0.116438 -2.460934 0.199154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104299 0.000000 3 H 1.107018 1.767801 0.000000 4 C 1.542405 2.184271 2.174127 0.000000 5 H 2.184273 2.302618 2.889961 1.104298 0.000000 6 H 2.174130 2.890071 2.270055 1.107019 1.767802 7 C 2.872990 3.860443 3.335182 2.487638 3.437962 8 H 3.890593 4.908537 4.218267 3.344987 4.266224 9 C 2.487671 3.437965 2.843099 2.872940 3.860472 10 H 3.345028 4.266266 3.461732 3.890527 4.908549 11 C 1.542463 2.176603 2.167512 2.571332 3.325158 12 C 2.571323 3.325034 3.305716 1.542462 2.176610 13 H 2.187013 2.563991 2.438141 3.517765 4.231758 14 H 2.183071 2.447972 3.077649 2.932288 3.422680 15 H 2.932180 3.422395 3.887417 2.183075 2.448062 16 H 3.517775 4.231645 4.137450 2.187017 2.563925 6 7 8 9 10 6 H 0.000000 7 C 2.842944 0.000000 8 H 3.461569 1.082086 0.000000 9 C 3.334961 1.339144 2.144318 0.000000 10 H 4.217996 2.144317 2.559236 1.082087 0.000000 11 C 3.305604 2.436252 3.460204 1.503511 2.224894 12 C 2.167507 1.503511 2.224897 2.436246 3.460199 13 H 4.137295 3.362940 4.298329 2.172124 2.424690 14 H 3.887429 2.815269 3.833724 2.144422 2.887709 15 H 3.077669 2.144433 2.887735 2.815271 3.833739 16 H 2.438211 2.172127 2.424698 3.362938 4.298327 11 12 13 14 15 11 C 0.000000 12 C 2.744115 0.000000 13 H 1.104144 3.837391 0.000000 14 H 1.110856 2.837606 1.769636 0.000000 15 H 2.837568 1.110854 3.919234 2.484554 0.000000 16 H 3.837395 1.104143 4.921970 3.919264 1.769636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664698 4.6144478 2.6679580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858215511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = -0.715388339302E-03 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455008 0.000026905 0.001008598 2 1 0.000091143 -0.000038100 0.000213768 3 1 -0.000255858 -0.000046525 0.000171293 4 6 -0.000455705 -0.000027703 0.001009267 5 1 0.000091110 0.000038258 0.000213936 6 1 -0.000256088 0.000046191 0.000171428 7 6 0.000645118 -0.000059597 0.001279848 8 1 0.000156222 0.000088376 0.000344679 9 6 0.000645604 0.000060568 0.001280614 10 1 0.000156348 -0.000088240 0.000344862 11 6 -0.000136883 0.001726322 -0.002148689 12 6 -0.000135424 -0.001726399 -0.002148903 13 1 -0.000045176 -0.000124164 -0.000555394 14 1 -0.000000358 0.000566521 -0.000314968 15 1 0.000000210 -0.000566486 -0.000314938 16 1 -0.000045254 0.000124072 -0.000555401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148903 RMS 0.000705661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033006608 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68771 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239915 0.770460 -0.110743 2 1 0 -2.064177 1.148297 0.520226 3 1 0 -1.447500 1.132223 -1.136364 4 6 0 -1.239206 -0.771549 -0.110845 5 1 0 -2.063216 -1.150231 0.519946 6 1 0 -1.446297 -1.133369 -1.136547 7 6 0 1.247437 -0.668868 -0.280306 8 1 0 2.024931 -1.275183 -0.727471 9 6 0 1.246840 0.669954 -0.280328 10 1 0 2.023794 1.276945 -0.727517 11 6 0 0.092495 1.381698 0.367243 12 6 0 0.093701 -1.381610 0.367255 13 1 0 0.111166 2.466102 0.157460 14 1 0 0.174722 1.280455 1.470484 15 1 0 0.175777 -1.280244 1.470495 16 1 0 0.113336 -2.466004 0.157519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.107187 1.767721 0.000000 4 C 1.542009 2.182805 2.172423 0.000000 5 H 2.182806 2.298528 2.886531 1.104667 0.000000 6 H 2.172426 2.886638 2.265592 1.107188 1.767722 7 C 2.878773 3.861311 3.352528 2.494525 3.439845 8 H 3.901823 4.914347 4.245064 3.359831 4.276050 9 C 2.494557 3.439845 2.864605 2.878729 3.861344 10 H 3.359871 4.276087 3.498283 3.901767 4.914366 11 C 1.541882 2.174652 2.166716 2.576523 3.328824 12 C 2.576512 3.328703 3.309913 1.541880 2.174658 13 H 2.184617 2.569109 2.425418 3.518220 4.235232 14 H 2.182102 2.435800 3.073960 2.951358 3.438040 15 H 2.951251 3.437764 3.905219 2.182106 2.435885 16 H 3.518231 4.235126 4.130082 2.184621 2.569045 6 7 8 9 10 6 H 0.000000 7 C 2.864457 0.000000 8 H 3.498125 1.082623 0.000000 9 C 3.352324 1.338821 2.142176 0.000000 10 H 4.244815 2.142175 2.552129 1.082624 0.000000 11 C 3.309809 2.440908 3.462907 1.502811 2.222474 12 C 2.166712 1.502812 2.222476 2.440903 3.462903 13 H 4.129932 3.363151 4.294509 2.169692 2.419798 14 H 3.905235 2.831226 3.845201 2.141843 2.872332 15 H 3.073982 2.141854 2.872359 2.831224 3.845210 16 H 2.425485 2.169695 2.419805 3.363150 4.294509 11 12 13 14 15 11 C 0.000000 12 C 2.763308 0.000000 13 H 1.104667 3.853466 0.000000 14 H 1.110924 2.882753 1.770263 0.000000 15 H 2.882714 1.110923 3.970308 2.560700 0.000000 16 H 3.853470 1.104666 4.932107 3.970341 1.770263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537175 4.6108863 2.6477858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652376699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115104920118E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-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 -0.000330428 0.000038753 0.000743890 2 1 0.000084744 -0.000031036 0.000149581 3 1 -0.000185211 -0.000036511 0.000150420 4 6 -0.000330812 -0.000039224 0.000744392 5 1 0.000084747 0.000031180 0.000149696 6 1 -0.000185370 0.000036285 0.000150538 7 6 0.000468567 -0.000067885 0.000958570 8 1 0.000090783 0.000069938 0.000268502 9 6 0.000468765 0.000068513 0.000959062 10 1 0.000090853 -0.000069866 0.000268623 11 6 -0.000091958 0.001209189 -0.001582564 12 6 -0.000090885 -0.001209277 -0.001582732 13 1 -0.000031393 -0.000160761 -0.000395088 14 1 -0.000005654 0.000418116 -0.000293901 15 1 -0.000005228 -0.000418114 -0.000293883 16 1 -0.000031522 0.000160699 -0.000395105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582732 RMS 0.000516472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045021355 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94903 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242818 0.770260 -0.104645 2 1 0 -2.059638 1.146308 0.537583 3 1 0 -1.466981 1.130100 -1.127621 4 6 0 -1.242112 -0.771353 -0.104744 5 1 0 -2.058680 -1.148232 0.537316 6 1 0 -1.465791 -1.131271 -1.127799 7 6 0 1.251471 -0.668700 -0.272588 8 1 0 2.040380 -1.271836 -0.705092 9 6 0 1.250877 0.669791 -0.272606 10 1 0 2.039251 1.273614 -0.705129 11 6 0 0.091513 1.390872 0.353798 12 6 0 0.092728 -1.390784 0.353809 13 1 0 0.108156 2.469970 0.115722 14 1 0 0.175378 1.318495 1.459285 15 1 0 0.176472 -1.318283 1.459295 16 1 0 0.110331 -2.469877 0.115780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105018 0.000000 3 H 1.107345 1.767600 0.000000 4 C 1.541613 2.181365 2.170798 0.000000 5 H 2.181366 2.294540 2.883214 1.105017 0.000000 6 H 2.170801 2.883316 2.261371 1.107346 1.767601 7 C 2.884491 3.861874 3.369977 2.501333 3.441366 8 H 3.912810 4.919533 4.271933 3.374264 4.284992 9 C 2.501363 3.441363 2.886119 2.884452 3.861910 10 H 3.374302 4.285023 3.534509 3.912760 4.919558 11 C 1.541353 2.172795 2.165989 2.581479 3.332276 12 C 2.581467 3.332160 3.313938 1.541351 2.172801 13 H 2.182362 2.574757 2.412925 3.518238 4.238432 14 H 2.181219 2.423732 3.070003 2.970341 3.453373 15 H 2.970236 3.453107 3.922710 2.181222 2.423813 16 H 3.518250 4.238334 4.122353 2.182365 2.574693 6 7 8 9 10 6 H 0.000000 7 C 2.885979 0.000000 8 H 3.534357 1.083149 0.000000 9 C 3.369787 1.338492 2.140158 0.000000 10 H 4.271702 2.140157 2.545450 1.083149 0.000000 11 C 3.313839 2.445342 3.465450 1.502152 2.220080 12 C 2.165985 1.502153 2.220083 2.445337 3.465446 13 H 4.122206 3.362916 4.290494 2.167315 2.415407 14 H 3.922727 2.847157 3.856498 2.139383 2.856698 15 H 3.070026 2.139392 2.856726 2.847151 3.856502 16 H 2.412989 2.167318 2.415414 3.362916 4.290495 11 12 13 14 15 11 C 0.000000 12 C 2.781656 0.000000 13 H 1.105174 3.868119 0.000000 14 H 1.111023 2.927303 1.770755 0.000000 15 H 2.927262 1.111022 4.020039 2.636778 0.000000 16 H 3.868124 1.105173 4.939847 4.020074 1.770756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416878 4.6071145 2.6284048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491373474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.146037178757E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 -0.000199813 0.000050338 0.000507424 2 1 0.000074938 -0.000024294 0.000090675 3 1 -0.000118004 -0.000028816 0.000126565 4 6 -0.000200009 -0.000050605 0.000507748 5 1 0.000074959 0.000024413 0.000090739 6 1 -0.000118106 0.000028681 0.000126664 7 6 0.000290426 -0.000077134 0.000666164 8 1 0.000031704 0.000056954 0.000197019 9 6 0.000290481 0.000077514 0.000666446 10 1 0.000031743 -0.000056937 0.000197089 11 6 -0.000050254 0.000808228 -0.001062336 12 6 -0.000049539 -0.000808292 -0.001062443 13 1 -0.000019699 -0.000186920 -0.000253169 14 1 -0.000009631 0.000290502 -0.000272701 15 1 -0.000009334 -0.000290519 -0.000272695 16 1 -0.000019863 0.000186888 -0.000253189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062443 RMS 0.000351514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066011055 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21035 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245548 0.770073 -0.098519 2 1 0 -2.054718 1.144362 0.554890 3 1 0 -1.486249 1.128029 -1.118566 4 6 0 -1.244845 -0.771169 -0.098614 5 1 0 -2.053764 -1.146278 0.554635 6 1 0 -1.485072 -1.129223 -1.118739 7 6 0 1.255317 -0.668534 -0.264781 8 1 0 2.055172 -1.268619 -0.682459 9 6 0 1.254724 0.669629 -0.264796 10 1 0 2.054047 1.270411 -0.682490 11 6 0 0.090551 1.399797 0.340277 12 6 0 0.091774 -1.399711 0.340286 13 1 0 0.105258 2.472769 0.073782 14 1 0 0.175956 1.356833 1.447291 15 1 0 0.177088 -1.356621 1.447301 16 1 0 0.107437 -2.472680 0.073839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105347 0.000000 3 H 1.107504 1.767450 0.000000 4 C 1.541241 2.179959 2.169223 0.000000 5 H 2.179960 2.290640 2.879956 1.105347 0.000000 6 H 2.169226 2.880055 2.257252 1.107504 1.767451 7 C 2.889906 3.861967 3.387148 2.507780 3.442340 8 H 3.923264 4.923891 4.298345 3.387985 4.292869 9 C 2.507807 3.442334 2.907230 2.889872 3.862005 10 H 3.388022 4.292896 3.569893 3.923220 4.923919 11 C 1.540862 2.171056 2.165266 2.586310 3.335646 12 C 2.586299 3.335535 3.317812 1.540860 2.171061 13 H 2.180261 2.581012 2.400606 3.517901 4.241473 14 H 2.180479 2.411935 3.065762 2.989463 3.469013 15 H 2.989361 3.468757 3.940032 2.180482 2.412011 16 H 3.517914 4.241382 4.114216 2.180263 2.580949 6 7 8 9 10 6 H 0.000000 7 C 2.907096 0.000000 8 H 3.569747 1.083662 0.000000 9 C 3.386970 1.338163 2.138215 0.000000 10 H 4.298130 2.138214 2.539030 1.083663 0.000000 11 C 3.317718 2.449647 3.467876 1.501519 2.217681 12 C 2.165262 1.501519 2.217684 2.449642 3.467872 13 H 4.114073 3.362297 4.286262 2.164999 2.411512 14 H 3.940050 2.863271 3.867853 2.137108 2.840891 15 H 3.065786 2.137117 2.840919 2.863262 3.867853 16 H 2.400667 2.165003 2.411518 3.362298 4.286264 11 12 13 14 15 11 C 0.000000 12 C 2.799508 0.000000 13 H 1.105669 3.881662 0.000000 14 H 1.111134 2.971714 1.771111 0.000000 15 H 2.971672 1.111133 4.068899 2.713455 0.000000 16 H 3.881669 1.105668 4.945449 4.068936 1.771112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296637 4.6038782 2.6098738 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376893903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = -0.165848901511E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086663 0.000060512 0.000298398 2 1 0.000063693 -0.000018404 0.000039134 3 1 -0.000058713 -0.000022331 0.000102816 4 6 -0.000086725 -0.000060644 0.000298548 5 1 0.000063719 0.000018494 0.000039153 6 1 -0.000058770 0.000022270 0.000102889 7 6 0.000135129 -0.000085548 0.000405834 8 1 -0.000016746 0.000045900 0.000130984 9 6 0.000135100 0.000085733 0.000405949 10 1 -0.000016721 -0.000045927 0.000131022 11 6 -0.000013966 0.000482663 -0.000597408 12 6 -0.000013558 -0.000482686 -0.000597459 13 1 -0.000009838 -0.000206416 -0.000126950 14 1 -0.000013049 0.000177263 -0.000252974 15 1 -0.000012868 -0.000177286 -0.000252975 16 1 -0.000010024 0.000206405 -0.000126963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597459 RMS 0.000211652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109148224 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47169 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248066 0.769904 -0.092368 2 1 0 -2.049419 1.142452 0.572099 3 1 0 -1.505214 1.125993 -1.109225 4 6 0 -1.247365 -0.771002 -0.092461 5 1 0 -2.048469 -1.144360 0.571850 6 1 0 -1.504045 -1.127207 -1.109396 7 6 0 1.258927 -0.668370 -0.256886 8 1 0 2.069246 -1.265501 -0.659672 9 6 0 1.258334 0.669468 -0.256899 10 1 0 2.068126 1.267307 -0.659699 11 6 0 0.089611 1.408527 0.326701 12 6 0 0.090843 -1.408442 0.326710 13 1 0 0.102482 2.474518 0.031630 14 1 0 0.176449 1.395543 1.434473 15 1 0 0.177618 -1.395330 1.434485 16 1 0 0.104664 -2.474434 0.031687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107665 1.767280 0.000000 4 C 1.540906 2.178586 2.167691 0.000000 5 H 2.178586 2.286812 2.876742 1.105655 0.000000 6 H 2.167695 2.876840 2.253200 1.107666 1.767281 7 C 2.894945 3.861534 3.403923 2.513776 3.442708 8 H 3.933099 4.927362 4.324131 3.400907 4.299640 9 C 2.513802 3.442700 2.927811 2.894914 3.861574 10 H 3.400942 4.299662 3.604276 3.933058 4.927394 11 C 1.540402 2.169440 2.164527 2.591052 3.338970 12 C 2.591041 3.338862 3.321546 1.540401 2.169444 13 H 2.178317 2.587892 2.388463 3.517227 4.244374 14 H 2.179888 2.400466 3.061217 3.008770 3.485038 15 H 3.008669 3.484787 3.957202 2.179891 2.400539 16 H 3.517242 4.244288 4.105662 2.178319 2.587828 6 7 8 9 10 6 H 0.000000 7 C 2.927681 0.000000 8 H 3.604134 1.084168 0.000000 9 C 3.403753 1.337838 2.136331 0.000000 10 H 4.323925 2.136330 2.532807 1.084168 0.000000 11 C 3.321455 2.453848 3.470203 1.500903 2.215276 12 C 2.164523 1.500903 2.215279 2.453844 3.470199 13 H 4.105519 3.361302 4.281799 2.162741 2.408122 14 H 3.957221 2.879616 3.879340 2.135041 2.824968 15 H 3.061243 2.135049 2.824997 2.879604 3.879338 16 H 2.388521 2.162744 2.408128 3.361303 4.281801 11 12 13 14 15 11 C 0.000000 12 C 2.816970 0.000000 13 H 1.106150 3.894174 0.000000 14 H 1.111247 3.016091 1.771335 0.000000 15 H 3.016048 1.111246 4.116961 2.790874 0.000000 16 H 3.894181 1.106150 4.948952 4.116999 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174361 4.6014133 2.5921995 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309598255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = -0.175960958691E-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=9.31D-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 0.000001414 0.000068600 0.000115887 2 1 0.000052045 -0.000013392 -0.000004995 3 1 -0.000008378 -0.000016736 0.000080582 4 6 0.000001453 -0.000068621 0.000115869 5 1 0.000052053 0.000013448 -0.000005001 6 1 -0.000008398 0.000016732 0.000080607 7 6 0.000011286 -0.000092988 0.000175750 8 1 -0.000055118 0.000036414 0.000072260 9 6 0.000011215 0.000093022 0.000175769 10 1 -0.000055100 -0.000036475 0.000072274 11 6 0.000016363 0.000211596 -0.000190446 12 6 0.000016526 -0.000211568 -0.000190440 13 1 -0.000001705 -0.000219740 -0.000015167 14 1 -0.000015916 0.000075307 -0.000233894 15 1 -0.000015837 -0.000075326 -0.000233880 16 1 -0.000001904 0.000219728 -0.000015174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233894 RMS 0.000105594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227925446 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73305 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499605 0.682948 -0.256169 2 1 0 -2.000956 1.248680 0.519572 3 1 0 -1.310011 1.245373 -1.162873 4 6 0 -1.498918 -0.684208 -0.256321 5 1 0 -1.999762 -1.250633 0.519234 6 1 0 -1.308686 -1.246217 -1.163147 7 6 0 1.232289 -0.710878 -0.278559 8 1 0 1.815086 -1.219452 -1.046533 9 6 0 1.231629 0.711913 -0.278620 10 1 0 1.813936 1.220969 -1.046644 11 6 0 0.369673 1.415261 0.518514 12 6 0 0.370938 -1.414950 0.518561 13 1 0 0.243420 2.483944 0.408627 14 1 0 0.023805 1.036335 1.475581 15 1 0 0.024619 -1.036286 1.475561 16 1 0 0.245671 -2.483753 0.408725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083134 0.000000 3 H 1.083688 1.818801 0.000000 4 C 1.367156 2.142454 2.140281 0.000000 5 H 2.142461 2.499313 3.087925 1.083128 0.000000 6 H 2.140266 3.087927 2.491591 1.083686 1.818794 7 C 3.067001 3.864033 3.327494 2.731428 3.372530 8 H 3.902689 4.806926 3.981850 3.448702 4.123792 9 C 2.731480 3.372660 2.743432 3.066846 3.863942 10 H 3.448749 4.123979 3.126204 3.902475 4.806774 11 C 2.151886 2.376474 2.382700 2.915437 3.566680 12 C 2.915530 3.566624 3.567931 2.151927 2.376388 13 H 2.593005 2.564256 2.533144 3.676287 4.357885 14 H 2.333370 2.249155 2.963815 2.877228 3.199944 15 H 2.877136 3.199677 3.734774 2.333354 2.249138 16 H 3.676420 4.357829 4.335487 2.593114 2.564131 6 7 8 9 10 6 H 0.000000 7 C 2.743289 0.000000 8 H 3.126062 1.089993 0.000000 9 C 3.327140 1.422791 2.158769 0.000000 10 H 3.981375 2.158773 2.440421 1.089990 0.000000 11 C 3.567679 2.428971 3.388259 1.368609 2.138542 12 C 2.382803 1.368591 2.138528 2.428957 3.388240 13 H 4.335159 3.414231 4.278173 2.142186 2.485848 14 H 3.734764 2.755031 3.828619 2.154371 3.098432 15 H 2.963875 2.154366 3.098432 2.755036 3.828625 16 H 2.533436 2.142162 2.485819 3.414211 4.278143 11 12 13 14 15 11 C 0.000000 12 C 2.830211 0.000000 13 H 1.081711 3.902527 0.000000 14 H 1.085904 2.654277 1.811683 0.000000 15 H 2.654258 1.085897 3.684866 2.072621 0.000000 16 H 3.902530 1.081710 4.967697 3.684891 1.811675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833561 3.8275403 2.4374423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9259171875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000871 0.000000 -0.002917 Rot= 0.999999 -0.000001 0.001453 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111878038675 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=5.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.67D-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=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-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 -0.010439289 -0.002418895 -0.004159764 2 1 0.000453363 0.000020549 0.000057520 3 1 0.000359595 0.000021972 0.000291348 4 6 -0.010447975 0.002408608 -0.004164819 5 1 0.000452407 -0.000020466 0.000060151 6 1 0.000359675 -0.000023616 0.000290887 7 6 -0.000145469 -0.002565323 0.000620592 8 1 -0.000233634 0.000163224 -0.000293319 9 6 -0.000154479 0.002577346 0.000635180 10 1 -0.000234706 -0.000163448 -0.000293868 11 6 0.010095088 0.003803198 0.003815185 12 6 0.010088636 -0.003802441 0.003822893 13 1 0.000422901 0.000211366 0.000278734 14 1 -0.000499022 -0.000063216 -0.000621797 15 1 -0.000498184 0.000063457 -0.000617943 16 1 0.000421093 -0.000212315 0.000279019 ------------------------------------------------------------------- Cartesian Forces: Max 0.010447975 RMS 0.003364459 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 = 0.000023668 at pt 19 Maximum DWI gradient std dev = 0.033593506 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516911 0.677903 -0.263043 2 1 0 -1.994403 1.250753 0.522169 3 1 0 -1.303346 1.247447 -1.159694 4 6 0 -1.516240 -0.679184 -0.263198 5 1 0 -1.993212 -1.252692 0.521849 6 1 0 -1.302033 -1.248306 -1.159962 7 6 0 1.231724 -0.715520 -0.277181 8 1 0 1.811292 -1.216862 -1.052553 9 6 0 1.231062 0.716563 -0.277232 10 1 0 1.810134 1.218382 -1.052666 11 6 0 0.386834 1.421342 0.524239 12 6 0 0.388099 -1.421017 0.524290 13 1 0 0.252815 2.488705 0.414312 14 1 0 0.013557 1.034352 1.467315 15 1 0 0.014395 -1.034313 1.467312 16 1 0 0.255046 -2.488506 0.414411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082919 0.000000 3 H 1.083500 1.818305 0.000000 4 C 1.357087 2.137778 2.135634 0.000000 5 H 2.137783 2.503445 3.090986 1.082918 0.000000 6 H 2.135631 3.090993 2.495753 1.083500 1.818306 7 C 3.081692 3.861746 3.325454 2.748240 3.365593 8 H 3.910294 4.801269 3.973068 3.461886 4.117558 9 C 2.748282 3.365713 2.735654 3.081554 3.861663 10 H 3.461915 4.117724 3.115455 3.910087 4.801119 11 C 2.190151 2.387341 2.392191 2.941761 3.579816 12 C 2.941840 3.579759 3.580152 2.190197 2.387254 13 H 2.621020 2.567907 2.537687 3.691083 4.365118 14 H 2.337418 2.229805 2.946322 2.875962 3.186158 15 H 2.875885 3.185921 3.720757 2.337440 2.229816 16 H 3.691195 4.365053 4.343240 2.621117 2.567770 6 7 8 9 10 6 H 0.000000 7 C 2.735524 0.000000 8 H 3.115336 1.090159 0.000000 9 C 3.325131 1.432083 2.162388 0.000000 10 H 3.972612 2.162385 2.435244 1.090158 0.000000 11 C 3.579920 2.433575 3.387547 1.360805 2.133917 12 C 2.392297 1.360804 2.133915 2.433572 3.387537 13 H 4.342942 3.421035 4.279226 2.139086 2.488170 14 H 3.720738 2.754859 3.827473 2.150988 3.100300 15 H 2.946413 2.150994 3.100304 2.754864 3.827480 16 H 2.537960 2.139084 2.488165 3.421029 4.279209 11 12 13 14 15 11 C 0.000000 12 C 2.842360 0.000000 13 H 1.081346 3.913608 0.000000 14 H 1.085582 2.656768 1.811408 0.000000 15 H 2.656753 1.085580 3.684740 2.068666 0.000000 16 H 3.913609 1.081346 4.977211 3.684759 1.811405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606281 3.7813746 2.4150511 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7316940801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000348 0.000000 -0.000119 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) = 0.109544142235 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016020208 -0.003387995 -0.006363956 2 1 0.000434115 0.000088291 0.000079929 3 1 0.000378920 0.000085071 0.000285292 4 6 -0.016025731 0.003371521 -0.006363990 5 1 0.000434355 -0.000087743 0.000080292 6 1 0.000377962 -0.000085099 0.000285340 7 6 -0.000034931 -0.003471584 0.000853925 8 1 -0.000277254 0.000218945 -0.000430559 9 6 -0.000035390 0.003472339 0.000855086 10 1 -0.000277069 -0.000219027 -0.000430408 11 6 0.015319740 0.005895231 0.005791213 12 6 0.015323622 -0.005880334 0.005790576 13 1 0.000833660 0.000403337 0.000505433 14 1 -0.000632995 -0.000050647 -0.000722005 15 1 -0.000632498 0.000050130 -0.000721572 16 1 0.000833703 -0.000402435 0.000505404 ------------------------------------------------------------------- Cartesian Forces: Max 0.016025731 RMS 0.005111997 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 = 0.000017222 at pt 45 Maximum DWI gradient std dev = 0.020760187 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52232 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534631 0.674066 -0.270063 2 1 0 -1.990576 1.252560 0.523527 3 1 0 -1.299340 1.249234 -1.157439 4 6 0 -1.533965 -0.675364 -0.270218 5 1 0 -1.989381 -1.254496 0.523210 6 1 0 -1.298037 -1.250093 -1.157708 7 6 0 1.231707 -0.719301 -0.276214 8 1 0 1.808275 -1.214288 -1.058151 9 6 0 1.231044 0.720345 -0.276264 10 1 0 1.807119 1.215807 -1.058262 11 6 0 0.403795 1.427835 0.530474 12 6 0 0.405063 -1.427494 0.530525 13 1 0 0.265101 2.494340 0.421393 14 1 0 0.005714 1.033714 1.460053 15 1 0 0.006558 -1.033682 1.460052 16 1 0 0.267334 -2.494129 0.421491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082740 0.000000 3 H 1.083336 1.817544 0.000000 4 C 1.349430 2.134342 2.132203 0.000000 5 H 2.134345 2.507056 3.093445 1.082740 0.000000 6 H 2.132200 3.093450 2.499328 1.083335 1.817543 7 C 3.097440 3.861467 3.325340 2.766028 3.361685 8 H 3.919437 4.797741 3.966872 3.475895 4.113941 9 C 2.766069 3.361808 2.731123 3.097308 3.861385 10 H 3.475923 4.114110 3.108222 3.919233 4.797590 11 C 2.228570 2.400787 2.404499 2.969759 3.594752 12 C 2.969834 3.594694 3.594313 2.228614 2.400697 13 H 2.651517 2.576922 2.547640 3.709715 4.375709 14 H 2.344208 2.215885 2.932726 2.878437 3.177103 15 H 2.878361 3.176873 3.710571 2.344235 2.215898 16 H 3.709823 4.375642 4.354338 2.651612 2.576781 6 7 8 9 10 6 H 0.000000 7 C 2.731003 0.000000 8 H 3.108113 1.090352 0.000000 9 C 3.325029 1.439646 2.165029 0.000000 10 H 3.966428 2.165027 2.430096 1.090352 0.000000 11 C 3.594091 2.438520 3.387789 1.354884 2.130342 12 C 2.404611 1.354883 2.130341 2.438518 3.387780 13 H 4.354049 3.427605 4.280696 2.137014 2.490351 14 H 3.710555 2.755131 3.826760 2.148123 3.101634 15 H 2.932826 2.148127 3.101637 2.755135 3.826765 16 H 2.547917 2.137012 2.490348 3.427600 4.280682 11 12 13 14 15 11 C 0.000000 12 C 2.855330 0.000000 13 H 1.081003 3.925849 0.000000 14 H 1.085319 2.661024 1.810946 0.000000 15 H 2.661011 1.085318 3.686814 2.067396 0.000000 16 H 3.925850 1.081002 4.988469 3.686832 1.810944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352579 3.7317324 2.3908614 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4980338345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.106580726146 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018580494 -0.002854003 -0.007355618 2 1 0.000204495 0.000099102 -0.000002286 3 1 0.000178639 0.000094467 0.000199735 4 6 -0.018584339 0.002835779 -0.007355611 5 1 0.000204867 -0.000098863 -0.000001944 6 1 0.000177786 -0.000094610 0.000199582 7 6 0.000421104 -0.003231619 0.000645173 8 1 -0.000230022 0.000234415 -0.000448308 9 6 0.000420011 0.003232810 0.000646537 10 1 -0.000229720 -0.000234538 -0.000448160 11 6 0.017284920 0.007011193 0.006926842 12 6 0.017289013 -0.006994819 0.006926847 13 1 0.001226290 0.000539664 0.000697439 14 1 -0.000504794 0.000056315 -0.000663914 15 1 -0.000504367 -0.000056799 -0.000663784 16 1 0.001226611 -0.000538494 0.000697470 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584339 RMS 0.005837484 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 = 0.000010751 at pt 45 Maximum DWI gradient std dev = 0.011156842 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78350 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552625 0.671321 -0.277168 2 1 0 -1.989916 1.254090 0.523490 3 1 0 -1.298379 1.250733 -1.156290 4 6 0 -1.551962 -0.672637 -0.277323 5 1 0 -1.988717 -1.256025 0.523177 6 1 0 -1.297085 -1.251593 -1.156561 7 6 0 1.232174 -0.722295 -0.275598 8 1 0 1.806166 -1.211799 -1.063159 9 6 0 1.231510 0.723341 -0.275646 10 1 0 1.805014 1.213317 -1.063269 11 6 0 0.420491 1.434586 0.537073 12 6 0 0.421764 -1.434229 0.537124 13 1 0 0.280603 2.500800 0.429877 14 1 0 0.000578 1.034597 1.454136 15 1 0 0.001426 -1.034570 1.454136 16 1 0 0.282840 -2.500573 0.429976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082541 0.000000 3 H 1.083150 1.816561 0.000000 4 C 1.343958 2.131990 2.129845 0.000000 5 H 2.131992 2.510115 3.095321 1.082541 0.000000 6 H 2.129844 3.095325 2.502327 1.083149 1.816561 7 C 3.114045 3.863483 3.327485 2.784579 3.361108 8 H 3.930063 4.796696 3.963702 3.490738 4.113338 9 C 2.784621 3.361234 2.730204 3.113916 3.863400 10 H 3.490766 4.113509 3.105012 3.929862 4.796545 11 C 2.266880 2.417194 2.419875 2.999033 3.611629 12 C 2.999104 3.611571 3.610480 2.266923 2.417099 13 H 2.684702 2.591969 2.563547 3.732174 4.390016 14 H 2.354107 2.208245 2.923752 2.884957 3.173472 15 H 2.884883 3.173249 3.704919 2.354136 2.208256 16 H 3.732278 4.389950 4.369073 2.684795 2.591825 6 7 8 9 10 6 H 0.000000 7 C 2.730092 0.000000 8 H 3.104911 1.090565 0.000000 9 C 3.327186 1.445636 2.166834 0.000000 10 H 3.963269 2.166833 2.425116 1.090565 0.000000 11 C 3.610266 2.443645 3.388833 1.350605 2.127664 12 C 2.419992 1.350604 2.127663 2.443643 3.388825 13 H 4.368791 3.433879 4.282509 2.135731 2.492173 14 H 3.704907 2.755990 3.826646 2.145745 3.102459 15 H 2.923861 2.145748 3.102462 2.755994 3.826650 16 H 2.563828 2.135730 2.492170 3.433875 4.282496 11 12 13 14 15 11 C 0.000000 12 C 2.868816 0.000000 13 H 1.080681 3.939020 0.000000 14 H 1.085045 2.667098 1.810323 0.000000 15 H 2.667087 1.085044 3.691326 2.069168 0.000000 16 H 3.939022 1.080680 5.001373 3.691342 1.810321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079046 3.6792211 2.3652035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2277251681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103398183379 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019258468 -0.002097883 -0.007594478 2 1 -0.000078153 0.000093384 -0.000105516 3 1 -0.000077845 0.000087215 0.000088180 4 6 -0.019260940 0.002079360 -0.007594509 5 1 -0.000077747 -0.000093442 -0.000105252 6 1 -0.000078575 -0.000087499 0.000087990 7 6 0.000808481 -0.002653912 0.000422966 8 1 -0.000155347 0.000227689 -0.000407973 9 6 0.000807673 0.002655146 0.000424058 10 1 -0.000155014 -0.000227782 -0.000407817 11 6 0.017515824 0.007295590 0.007296662 12 6 0.017520190 -0.007279018 0.007296602 13 1 0.001538396 0.000616462 0.000827872 14 1 -0.000293860 0.000181136 -0.000528398 15 1 -0.000293466 -0.000181425 -0.000528318 16 1 0.001538852 -0.000615022 0.000827929 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260940 RMS 0.005979827 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 = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007658058 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04471 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570734 0.669366 -0.284287 2 1 0 -1.992251 1.255383 0.522166 3 1 0 -1.300291 1.251981 -1.156201 4 6 0 -1.570073 -0.670699 -0.284442 5 1 0 -1.991047 -1.257320 0.521856 6 1 0 -1.299004 -1.252845 -1.156474 7 6 0 1.232992 -0.724655 -0.275201 8 1 0 1.804884 -1.209406 -1.067539 9 6 0 1.232327 0.725701 -0.275248 10 1 0 1.803736 1.210923 -1.067646 11 6 0 0.436912 1.441373 0.543836 12 6 0 0.438189 -1.441001 0.543887 13 1 0 0.299106 2.507857 0.439519 14 1 0 -0.002042 1.036915 1.449620 15 1 0 -0.001189 -1.036891 1.449620 16 1 0 0.301349 -2.507614 0.439619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082340 0.000000 3 H 1.082966 1.815417 0.000000 4 C 1.340065 2.130409 2.128250 0.000000 5 H 2.130411 2.512704 3.096710 1.082340 0.000000 6 H 2.128249 3.096713 2.504827 1.082965 1.815416 7 C 3.131175 3.867627 3.331782 2.803600 3.363549 8 H 3.941835 4.797977 3.963383 3.506249 4.115527 9 C 2.803641 3.363679 2.732618 3.131049 3.867543 10 H 3.506278 4.115701 3.105561 3.941637 4.797825 11 C 2.304870 2.436370 2.438005 3.029007 3.630209 12 C 3.029075 3.630151 3.628328 2.304910 2.436270 13 H 2.720339 2.612630 2.584882 3.757814 4.407736 14 H 2.366922 2.206543 2.919248 2.895106 3.174966 15 H 2.895033 3.174747 3.703634 2.366952 2.206552 16 H 3.757916 4.407671 4.387077 2.720430 2.612485 6 7 8 9 10 6 H 0.000000 7 C 2.732514 0.000000 8 H 3.105466 1.090800 0.000000 9 C 3.331492 1.450356 2.167991 0.000000 10 H 3.962958 2.167990 2.420329 1.090799 0.000000 11 C 3.628122 2.448722 3.390355 1.347505 2.125603 12 C 2.438128 1.347505 2.125602 2.448721 3.390348 13 H 4.386801 3.439782 4.284464 2.134918 2.493491 14 H 3.703625 2.757434 3.827143 2.143756 3.102860 15 H 2.919364 2.143759 3.102861 2.757438 3.827146 16 H 2.585167 2.134916 2.493488 3.439779 4.284452 11 12 13 14 15 11 C 0.000000 12 C 2.882375 0.000000 13 H 1.080398 3.952685 0.000000 14 H 1.084763 2.674738 1.809603 0.000000 15 H 2.674728 1.084763 3.698070 2.073806 0.000000 16 H 3.952687 1.080398 5.015471 3.698085 1.809601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797522 3.6249247 2.3386703 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9307513431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100217995572 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-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 -0.018869179 -0.001456526 -0.007404482 2 1 -0.000331464 0.000081676 -0.000196828 3 1 -0.000309497 0.000074129 -0.000014490 4 6 -0.018870733 0.001438594 -0.007404561 5 1 -0.000331073 -0.000081989 -0.000196624 6 1 -0.000310093 -0.000074564 -0.000014691 7 6 0.001064394 -0.002057160 0.000276340 8 1 -0.000082655 0.000211490 -0.000345706 9 6 0.001063923 0.002058445 0.000277268 10 1 -0.000082331 -0.000211536 -0.000345557 11 6 0.016864058 0.007050919 0.007166959 12 6 0.016868339 -0.007035013 0.007166883 13 1 0.001750588 0.000639858 0.000895560 14 1 -0.000087881 0.000289298 -0.000377876 15 1 -0.000087482 -0.000289397 -0.000377829 16 1 0.001751087 -0.000638223 0.000895635 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870733 RMS 0.005805228 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= -0.0001497064 Current lowest Hessian eigenvalue = 0.0000209851 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005492007 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30595 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588867 0.667960 -0.291376 2 1 0 -1.997260 1.256482 0.519730 3 1 0 -1.304735 1.253019 -1.157063 4 6 0 -1.588208 -0.669310 -0.291531 5 1 0 -1.996051 -1.258424 0.519422 6 1 0 -1.303454 -1.253887 -1.157337 7 6 0 1.234067 -0.726514 -0.274923 8 1 0 1.804319 -1.207105 -1.071313 9 6 0 1.233401 0.727561 -0.274970 10 1 0 1.803174 1.208622 -1.071418 11 6 0 0.453070 1.448044 0.550625 12 6 0 0.454351 -1.447656 0.550676 13 1 0 0.320247 2.515279 0.450031 14 1 0 -0.002472 1.040499 1.446433 15 1 0 -0.001616 -1.040476 1.446433 16 1 0 0.322496 -2.515016 0.450132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082144 0.000000 3 H 1.082791 1.814176 0.000000 4 C 1.337270 2.129352 2.127169 0.000000 5 H 2.129353 2.514906 3.097718 1.082144 0.000000 6 H 2.127168 3.097720 2.506906 1.082791 1.814175 7 C 3.148616 3.873656 3.337998 2.822903 3.368616 8 H 3.954476 4.801320 3.965574 3.522289 4.120180 9 C 2.822945 3.368750 2.737943 3.148492 3.873572 10 H 3.522318 4.120357 3.109406 3.954279 4.801167 11 C 2.342436 2.458001 2.458478 3.059286 3.650224 12 C 3.059350 3.650166 3.647520 2.342474 2.457897 13 H 2.758077 2.638232 2.610866 3.785990 4.428418 14 H 2.382313 2.210114 2.918774 2.908354 3.180999 15 H 2.908281 3.180784 3.706268 2.382343 2.210118 16 H 3.786090 4.428352 4.407839 2.758167 2.638084 6 7 8 9 10 6 H 0.000000 7 C 2.737844 0.000000 8 H 3.109316 1.091051 0.000000 9 C 3.337716 1.454075 2.168650 0.000000 10 H 3.965158 2.168649 2.415728 1.091051 0.000000 11 C 3.647320 2.453607 3.392104 1.345220 2.123942 12 C 2.458605 1.345220 2.123941 2.453606 3.392098 13 H 4.407568 3.445264 4.286386 2.134341 2.494240 14 H 3.706263 2.759426 3.828219 2.142088 3.102934 15 H 2.918895 2.142090 3.102935 2.759429 3.828222 16 H 2.611153 2.134340 2.494238 3.445262 4.286375 11 12 13 14 15 11 C 0.000000 12 C 2.895700 0.000000 13 H 1.080163 3.966481 0.000000 14 H 1.084473 2.683651 1.808850 0.000000 15 H 2.683643 1.084473 3.706724 2.080976 0.000000 16 H 3.966483 1.080163 5.030296 3.706738 1.808848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516680 3.5696678 2.3116996 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6156851210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971576583494E-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 -0.017908701 -0.000993661 -0.006984274 2 1 -0.000524777 0.000069021 -0.000262913 3 1 -0.000484232 0.000060376 -0.000094962 4 6 -0.017909682 0.000976772 -0.006984377 5 1 -0.000524420 -0.000069520 -0.000262767 6 1 -0.000484710 -0.000060921 -0.000095150 7 6 0.001210240 -0.001549491 0.000205666 8 1 -0.000023401 0.000192184 -0.000281364 9 6 0.001210030 0.001550787 0.000206472 10 1 -0.000023093 -0.000192185 -0.000281228 11 6 0.015787623 0.006513039 0.006750673 12 6 0.015791624 -0.006498193 0.006750593 13 1 0.001863647 0.000621957 0.000909322 14 1 0.000077660 0.000367154 -0.000242562 15 1 0.000078065 -0.000367091 -0.000242526 16 1 0.001864127 -0.000620225 0.000909397 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909682 RMS 0.005466589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118626 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56721 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606981 0.666928 -0.298410 2 1 0 -2.004564 1.257420 0.516380 3 1 0 -1.311305 1.253881 -1.158733 4 6 0 -1.606323 -0.668295 -0.298565 5 1 0 -2.003352 -1.259369 0.516074 6 1 0 -1.310030 -1.254757 -1.159010 7 6 0 1.235344 -0.727982 -0.274694 8 1 0 1.804350 -1.204885 -1.074546 9 6 0 1.234678 0.729031 -0.274739 10 1 0 1.803209 1.206402 -1.074650 11 6 0 0.468991 1.454501 0.557358 12 6 0 0.470275 -1.454099 0.557409 13 1 0 0.343585 2.522849 0.461130 14 1 0 -0.001079 1.045143 1.444431 15 1 0 -0.000217 -1.045119 1.444431 16 1 0 0.345840 -2.522564 0.461232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081959 0.000000 3 H 1.082633 1.812905 0.000000 4 C 1.335224 2.128641 2.126426 0.000000 5 H 2.128642 2.516790 3.098441 1.081959 0.000000 6 H 2.126426 3.098442 2.508638 1.082633 1.812905 7 C 3.166251 3.881318 3.345853 2.842394 3.375920 8 H 3.967776 4.806435 3.969877 3.538752 4.126940 9 C 2.842436 3.376057 2.745714 3.166129 3.881232 10 H 3.538782 4.127120 3.116011 3.967582 4.806281 11 C 2.379552 2.481732 2.480861 3.089627 3.671413 12 C 3.089688 3.671355 3.667741 2.379587 2.481624 13 H 2.797507 2.667989 2.640624 3.816107 4.451551 14 H 2.399887 2.218173 2.921768 2.924160 3.190881 15 H 2.924087 3.190669 3.712252 2.399917 2.218174 16 H 3.816206 4.451485 4.430796 2.797596 2.667840 6 7 8 9 10 6 H 0.000000 7 C 2.745621 0.000000 8 H 3.115924 1.091315 0.000000 9 C 3.345577 1.457013 2.168928 0.000000 10 H 3.969468 2.168927 2.411287 1.091315 0.000000 11 C 3.667548 2.458219 3.393911 1.343492 2.122532 12 C 2.480991 1.343492 2.122531 2.458219 3.393905 13 H 4.430530 3.450300 4.288139 2.133854 2.494425 14 H 3.712249 2.761902 3.829810 2.140694 3.102778 15 H 2.921894 2.140696 3.102779 2.761905 3.829812 16 H 2.640913 2.133853 2.494423 3.450299 4.288129 11 12 13 14 15 11 C 0.000000 12 C 2.908600 0.000000 13 H 1.079978 3.980130 0.000000 14 H 1.084176 2.693547 1.808117 0.000000 15 H 2.693539 1.084176 3.716917 2.090262 0.000000 16 H 3.980133 1.079978 5.045414 3.716930 1.808115 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242302 3.5140244 2.2845865 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2891844050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.942792257924E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.016668053 -0.000677461 -0.006451772 2 1 -0.000655225 0.000057094 -0.000302716 3 1 -0.000598181 0.000047824 -0.000151028 4 6 -0.016668690 0.000661834 -0.006451893 5 1 -0.000654910 -0.000057720 -0.000302608 6 1 -0.000598561 -0.000048440 -0.000151201 7 6 0.001285693 -0.001148305 0.000186145 8 1 0.000020070 0.000172607 -0.000224160 9 6 0.001285678 0.001149591 0.000186854 10 1 0.000020352 -0.000172574 -0.000224037 11 6 0.014527267 0.005841726 0.006194462 12 6 0.014530889 -0.005828112 0.006194394 13 1 0.001889842 0.000575674 0.000882077 14 1 0.000196573 0.000413119 -0.000133346 15 1 0.000196980 -0.000412941 -0.000133319 16 1 0.001890275 -0.000573918 0.000882148 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668690 RMS 0.005051089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252342 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 = 1.82849 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625069 0.666154 -0.305375 2 1 0 -2.013814 1.258224 0.512302 3 1 0 -1.319611 1.254599 -1.161073 4 6 0 -1.624412 -0.667538 -0.305530 5 1 0 -2.012597 -1.260182 0.511997 6 1 0 -1.318340 -1.255483 -1.161352 7 6 0 1.236801 -0.729145 -0.274466 8 1 0 1.804864 -1.202732 -1.077324 9 6 0 1.236135 0.730195 -0.274511 10 1 0 1.803726 1.204250 -1.077426 11 6 0 0.484703 1.460692 0.563989 12 6 0 0.485992 -1.460275 0.564040 13 1 0 0.368656 2.530379 0.472562 14 1 0 0.001812 1.050632 1.443451 15 1 0 0.002679 -1.050605 1.443451 16 1 0 0.370916 -2.530072 0.472665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081788 0.000000 3 H 1.082493 1.811661 0.000000 4 C 1.333692 2.128155 2.125904 0.000000 5 H 2.128156 2.518407 3.098955 1.081789 0.000000 6 H 2.125904 3.098956 2.510082 1.082493 1.811660 7 C 3.184040 3.890390 3.355079 2.862044 3.385131 8 H 3.981593 4.813057 3.975907 3.555563 4.135486 9 C 2.862087 3.385270 2.755510 3.183920 3.890303 10 H 3.555594 4.135669 3.124863 3.981400 4.812901 11 C 2.416242 2.507240 2.504769 3.119903 3.693558 12 C 3.119962 3.693500 3.688735 2.416276 2.507128 13 H 2.838215 2.701133 2.673317 3.847651 4.476637 14 H 2.419288 2.229995 2.927679 2.942048 3.203953 15 H 2.941975 3.203743 3.721017 2.419318 2.229992 16 H 3.847748 4.476572 4.455414 2.838301 2.700981 6 7 8 9 10 6 H 0.000000 7 C 2.755421 0.000000 8 H 3.124780 1.091587 0.000000 9 C 3.354810 1.459340 2.168909 0.000000 10 H 3.975504 2.168909 2.406982 1.091587 0.000000 11 C 3.688547 2.462528 3.395668 1.342147 2.121280 12 C 2.504902 1.342147 2.121280 2.462528 3.395664 13 H 4.455153 3.454884 4.289634 2.133378 2.494096 14 H 3.721017 2.764786 3.831834 2.139539 3.102469 15 H 2.927809 2.139540 3.102470 2.764789 3.831836 16 H 2.673608 2.133377 2.494093 3.454883 4.289625 11 12 13 14 15 11 C 0.000000 12 C 2.920968 0.000000 13 H 1.079841 3.993427 0.000000 14 H 1.083875 2.704154 1.807443 0.000000 15 H 2.704148 1.083875 3.728272 2.101238 0.000000 16 H 3.993430 1.079841 5.060452 3.728284 1.807442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977907 3.4583562 2.2575107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9559982203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.916139030570E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015314095 -0.000464323 -0.005875392 2 1 -0.000731762 0.000046292 -0.000320544 3 1 -0.000659925 0.000037029 -0.000185486 4 6 -0.015314527 0.000450034 -0.005875527 5 1 -0.000731493 -0.000046990 -0.000320467 6 1 -0.000660228 -0.000037676 -0.000185642 7 6 0.001322305 -0.000842396 0.000195202 8 1 0.000049266 0.000153816 -0.000177093 9 6 0.001322416 0.000843664 0.000195821 10 1 0.000049518 -0.000153761 -0.000176983 11 6 0.013210989 0.005132695 0.005587052 12 6 0.013214191 -0.005120355 0.005587000 13 1 0.001846031 0.000512387 0.000826680 14 1 0.000275256 0.000431060 -0.000050693 15 1 0.000275655 -0.000430806 -0.000050675 16 1 0.001846402 -0.000510670 0.000826746 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314527 RMS 0.004608016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727232 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08979 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643148 0.665560 -0.312270 2 1 0 -2.024714 1.258911 0.507652 3 1 0 -1.329321 1.255196 -1.163956 4 6 0 -1.642491 -0.666961 -0.312425 5 1 0 -2.023493 -1.260880 0.507348 6 1 0 -1.328054 -1.256090 -1.164237 7 6 0 1.238437 -0.730067 -0.274208 8 1 0 1.805762 -1.200638 -1.079733 9 6 0 1.237771 0.731119 -0.274253 10 1 0 1.804628 1.202157 -1.079834 11 6 0 0.500238 1.466588 0.570501 12 6 0 0.501530 -1.466157 0.570552 13 1 0 0.395006 2.537717 0.484115 14 1 0 0.005947 1.056763 1.443343 15 1 0 0.006820 -1.056732 1.443344 16 1 0 0.397272 -2.537385 0.484219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081633 0.000000 3 H 1.082371 1.810485 0.000000 4 C 1.332520 2.127816 2.125528 0.000000 5 H 2.127817 2.519791 3.099318 1.081633 0.000000 6 H 2.125528 3.099318 2.511286 1.082371 1.810485 7 C 3.201992 3.900704 3.365457 2.881872 3.395995 8 H 3.995832 4.820967 3.983336 3.572677 4.145558 9 C 2.881916 3.396137 2.766983 3.201874 3.900616 10 H 3.572709 4.145744 3.135527 3.995641 4.820810 11 C 2.452557 2.534258 2.529884 3.150060 3.716489 12 C 3.150116 3.716431 3.710296 2.452588 2.534142 13 H 2.879804 2.736959 2.708191 3.880184 4.503223 14 H 2.440232 2.244987 2.936039 2.961637 3.219656 15 H 2.961564 3.219449 3.732063 2.440261 2.244980 16 H 3.880278 4.503157 4.481214 2.879889 2.736806 6 7 8 9 10 6 H 0.000000 7 C 2.766898 0.000000 8 H 3.135446 1.091863 0.000000 9 C 3.365194 1.461186 2.168663 0.000000 10 H 3.982938 2.168662 2.402795 1.091863 0.000000 11 C 3.710113 2.466529 3.397317 1.341074 2.120133 12 C 2.530019 1.341074 2.120132 2.466529 3.397313 13 H 4.480956 3.459024 4.290822 2.132879 2.493330 14 H 3.732066 2.767991 3.834202 2.138590 3.102066 15 H 2.936172 2.138592 3.102067 2.767994 3.834204 16 H 2.708482 2.132878 2.493328 3.459022 4.290814 11 12 13 14 15 11 C 0.000000 12 C 2.932745 0.000000 13 H 1.079747 4.006223 0.000000 14 H 1.083575 2.715233 1.806851 0.000000 15 H 2.715228 1.083574 3.740437 2.113495 0.000000 16 H 4.006226 1.079747 5.075102 3.740448 1.806850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725532 3.4028713 2.2305720 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6193554168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.891748983331E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 -0.013941118 -0.000320020 -0.005294210 2 1 -0.000766496 0.000036698 -0.000321993 3 1 -0.000681551 0.000028061 -0.000202756 4 6 -0.013941425 0.000307063 -0.005294357 5 1 -0.000766268 -0.000037428 -0.000321940 6 1 -0.000681794 -0.000028709 -0.000202893 7 6 0.001340190 -0.000613989 0.000217520 8 1 0.000066954 0.000136090 -0.000140087 9 6 0.001340371 0.000615237 0.000218055 10 1 0.000067177 -0.000136021 -0.000139990 11 6 0.011907111 0.004438224 0.004977921 12 6 0.011909888 -0.004427134 0.004977885 13 1 0.001749604 0.000441106 0.000753982 14 1 0.000323534 0.000426563 0.000009404 15 1 0.000323915 -0.000426262 0.000009419 16 1 0.001749908 -0.000439480 0.000754039 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941425 RMS 0.004164839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442485 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35110 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661244 0.665095 -0.319096 2 1 0 -2.037038 1.259491 0.502549 3 1 0 -1.340167 1.255693 -1.167272 4 6 0 -1.660588 -0.666512 -0.319252 5 1 0 -2.035815 -1.261471 0.502246 6 1 0 -1.338903 -1.256596 -1.167555 7 6 0 1.240271 -0.730801 -0.273901 8 1 0 1.806965 -1.198599 -1.081857 9 6 0 1.239605 0.731854 -0.273944 10 1 0 1.805834 1.200118 -1.081957 11 6 0 0.515622 1.472172 0.576884 12 6 0 0.516918 -1.471726 0.576935 13 1 0 0.422205 2.544738 0.495612 14 1 0 0.011157 1.063345 1.443988 15 1 0 0.012035 -1.063309 1.443989 16 1 0 0.424476 -2.544381 0.495717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081494 0.000000 3 H 1.082266 1.809405 0.000000 4 C 1.331607 2.127572 2.125248 0.000000 5 H 2.127572 2.520963 3.099570 1.081495 0.000000 6 H 2.125248 3.099570 2.512289 1.082265 1.809405 7 C 3.220148 3.912146 3.376822 2.901925 3.408335 8 H 4.010440 4.830001 3.991902 3.590070 4.156957 9 C 2.901969 3.408480 2.779868 3.220031 3.912058 10 H 3.590103 4.157145 3.147648 4.010251 4.829844 11 C 2.488554 2.562584 2.555954 3.180082 3.740081 12 C 3.180136 3.740023 3.732270 2.488584 2.562465 13 H 2.921912 2.774849 2.744591 3.913331 4.530909 14 H 2.462518 2.262716 2.946481 2.982642 3.237552 15 H 2.982568 3.237346 3.744984 2.462546 2.262706 16 H 3.913423 4.530843 4.507777 2.921995 2.774694 6 7 8 9 10 6 H 0.000000 7 C 2.779787 0.000000 8 H 3.147570 1.092141 0.000000 9 C 3.376564 1.462655 2.168241 0.000000 10 H 3.991509 2.168240 2.398717 1.092140 0.000000 11 C 3.732092 2.470231 3.398824 1.340198 2.119060 12 C 2.556091 1.340199 2.119059 2.470231 3.398821 13 H 4.507524 3.462735 4.291682 2.132348 2.492219 14 H 3.744989 2.771429 3.836822 2.137817 3.101607 15 H 2.946618 2.137818 3.101608 2.771431 3.836824 16 H 2.744881 2.132347 2.492217 3.462734 4.291675 11 12 13 14 15 11 C 0.000000 12 C 2.943899 0.000000 13 H 1.079689 4.018404 0.000000 14 H 1.083279 2.726566 1.806350 0.000000 15 H 2.726561 1.083279 3.753087 2.126654 0.000000 16 H 4.018407 1.079689 5.089119 3.753097 1.806350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486345 3.3476743 2.2038191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2813840125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.869643926886E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.012601657 -0.000221260 -0.004730126 2 1 -0.000770672 0.000028360 -0.000312201 3 1 -0.000674512 0.000020809 -0.000207174 4 6 -0.012601885 0.000209586 -0.004730284 5 1 -0.000770485 -0.000029092 -0.000312165 6 1 -0.000674707 -0.000021439 -0.000207294 7 6 0.001350656 -0.000445844 0.000243680 8 1 0.000075961 0.000119402 -0.000111775 9 6 0.001350868 0.000447079 0.000244137 10 1 0.000076156 -0.000119327 -0.000111691 11 6 0.010651761 0.003784051 0.004393087 12 6 0.010654126 -0.003774156 0.004393067 13 1 0.001616436 0.000368547 0.000672327 14 1 0.000350463 0.000405253 0.000052013 15 1 0.000350817 -0.000404925 0.000052027 16 1 0.001616673 -0.000367045 0.000672373 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601885 RMS 0.003736580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61241 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679393 0.664724 -0.325857 2 1 0 -2.050621 1.259973 0.497085 3 1 0 -1.351943 1.256104 -1.170931 4 6 0 -1.678737 -0.666159 -0.326013 5 1 0 -2.049394 -1.261967 0.496783 6 1 0 -1.350683 -1.257019 -1.171216 7 6 0 1.242332 -0.731384 -0.273528 8 1 0 1.808404 -1.196616 -1.083771 9 6 0 1.241667 0.732440 -0.273571 10 1 0 1.807277 1.198137 -1.083869 11 6 0 0.530875 1.477430 0.583140 12 6 0 0.532174 -1.476970 0.583191 13 1 0 0.449846 2.551345 0.506910 14 1 0 0.017342 1.070199 1.445300 15 1 0 0.018227 -1.070158 1.445301 16 1 0 0.452121 -2.550962 0.507015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.082176 1.808437 0.000000 4 C 1.330883 2.127386 2.125036 0.000000 5 H 2.127387 2.521940 3.099740 1.081372 0.000000 6 H 2.125036 3.099740 2.513123 1.082175 1.808436 7 C 3.238570 3.924652 3.389058 2.922269 3.422040 8 H 4.025388 4.840042 4.001404 3.607733 4.169536 9 C 2.922313 3.422187 2.793975 3.238455 3.924562 10 H 3.607767 4.169726 3.160951 4.025200 4.839884 11 C 2.524292 2.592067 2.582780 3.209971 3.764245 12 C 3.210023 3.764186 3.754535 2.524320 2.591946 13 H 2.964203 2.814262 2.781950 3.946766 4.559348 14 H 2.486024 2.282892 2.958744 3.004858 3.257312 15 H 3.004784 3.257108 3.759459 2.486052 2.282878 16 H 3.946855 4.559281 4.534745 2.964283 2.814106 6 7 8 9 10 6 H 0.000000 7 C 2.793898 0.000000 8 H 3.160875 1.092416 0.000000 9 C 3.388804 1.463824 2.167688 0.000000 10 H 4.001016 2.167687 2.394753 1.092416 0.000000 11 C 3.754362 2.473643 3.400175 1.339473 2.118048 12 C 2.582919 1.339474 2.118047 2.473644 3.400173 13 H 4.534495 3.466040 4.292221 2.131795 2.490857 14 H 3.759467 2.775009 3.839603 2.137187 3.101118 15 H 2.958883 2.137188 3.101118 2.775011 3.839605 16 H 2.782239 2.131794 2.490855 3.466039 4.292215 11 12 13 14 15 11 C 0.000000 12 C 2.954400 0.000000 13 H 1.079662 4.029878 0.000000 14 H 1.082992 2.737947 1.805942 0.000000 15 H 2.737943 1.082992 3.765920 2.140357 0.000000 16 H 4.029881 1.079662 5.102308 3.765929 1.805942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261070 3.2928049 2.1772711 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9434657771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.849775797446E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011324388 -0.000152896 -0.004195016 2 1 -0.000753343 0.000021299 -0.000295223 3 1 -0.000648092 0.000015099 -0.000202447 4 6 -0.011324561 0.000142435 -0.004195183 5 1 -0.000753193 -0.000022013 -0.000295202 6 1 -0.000648248 -0.000015695 -0.000202552 7 6 0.001358949 -0.000323377 0.000268148 8 1 0.000078841 0.000103637 -0.000090490 9 6 0.001359166 0.000324605 0.000268531 10 1 0.000079009 -0.000103562 -0.000090419 11 6 0.009463637 0.003181072 0.003845417 12 6 0.009465612 -0.003172299 0.003845409 13 1 0.001460183 0.000299363 0.000587788 14 1 0.000362874 0.000372063 0.000081699 15 1 0.000363196 -0.000371723 0.000081713 16 1 0.001460359 -0.000298009 0.000587825 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324561 RMS 0.003331238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320831 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87373 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697631 0.664425 -0.332555 2 1 0 -2.065342 1.260365 0.491326 3 1 0 -1.364495 1.256446 -1.174855 4 6 0 -1.696975 -0.665876 -0.332711 5 1 0 -2.064112 -1.262372 0.491024 6 1 0 -1.363237 -1.257371 -1.175142 7 6 0 1.244664 -0.731849 -0.273079 8 1 0 1.810031 -1.194698 -1.085540 9 6 0 1.243999 0.732907 -0.273121 10 1 0 1.808906 1.196221 -1.085636 11 6 0 0.546009 1.482345 0.589267 12 6 0 0.547311 -1.481871 0.589318 13 1 0 0.477547 2.557464 0.517886 14 1 0 0.024460 1.077156 1.447224 15 1 0 0.025350 -1.077108 1.447225 16 1 0 0.479825 -2.557055 0.517993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081265 0.000000 3 H 1.082099 1.807584 0.000000 4 C 1.330302 2.127237 2.124870 0.000000 5 H 2.127237 2.522737 3.099848 1.081266 0.000000 6 H 2.124870 3.099848 2.513817 1.082098 1.807583 7 C 3.257333 3.938193 3.402092 2.942983 3.437049 8 H 4.040670 4.851015 4.011695 3.625671 4.183194 9 C 2.943027 3.437198 2.809174 3.257219 3.938103 10 H 3.625706 4.183386 3.175226 4.040484 4.850856 11 C 2.559819 2.622598 2.610208 3.239735 3.788913 12 C 3.239784 3.788854 3.776995 2.559845 2.622475 13 H 3.006367 2.854724 2.819776 3.980199 4.588234 14 H 2.510689 2.305337 2.972648 3.028147 3.278696 15 H 3.028072 3.278493 3.775241 2.510715 2.305320 16 H 3.980286 4.588167 4.561802 3.006445 2.854566 6 7 8 9 10 6 H 0.000000 7 C 2.809099 0.000000 8 H 3.175151 1.092685 0.000000 9 C 3.401842 1.464757 2.167043 0.000000 10 H 4.011311 2.167043 2.390919 1.092685 0.000000 11 C 3.776825 2.476775 3.401365 1.338865 2.117092 12 C 2.610347 1.338865 2.117092 2.476775 3.401363 13 H 4.561556 3.468959 4.292459 2.131232 2.489335 14 H 3.775252 2.778640 3.842457 2.136673 3.100614 15 H 2.972790 2.136674 3.100614 2.778642 3.842458 16 H 2.820064 2.131231 2.489333 3.468958 4.292454 11 12 13 14 15 11 C 0.000000 12 C 2.964217 0.000000 13 H 1.079658 4.040569 0.000000 14 H 1.082720 2.749181 1.805621 0.000000 15 H 2.749178 1.082720 3.778659 2.154265 0.000000 16 H 4.040571 1.079658 5.114519 3.778667 1.805620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050260 3.2382652 2.1509322 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6065106284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832051356597E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-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 -0.010124274 -0.000105139 -0.003695008 2 1 -0.000721323 0.000015502 -0.000274007 3 1 -0.000609287 0.000010707 -0.000191495 4 6 -0.010124408 0.000095809 -0.003695181 5 1 -0.000721205 -0.000016185 -0.000273998 6 1 -0.000609411 -0.000011262 -0.000191586 7 6 0.001366645 -0.000234716 0.000287577 8 1 0.000077614 0.000088702 -0.000074559 9 6 0.001366854 0.000235943 0.000287893 10 1 0.000077757 -0.000088629 -0.000074499 11 6 0.008352057 0.002632819 0.003340810 12 6 0.008353669 -0.002625090 0.003340812 13 1 0.001292138 0.000236544 0.000504698 14 1 0.000365315 0.000331083 0.000101902 15 1 0.000365599 -0.000330740 0.000101917 16 1 0.001292261 -0.000235347 0.000504724 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124408 RMS 0.002952907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372644 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13504 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715994 0.664181 -0.339192 2 1 0 -2.081116 1.260674 0.485320 3 1 0 -1.377702 1.256729 -1.178978 4 6 0 -1.715339 -0.665649 -0.339349 5 1 0 -2.079884 -1.262696 0.485018 6 1 0 -1.376447 -1.257667 -1.179267 7 6 0 1.247314 -0.732220 -0.272546 8 1 0 1.811807 -1.192860 -1.087217 9 6 0 1.246649 0.733280 -0.272588 10 1 0 1.810686 1.194384 -1.087313 11 6 0 0.561029 1.486895 0.595267 12 6 0 0.562333 -1.486407 0.595318 13 1 0 0.504948 2.563036 0.528441 14 1 0 0.032503 1.084048 1.449727 15 1 0 0.033399 -1.083992 1.449729 16 1 0 0.507229 -2.562602 0.528548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081174 0.000000 3 H 1.082033 1.806846 0.000000 4 C 1.329830 2.127109 2.124739 0.000000 5 H 2.127109 2.523370 3.099911 1.081175 0.000000 6 H 2.124739 3.099911 2.514397 1.082033 1.806846 7 C 3.276518 3.952775 3.415881 2.964153 3.453339 8 H 4.056295 4.862875 4.022670 3.643901 4.197863 9 C 2.964198 3.453489 2.825378 3.276406 3.952684 10 H 3.643936 4.198057 3.190314 4.056110 4.862715 11 C 2.595170 2.654090 2.638105 3.269374 3.814030 12 C 3.269421 3.813971 3.799561 2.595195 2.653964 13 H 3.048118 2.895813 2.857636 4.013370 4.617301 14 H 2.536486 2.329949 2.988074 3.052406 3.301522 15 H 3.052331 3.301320 3.792134 2.536512 2.329928 16 H 4.013456 4.617233 4.588671 3.048194 2.895653 6 7 8 9 10 6 H 0.000000 7 C 2.825306 0.000000 8 H 3.190241 1.092946 0.000000 9 C 3.415636 1.465500 2.166342 0.000000 10 H 4.022291 2.166342 2.387245 1.092946 0.000000 11 C 3.799395 2.479629 3.402394 1.338351 2.116194 12 C 2.638246 1.338351 2.116194 2.479629 3.402392 13 H 4.588429 3.471513 4.292434 2.130675 2.487734 14 H 3.792146 2.782233 3.845299 2.136249 3.100110 15 H 2.988218 2.136250 3.100110 2.782235 3.845299 16 H 2.857923 2.130675 2.487732 3.471512 4.292430 11 12 13 14 15 11 C 0.000000 12 C 2.973303 0.000000 13 H 1.079671 4.050402 0.000000 14 H 1.082464 2.760068 1.805375 0.000000 15 H 2.760065 1.082464 3.791035 2.168040 0.000000 16 H 4.050404 1.079671 5.125639 3.791041 1.805374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854459 3.1840395 2.1248011 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2711610105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.816347983009E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 -0.009008313 -0.000071600 -0.003232902 2 1 -0.000679603 0.000010893 -0.000250615 3 1 -0.000563186 0.000007395 -0.000176550 4 6 -0.009008418 0.000063316 -0.003233079 5 1 -0.000679512 -0.000011536 -0.000250614 6 1 -0.000563285 -0.000007904 -0.000176628 7 6 0.001372851 -0.000170687 0.000299992 8 1 0.000073941 0.000074562 -0.000062496 9 6 0.001373044 0.000171914 0.000300248 10 1 0.000074061 -0.000074495 -0.000062447 11 6 0.007321414 0.002139523 0.002881453 12 6 0.007322692 -0.002132756 0.002881462 13 1 0.001121484 0.000181787 0.000426133 14 1 0.000360512 0.000285669 0.000114939 15 1 0.000360755 -0.000285330 0.000114954 16 1 0.001121564 -0.000180751 0.000426151 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008418 RMS 0.002603486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441017 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39636 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734517 0.663979 -0.345767 2 1 0 -2.097879 1.260909 0.479106 3 1 0 -1.391470 1.256966 -1.183241 4 6 0 -1.733861 -0.665465 -0.345924 5 1 0 -2.096645 -1.262947 0.478804 6 1 0 -1.390218 -1.257916 -1.183531 7 6 0 1.250337 -0.732515 -0.271927 8 1 0 1.813713 -1.191124 -1.088846 9 6 0 1.249673 0.733578 -0.271968 10 1 0 1.812595 1.192650 -1.088941 11 6 0 0.575928 1.491051 0.601138 12 6 0 0.577235 -1.490550 0.601189 13 1 0 0.531718 2.568021 0.538494 14 1 0 0.041478 1.090707 1.452786 15 1 0 0.042380 -1.090642 1.452788 16 1 0 0.534002 -2.567562 0.538601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081977 1.806218 0.000000 4 C 1.329444 2.126993 2.124634 0.000000 5 H 2.126993 2.523856 3.099939 1.081098 0.000000 6 H 2.124634 3.099939 2.514882 1.081977 1.806218 7 C 3.296210 3.968418 3.430404 2.985869 3.470914 8 H 4.072286 4.875602 4.034261 3.662450 4.213501 9 C 2.985913 3.471066 2.842533 3.296099 3.968326 10 H 3.662485 4.213696 3.206098 4.072102 4.875442 11 C 2.630367 2.686467 2.666357 3.298881 3.839547 12 C 3.298927 3.839487 3.822150 2.630391 2.686339 13 H 3.089193 2.937150 2.895149 4.046044 4.646307 14 H 2.563406 2.356666 3.004933 3.077552 3.325643 15 H 3.077477 3.325441 3.809966 2.563431 2.356643 16 H 4.046127 4.646238 4.615105 3.089266 2.936988 6 7 8 9 10 6 H 0.000000 7 C 2.842463 0.000000 8 H 3.206026 1.093194 0.000000 9 C 3.430163 1.466093 2.165620 0.000000 10 H 4.033885 2.165619 2.383775 1.093194 0.000000 11 C 3.821988 2.482200 3.403267 1.337914 2.115361 12 C 2.666499 1.337914 2.115361 2.482200 3.403265 13 H 4.614867 3.473720 4.292193 2.130139 2.486128 14 H 3.809980 2.785698 3.848047 2.135896 3.099616 15 H 3.005079 2.135897 3.099617 2.785699 3.848047 16 H 2.895434 2.130138 2.486127 3.473720 4.292189 11 12 13 14 15 11 C 0.000000 12 C 2.981601 0.000000 13 H 1.079695 4.059310 0.000000 14 H 1.082228 2.770404 1.805193 0.000000 15 H 2.770401 1.082228 3.802788 2.181349 0.000000 16 H 4.059312 1.079695 5.135583 3.802794 1.805193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674275 3.1301101 2.0988780 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9379371959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.802524214726E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 -0.007978862 -0.000048024 -0.002809598 2 1 -0.000631850 0.000007343 -0.000226463 3 1 -0.000513442 0.000004934 -0.000159297 4 6 -0.007978942 0.000040699 -0.002809775 5 1 -0.000631781 -0.000007941 -0.000226468 6 1 -0.000513518 -0.000005395 -0.000159365 7 6 0.001375201 -0.000124385 0.000304342 8 1 0.000069171 0.000061268 -0.000053036 9 6 0.001375374 0.000125612 0.000304544 10 1 0.000069270 -0.000061207 -0.000052995 11 6 0.006373565 0.001700477 0.002467540 12 6 0.006374542 -0.001694591 0.002467553 13 1 0.000955543 0.000135747 0.000354281 14 1 0.000349971 0.000238603 0.000122216 15 1 0.000350170 -0.000238275 0.000122229 16 1 0.000955588 -0.000134865 0.000354292 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978942 RMS 0.002283639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65767 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753226 0.663812 -0.352275 2 1 0 -2.115582 1.261078 0.472715 3 1 0 -1.405724 1.257165 -1.187588 4 6 0 -1.752571 -0.665315 -0.352432 5 1 0 -2.114346 -1.263133 0.472413 6 1 0 -1.404474 -1.258127 -1.187880 7 6 0 1.253791 -0.732749 -0.271220 8 1 0 1.815749 -1.189516 -1.090455 9 6 0 1.253128 0.733815 -0.271261 10 1 0 1.814633 1.191044 -1.090548 11 6 0 0.590692 1.494779 0.606876 12 6 0 0.592001 -1.494264 0.606927 13 1 0 0.557558 2.572389 0.547990 14 1 0 0.051391 1.096964 1.456378 15 1 0 0.052298 -1.096890 1.456380 16 1 0 0.559844 -2.571906 0.548097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081930 1.805691 0.000000 4 C 1.329127 2.126883 2.124550 0.000000 5 H 2.126884 2.524211 3.099943 1.081035 0.000000 6 H 2.124551 3.099943 2.515292 1.081930 1.805690 7 C 3.316490 3.985155 3.445651 3.008215 3.489791 8 H 4.088682 4.889199 4.046427 3.681355 4.230085 9 C 3.008260 3.489944 2.860602 3.316381 3.985063 10 H 3.681391 4.230281 3.222497 4.088499 4.889039 11 C 2.665414 2.719657 2.694855 3.328237 3.865409 12 C 3.328281 3.865349 3.844678 2.665436 2.719527 13 H 3.129356 2.978402 2.931983 4.078012 4.675041 14 H 2.591425 2.385434 3.023144 3.103497 3.350919 15 H 3.103421 3.350718 3.828573 2.591450 2.385408 16 H 4.078092 4.674971 4.640889 3.129426 2.978239 6 7 8 9 10 6 H 0.000000 7 C 2.860535 0.000000 8 H 3.222426 1.093424 0.000000 9 C 3.445413 1.466564 2.164907 0.000000 10 H 4.046055 2.164907 2.380561 1.093424 0.000000 11 C 3.844520 2.484480 3.403989 1.337540 2.114601 12 C 2.694997 1.337540 2.114600 2.484480 3.403987 13 H 4.640654 3.475599 4.291792 2.129635 2.484584 14 H 3.828589 2.788945 3.850624 2.135600 3.099146 15 H 3.023292 2.135600 3.099146 2.788946 3.850624 16 H 2.932265 2.129634 2.484583 3.475598 4.291789 11 12 13 14 15 11 C 0.000000 12 C 2.989044 0.000000 13 H 1.079726 4.067226 0.000000 14 H 1.082014 2.779980 1.805063 0.000000 15 H 2.779977 1.082014 3.813669 2.193854 0.000000 16 H 4.067227 1.079726 5.144296 3.813674 1.805063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510393 3.0764687 2.0731679 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6073351419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.790427215399E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007035594 -0.000031501 -0.002424921 2 1 -0.000580811 0.000004692 -0.000202527 3 1 -0.000462666 0.000003122 -0.000141001 4 6 -0.007035656 0.000025053 -0.002425095 5 1 -0.000580761 -0.000005242 -0.000202537 6 1 -0.000462724 -0.000003535 -0.000141059 7 6 0.001370623 -0.000090754 0.000300371 8 1 0.000064366 0.000048944 -0.000045150 9 6 0.001370774 0.000091977 0.000300528 10 1 0.000064447 -0.000048889 -0.000045118 11 6 0.005509061 0.001315003 0.002098096 12 6 0.005509770 -0.001309919 0.002098110 13 1 0.000799985 0.000098300 0.000290603 14 1 0.000334512 0.000192237 0.000124539 15 1 0.000334670 -0.000191923 0.000124552 16 1 0.000800004 -0.000097564 0.000290610 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035656 RMS 0.001993285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520727 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91897 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772144 0.663672 -0.358705 2 1 0 -2.134178 1.261190 0.466176 3 1 0 -1.420396 1.257333 -1.191968 4 6 0 -1.771489 -0.665192 -0.358863 5 1 0 -2.132941 -1.263263 0.465874 6 1 0 -1.419147 -1.258308 -1.192262 7 6 0 1.257733 -0.732934 -0.270430 8 1 0 1.817936 -1.188066 -1.092052 9 6 0 1.257070 0.734004 -0.270471 10 1 0 1.816823 1.189596 -1.092144 11 6 0 0.605297 1.498042 0.612477 12 6 0 0.606608 -1.497514 0.612528 13 1 0 0.582214 2.576124 0.556901 14 1 0 0.062219 1.102655 1.460463 15 1 0 0.063131 -1.102571 1.460465 16 1 0 0.584501 -2.575618 0.557009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080984 0.000000 3 H 1.081890 1.805254 0.000000 4 C 1.328864 2.126777 2.124484 0.000000 5 H 2.126778 2.524454 3.099929 1.080985 0.000000 6 H 2.124484 3.099929 2.515641 1.081890 1.805254 7 C 3.337433 4.003022 3.461613 3.031270 3.509994 8 H 4.105534 4.903687 4.059157 3.700668 4.247613 9 C 3.031315 3.510148 2.879558 3.337324 4.002930 10 H 3.700704 4.247811 3.239465 4.105353 4.903526 11 C 2.700295 2.753584 2.723489 3.357409 3.891561 12 C 3.357451 3.891500 3.867056 2.700316 2.753453 13 H 3.168408 3.019283 2.967861 4.109096 4.703323 14 H 2.620490 2.416174 3.042607 3.130130 3.377203 15 H 3.130053 3.377003 3.847779 2.620513 2.416146 16 H 4.109174 4.703251 4.665838 3.168477 3.019118 6 7 8 9 10 6 H 0.000000 7 C 2.879492 0.000000 8 H 3.239396 1.093634 0.000000 9 C 3.461378 1.466938 2.164236 0.000000 10 H 4.058788 2.164236 2.377663 1.093634 0.000000 11 C 3.866901 2.486454 3.404569 1.337221 2.113922 12 C 2.723631 1.337221 2.113922 2.486455 3.404568 13 H 4.665607 3.477164 4.291292 2.129174 2.483157 14 H 3.847797 2.791887 3.852958 2.135347 3.098709 15 H 3.042756 2.135347 3.098709 2.791888 3.852958 16 H 2.968141 2.129174 2.483156 3.477164 4.291289 11 12 13 14 15 11 C 0.000000 12 C 2.995556 0.000000 13 H 1.079760 4.074090 0.000000 14 H 1.081825 2.788590 1.804973 0.000000 15 H 2.788588 1.081825 3.823438 2.205227 0.000000 16 H 4.074091 1.079760 5.151743 3.823442 1.804973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363535 3.0231261 2.0476827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798811497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.779898524094E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006176672 -0.000020001 -0.002078082 2 1 -0.000528615 0.000002769 -0.000179499 3 1 -0.000412694 0.000001790 -0.000122592 4 6 -0.006176722 0.000014345 -0.002078251 5 1 -0.000528580 -0.000003268 -0.000179512 6 1 -0.000412739 -0.000002156 -0.000122642 7 6 0.001356009 -0.000066134 0.000288613 8 1 0.000060308 0.000037774 -0.000038066 9 6 0.001356141 0.000067342 0.000288732 10 1 0.000060372 -0.000037723 -0.000038041 11 6 0.004727682 0.000982706 0.001771364 12 6 0.004728158 -0.000978343 0.001771377 13 1 0.000658925 0.000068762 0.000235863 14 1 0.000314692 0.000148579 0.000122430 15 1 0.000314811 -0.000148283 0.000122441 16 1 0.000658926 -0.000068157 0.000235866 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176722 RMS 0.001731858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508041 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18028 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791282 0.663554 -0.365045 2 1 0 -2.153627 1.261256 0.459517 3 1 0 -1.435420 1.257476 -1.196328 4 6 0 -1.790627 -0.665091 -0.365203 5 1 0 -2.152388 -1.263347 0.459214 6 1 0 -1.434173 -1.258465 -1.196624 7 6 0 1.262213 -0.733080 -0.269564 8 1 0 1.820328 -1.186804 -1.093628 9 6 0 1.261550 0.734153 -0.269605 10 1 0 1.819216 1.188335 -1.093719 11 6 0 0.619712 1.500807 0.617929 12 6 0 0.621024 -1.500265 0.617980 13 1 0 0.605493 2.579220 0.565234 14 1 0 0.073904 1.107632 1.464980 15 1 0 0.074820 -1.107537 1.464983 16 1 0 0.607780 -2.578693 0.565342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080945 0.000000 3 H 1.081856 1.804898 0.000000 4 C 1.328645 2.126674 2.124431 0.000000 5 H 2.126675 2.524602 3.099905 1.080946 0.000000 6 H 2.124431 3.099904 2.515941 1.081856 1.804898 7 C 3.359096 4.022050 3.478279 3.055094 3.531543 8 H 4.122909 4.919102 4.072462 3.720454 4.266104 9 C 3.055139 3.531697 2.899367 3.358989 4.021959 10 H 3.720491 4.266303 3.256987 4.122729 4.918941 11 C 2.734981 2.788169 2.752146 3.386355 3.917942 12 C 3.386394 3.917881 3.889191 2.735000 2.788037 13 H 3.206201 3.059566 3.002571 4.139161 4.731011 14 H 2.650493 2.448765 3.063180 3.157308 3.404333 15 H 3.157230 3.404132 3.867388 2.650515 2.448735 16 H 4.139237 4.730938 4.689812 3.206266 3.059400 6 7 8 9 10 6 H 0.000000 7 C 2.899304 0.000000 8 H 3.256918 1.093818 0.000000 9 C 3.478047 1.467233 2.163636 0.000000 10 H 4.072095 2.163636 2.375139 1.093818 0.000000 11 C 3.889039 2.488112 3.405019 1.336948 2.113336 12 C 2.752288 1.336948 2.113336 2.488112 3.405018 13 H 4.689584 3.478433 4.290755 2.128765 2.481896 14 H 3.867408 2.794448 3.854984 2.135128 3.098317 15 H 3.063330 2.135129 3.098317 2.794449 3.854984 16 H 3.002848 2.128764 2.481896 3.478433 4.290753 11 12 13 14 15 11 C 0.000000 12 C 3.001072 0.000000 13 H 1.079793 4.079855 0.000000 14 H 1.081660 2.796046 1.804910 0.000000 15 H 2.796045 1.081660 3.831884 2.215169 0.000000 16 H 4.079856 1.079793 5.157913 3.831888 1.804910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234353 2.9701178 2.0224401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561437642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.770778893979E-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 -0.005399400 -0.000012050 -0.001767899 2 1 -0.000476935 0.000001406 -0.000157874 3 1 -0.000364780 0.000000802 -0.000104737 4 6 -0.005399435 0.000007113 -0.001768058 5 1 -0.000476910 -0.000001857 -0.000157889 6 1 -0.000364813 -0.000001125 -0.000104779 7 6 0.001328871 -0.000047948 0.000270429 8 1 0.000057456 0.000027953 -0.000031300 9 6 0.001328988 0.000049132 0.000270520 10 1 0.000057504 -0.000027905 -0.000031282 11 6 0.004028480 0.000703222 0.001484903 12 6 0.004028766 -0.000699506 0.001484917 13 1 0.000534973 0.000046109 0.000190139 14 1 0.000291095 0.000109293 0.000116380 15 1 0.000291179 -0.000109019 0.000116389 16 1 0.000534961 -0.000045619 0.000190140 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399435 RMS 0.001498388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463428 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44158 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810640 0.663454 -0.371274 2 1 0 -2.173888 1.261282 0.452761 3 1 0 -1.450731 1.257599 -1.200616 4 6 0 -1.809986 -0.665009 -0.371433 5 1 0 -2.172648 -1.263392 0.452457 6 1 0 -1.449485 -1.258601 -1.200914 7 6 0 1.267270 -0.733193 -0.268632 8 1 0 1.823002 -1.185752 -1.095149 9 6 0 1.266608 0.734271 -0.268672 10 1 0 1.821892 1.187286 -1.095240 11 6 0 0.633902 1.503049 0.623220 12 6 0 0.635215 -1.502494 0.623271 13 1 0 0.627273 2.581686 0.573020 14 1 0 0.086339 1.111772 1.469838 15 1 0 0.087258 -1.111666 1.469841 16 1 0 0.629561 -2.581139 0.573128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804612 0.000000 4 C 1.328462 2.126573 2.124389 0.000000 5 H 2.126574 2.524674 3.099873 1.080917 0.000000 6 H 2.124389 3.099872 2.516201 1.081828 1.804612 7 C 3.381522 4.042264 3.495622 3.079727 3.554450 8 H 4.140883 4.935497 4.086369 3.740794 4.285596 9 C 3.079772 3.554605 2.919987 3.381416 4.042173 10 H 3.740831 4.285795 3.275074 4.140704 4.935336 11 C 2.769427 2.823330 2.780704 3.415025 3.944500 12 C 3.415063 3.944437 3.910990 2.769445 2.823197 13 H 3.242642 3.099102 3.035966 4.168123 4.758016 14 H 2.681271 2.483027 3.084667 3.184851 3.432126 15 H 3.184772 3.431925 3.887180 2.681292 2.482995 16 H 4.168196 4.757942 4.712716 3.242706 3.098934 6 7 8 9 10 6 H 0.000000 7 C 2.919924 0.000000 8 H 3.275006 1.093974 0.000000 9 C 3.495393 1.467464 2.163129 0.000000 10 H 4.086005 2.163129 2.373038 1.093974 0.000000 11 C 3.910841 2.489444 3.405349 1.336715 2.112849 12 C 2.780846 1.336715 2.112849 2.489445 3.405348 13 H 4.712491 3.479425 4.290238 2.128412 2.480838 14 H 3.887202 2.796564 3.856653 2.134938 3.097979 15 H 3.084818 2.134938 3.097979 2.796565 3.856654 16 H 3.036241 2.128412 2.480838 3.479425 4.290237 11 12 13 14 15 11 C 0.000000 12 C 3.005543 0.000000 13 H 1.079825 4.084497 0.000000 14 H 1.081520 2.802201 1.804865 0.000000 15 H 2.802199 1.081520 3.838847 2.223438 0.000000 16 H 4.084497 1.079825 5.162825 3.838850 1.804865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123290 2.9175056 1.9974601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6367026792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.762912579855E-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 -0.004700495 -0.000006584 -0.001492883 2 1 -0.000427093 0.000000453 -0.000138005 3 1 -0.000319717 0.000000051 -0.000087863 4 6 -0.004700520 0.000002290 -0.001493033 5 1 -0.000427077 -0.000000857 -0.000138021 6 1 -0.000319742 -0.000000333 -0.000087899 7 6 0.001287866 -0.000034408 0.000247901 8 1 0.000055942 0.000019645 -0.000024654 9 6 0.001287963 0.000035554 0.000247967 10 1 0.000055978 -0.000019600 -0.000024640 11 6 0.003409603 0.000475723 0.001235670 12 6 0.003409734 -0.000472576 0.001235681 13 1 0.000429259 0.000029191 0.000152851 14 1 0.000264502 0.000075639 0.000107033 15 1 0.000264555 -0.000075390 0.000107041 16 1 0.000429240 -0.000028798 0.000152852 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700520 RMS 0.001291540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400310 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70288 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830213 0.663368 -0.377372 2 1 0 -2.194928 1.261277 0.445930 3 1 0 -1.466253 1.257706 -1.204776 4 6 0 -1.829558 -0.664941 -0.377532 5 1 0 -2.193688 -1.263407 0.445626 6 1 0 -1.465009 -1.258722 -1.205075 7 6 0 1.272932 -0.733280 -0.267642 8 1 0 1.826063 -1.184927 -1.096565 9 6 0 1.272270 0.734363 -0.267682 10 1 0 1.824955 1.186463 -1.096655 11 6 0 0.647832 1.504763 0.628331 12 6 0 0.649145 -1.504195 0.628382 13 1 0 0.647517 2.583547 0.580312 14 1 0 0.099365 1.115003 1.474916 15 1 0 0.100287 -1.114884 1.474920 16 1 0 0.649804 -2.582981 0.580420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081805 1.804387 0.000000 4 C 1.328309 2.126476 2.124357 0.000000 5 H 2.126476 2.524684 3.099838 1.080898 0.000000 6 H 2.124357 3.099838 2.516428 1.081805 1.804386 7 C 3.404728 4.063680 3.513599 3.105188 3.578720 8 H 4.159542 4.952936 4.100916 3.761777 4.306148 9 C 3.105233 3.578875 2.941351 3.404623 4.063589 10 H 3.761815 4.306348 3.293755 4.159364 4.952776 11 C 2.803585 2.858993 2.809034 3.443375 3.971193 12 C 3.443411 3.971130 3.932362 2.803601 2.858859 13 H 3.277711 3.137826 3.067966 4.195955 4.784311 14 H 2.712604 2.518728 3.106812 3.212555 3.460399 15 H 3.212475 3.460198 3.906917 2.712624 2.518695 16 H 4.196025 4.784235 4.734501 3.277772 3.137657 6 7 8 9 10 6 H 0.000000 7 C 2.941290 0.000000 8 H 3.293687 1.094099 0.000000 9 C 3.513373 1.467644 2.162732 0.000000 10 H 4.100554 2.162732 2.371390 1.094099 0.000000 11 C 3.932215 2.490453 3.405573 1.336517 2.112466 12 C 2.809175 1.336517 2.112466 2.490453 3.405572 13 H 4.734279 3.480160 4.289788 2.128119 2.480005 14 H 3.906941 2.798199 3.857937 2.134769 3.097701 15 H 3.106962 2.134770 3.097701 2.798200 3.857937 16 H 3.068239 2.128119 2.480005 3.480160 4.289787 11 12 13 14 15 11 C 0.000000 12 C 3.008957 0.000000 13 H 1.079852 4.088024 0.000000 14 H 1.081404 2.806968 1.804829 0.000000 15 H 2.806967 1.081404 3.844239 2.229886 0.000000 16 H 4.088025 1.079852 5.166528 3.844241 1.804829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030415 2.8653749 1.9727593 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3220817113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.756151079387E-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 -0.004076179 -0.000002814 -0.001251234 2 1 -0.000380101 -0.000000219 -0.000120131 3 1 -0.000277944 -0.000000547 -0.000072204 4 6 -0.004076197 -0.000000906 -0.001251373 5 1 -0.000380091 -0.000000140 -0.000120146 6 1 -0.000277961 0.000000303 -0.000072234 7 6 0.001233093 -0.000024271 0.000223517 8 1 0.000055610 0.000012942 -0.000018164 9 6 0.001233175 0.000025367 0.000223563 10 1 0.000055636 -0.000012897 -0.000018154 11 6 0.002867996 0.000298319 0.001020135 12 6 0.002868010 -0.000295671 0.001020144 13 1 0.000341556 0.000016917 0.000122890 14 1 0.000235918 0.000048380 0.000095249 15 1 0.000235947 -0.000048157 0.000095253 16 1 0.000341533 -0.000016604 0.000122890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076197 RMS 0.001109630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96417 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849985 0.663294 -0.383313 2 1 0 -2.216729 1.261248 0.439040 3 1 0 -1.481900 1.257798 -1.208746 4 6 0 -1.849331 -0.664885 -0.383474 5 1 0 -2.215488 -1.263399 0.438734 6 1 0 -1.480656 -1.258827 -1.209048 7 6 0 1.279210 -0.733347 -0.266600 8 1 0 1.829635 -1.184328 -1.097808 9 6 0 1.278549 0.734435 -0.266639 10 1 0 1.828528 1.185867 -1.097898 11 6 0 0.661468 1.505966 0.633238 12 6 0 0.662781 -1.505386 0.633289 13 1 0 0.666264 2.584848 0.587163 14 1 0 0.112786 1.117311 1.480073 15 1 0 0.113709 -1.117180 1.480077 16 1 0 0.668550 -2.584265 0.587271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080886 0.000000 3 H 1.081786 1.804213 0.000000 4 C 1.328179 2.126381 2.124333 0.000000 5 H 2.126382 2.524647 3.099803 1.080887 0.000000 6 H 2.124333 3.099802 2.516626 1.081786 1.804213 7 C 3.428715 4.086310 3.532142 3.131471 3.604353 8 H 4.178972 4.971500 4.116133 3.783501 4.327844 9 C 3.131516 3.604508 2.963368 3.428611 4.086219 10 H 3.783540 4.328044 3.313065 4.178795 4.971339 11 C 2.837405 2.895103 2.836992 3.471370 3.998011 12 C 3.471404 3.997946 3.953219 2.837420 2.894968 13 H 3.311450 3.175768 3.098542 4.222690 4.809940 14 H 2.744232 2.555604 3.129299 3.240206 3.488987 15 H 3.240124 3.488785 3.926355 2.744251 2.555568 16 H 4.222758 4.809862 4.755162 3.311508 3.175598 6 7 8 9 10 6 H 0.000000 7 C 2.963309 0.000000 8 H 3.312998 1.094193 0.000000 9 C 3.531918 1.467783 2.162450 0.000000 10 H 4.115773 2.162450 2.370196 1.094193 0.000000 11 C 3.953075 2.491152 3.405704 1.336349 2.112185 12 C 2.837133 1.336349 2.112185 2.491152 3.405704 13 H 4.754942 3.480665 4.289434 2.127885 2.479402 14 H 3.926381 2.799348 3.858833 2.134620 3.097484 15 H 3.129450 2.134620 3.097484 2.799348 3.858833 16 H 3.098812 2.127885 2.479402 3.480665 4.289433 11 12 13 14 15 11 C 0.000000 12 C 3.011352 0.000000 13 H 1.079875 4.090495 0.000000 14 H 1.081311 2.810352 1.804796 0.000000 15 H 2.810351 1.081311 3.848067 2.234491 0.000000 16 H 4.090495 1.079875 5.169113 3.848069 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955270 2.8138270 1.9483446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0126645513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750356118115E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=9.36D-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 -0.003522150 -0.000000154 -0.001040810 2 1 -0.000336673 -0.000000726 -0.000104401 3 1 -0.000239628 -0.000001065 -0.000057828 4 6 -0.003522160 -0.000003057 -0.001040936 5 1 -0.000336667 0.000000408 -0.000104417 6 1 -0.000239641 0.000000855 -0.000057854 7 6 0.001166123 -0.000016664 0.000199715 8 1 0.000056095 0.000007833 -0.000012017 9 6 0.001166193 0.000017699 0.000199746 10 1 0.000056112 -0.000007788 -0.000012010 11 6 0.002399227 0.000167554 0.000834517 12 6 0.002399160 -0.000165338 0.000834524 13 1 0.000270515 0.000008359 0.000098848 14 1 0.000206497 0.000027715 0.000082035 15 1 0.000206507 -0.000027520 0.000082038 16 1 0.000270491 -0.000008111 0.000098848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522160 RMS 0.000950677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279295 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22547 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869938 0.663230 -0.389073 2 1 0 -2.239291 1.261203 0.432093 3 1 0 -1.497565 1.257878 -1.212457 4 6 0 -1.869284 -0.664839 -0.389233 5 1 0 -2.238050 -1.263375 0.431787 6 1 0 -1.496322 -1.258921 -1.212760 7 6 0 1.286104 -0.733398 -0.265502 8 1 0 1.833848 -1.183941 -1.098803 9 6 0 1.285443 0.734492 -0.265542 10 1 0 1.832742 1.185483 -1.098893 11 6 0 0.674786 1.506708 0.637911 12 6 0 0.676098 -1.506115 0.637962 13 1 0 0.683621 2.585656 0.593607 14 1 0 0.126379 1.118758 1.485155 15 1 0 0.127301 -1.118614 1.485159 16 1 0 0.685905 -2.585057 0.593715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804083 0.000000 4 C 1.328069 2.126292 2.124315 0.000000 5 H 2.126293 2.524578 3.099769 1.080882 0.000000 6 H 2.124315 3.099769 2.516799 1.081772 1.804082 7 C 3.453468 4.110168 3.551156 3.158557 3.631356 8 H 4.199260 4.991276 4.132034 3.806067 4.350789 9 C 3.158602 3.631511 2.985919 3.453365 4.110078 10 H 3.806105 4.350989 3.333029 4.199084 4.991115 11 C 2.870849 2.931634 2.864417 3.498990 4.024979 12 C 3.499022 4.024913 3.973477 2.870862 2.931499 13 H 3.343957 3.213048 3.127688 4.248413 4.835016 14 H 2.775881 2.593381 3.151770 3.267601 3.517764 15 H 3.267518 3.517561 3.945254 2.775898 2.593344 16 H 4.248479 4.834937 4.774720 3.344013 3.212877 6 7 8 9 10 6 H 0.000000 7 C 2.985860 0.000000 8 H 3.332962 1.094259 0.000000 9 C 3.550934 1.467890 2.162281 0.000000 10 H 4.131676 2.162281 2.369424 1.094259 0.000000 11 C 3.973335 2.491574 3.405759 1.336206 2.111998 12 C 2.864557 1.336206 2.111998 2.491574 3.405758 13 H 4.774503 3.480973 4.289188 2.127707 2.479016 14 H 3.945283 2.800044 3.859367 2.134486 3.097326 15 H 3.151920 2.134486 3.097326 2.800044 3.859367 16 H 3.127956 2.127706 2.479016 3.480973 4.289188 11 12 13 14 15 11 C 0.000000 12 C 3.012823 0.000000 13 H 1.079894 4.092018 0.000000 14 H 1.081239 2.812452 1.804762 0.000000 15 H 2.812451 1.081239 3.850451 2.237372 0.000000 16 H 4.092019 1.079894 5.170714 3.850452 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896796 2.7629699 1.9242082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7086258253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.745401625074E-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 -0.003033564 0.000001826 -0.000859140 2 1 -0.000297244 -0.000001169 -0.000090896 3 1 -0.000204769 -0.000001568 -0.000044669 4 6 -0.003033568 -0.000004589 -0.000859253 5 1 -0.000297240 0.000000889 -0.000090911 6 1 -0.000204778 0.000001389 -0.000044690 7 6 0.001089705 -0.000010964 0.000178376 8 1 0.000056948 0.000004202 -0.000006441 9 6 0.001089760 0.000011931 0.000178393 10 1 0.000056958 -0.000004156 -0.000006439 11 6 0.001997531 0.000078153 0.000675111 12 6 0.001997414 -0.000076307 0.000675115 13 1 0.000214037 0.000002756 0.000079312 14 1 0.000177399 0.000013281 0.000068410 15 1 0.000177396 -0.000013113 0.000068410 16 1 0.000214014 -0.000002560 0.000079313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033568 RMS 0.000812510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48677 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890055 0.663173 -0.394623 2 1 0 -2.262651 1.261146 0.425079 3 1 0 -1.513115 1.257946 -1.215824 4 6 0 -1.889401 -0.664801 -0.394785 5 1 0 -2.261409 -1.263340 0.424771 6 1 0 -1.511873 -1.259003 -1.216129 7 6 0 1.293602 -0.733436 -0.264339 8 1 0 1.838832 -1.183733 -1.099473 9 6 0 1.292942 0.734537 -0.264378 10 1 0 1.837727 1.185280 -1.099562 11 6 0 0.687764 1.507063 0.642312 12 6 0 0.689075 -1.506458 0.642363 13 1 0 0.699735 2.586061 0.599647 14 1 0 0.139912 1.119470 1.490007 15 1 0 0.140834 -1.119313 1.490011 16 1 0 0.702018 -2.585447 0.599756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803989 0.000000 4 C 1.327974 2.126208 2.124301 0.000000 5 H 2.126209 2.524486 3.099739 1.080884 0.000000 6 H 2.124301 3.099738 2.516950 1.081763 1.803989 7 C 3.478961 4.135286 3.570517 3.186415 3.659751 8 H 4.220484 5.012370 4.148601 3.829570 4.375116 9 C 3.186460 3.659906 3.008848 3.478859 4.135196 10 H 3.829608 4.375316 3.353646 4.220308 5.012210 11 C 2.903883 2.968605 2.891124 3.526236 4.052169 12 C 3.526267 4.052102 3.993049 2.903895 2.968469 13 H 3.375364 3.249862 3.155397 4.273245 4.859716 14 H 2.807277 2.631816 3.173831 3.294568 3.546668 15 H 3.294483 3.546464 3.963390 2.807293 2.631777 16 H 4.273309 4.859635 4.793206 3.375418 3.249690 6 7 8 9 10 6 H 0.000000 7 C 3.008790 0.000000 8 H 3.353580 1.094300 0.000000 9 C 3.570296 1.467972 2.162207 0.000000 10 H 4.148244 2.162207 2.369014 1.094300 0.000000 11 C 3.992909 2.491765 3.405754 1.336085 2.111891 12 C 2.891263 1.336085 2.111891 2.491765 3.405754 13 H 4.792992 3.481122 4.289045 2.127576 2.478816 14 H 3.963421 2.800356 3.859597 2.134366 3.097221 15 H 3.173980 2.134366 3.097221 2.800356 3.859597 16 H 3.155662 2.127575 2.478816 3.481122 4.289044 11 12 13 14 15 11 C 0.000000 12 C 3.013522 0.000000 13 H 1.079907 4.092756 0.000000 14 H 1.081184 2.813465 1.804724 0.000000 15 H 2.813464 1.081184 3.851612 2.238784 0.000000 16 H 4.092756 1.079907 5.171509 3.851613 1.804725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853381 2.7129091 1.9003266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4099125757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.741174566682E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-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 -0.002605179 0.000003462 -0.000703506 2 1 -0.000261960 -0.000001646 -0.000079651 3 1 -0.000173249 -0.000002132 -0.000032552 4 6 -0.002605177 -0.000005832 -0.000703607 5 1 -0.000261959 0.000001399 -0.000079664 6 1 -0.000173255 0.000001980 -0.000032571 7 6 0.001007267 -0.000006672 0.000160442 8 1 0.000057753 0.000001837 -0.000001615 9 6 0.001007308 0.000007565 0.000160447 10 1 0.000057759 -0.000001790 -0.000001614 11 6 0.001656129 0.000023130 0.000538608 12 6 0.001655989 -0.000021599 0.000538610 13 1 0.000169683 -0.000000528 0.000063107 14 1 0.000149620 0.000004229 0.000055230 15 1 0.000149609 -0.000004088 0.000055229 16 1 0.000169661 0.000000684 0.000063108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605179 RMS 0.000692915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261113 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74807 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910318 0.663124 -0.399938 2 1 0 -2.286883 1.261082 0.417968 3 1 0 -1.528387 1.258004 -1.218746 4 6 0 -1.909664 -0.664770 -0.400100 5 1 0 -2.285640 -1.263298 0.417659 6 1 0 -1.527145 -1.259074 -1.219052 7 6 0 1.301691 -0.733464 -0.263089 8 1 0 1.844713 -1.183664 -1.099742 9 6 0 1.301031 0.734572 -0.263128 10 1 0 1.843608 1.185215 -1.099831 11 6 0 0.700387 1.507128 0.646395 12 6 0 0.701697 -1.506512 0.646446 13 1 0 0.714770 2.586166 0.605250 14 1 0 0.153163 1.119625 1.494485 15 1 0 0.154083 -1.119455 1.494489 16 1 0 0.717052 -2.585538 0.605359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327894 2.126131 2.124291 0.000000 5 H 2.126131 2.524380 3.099713 1.080890 0.000000 6 H 2.124291 3.099712 2.517078 1.081758 1.803928 7 C 3.505165 4.161720 3.590065 3.215010 3.689592 8 H 4.242712 5.034909 4.165778 3.854101 4.400985 9 C 3.215055 3.689747 3.031962 3.505065 4.161630 10 H 3.854139 4.401185 3.374877 4.242537 5.034748 11 C 2.936483 3.006077 2.916890 3.553119 4.079699 12 C 3.553147 4.079630 4.011828 2.936493 3.005941 13 H 3.405815 3.286464 3.181624 4.297320 4.884263 14 H 2.838165 2.670716 3.195056 3.320959 3.575701 15 H 3.320872 3.575496 3.980536 2.838179 2.670675 16 H 4.297382 4.884180 4.810631 3.405867 3.286291 6 7 8 9 10 6 H 0.000000 7 C 3.031905 0.000000 8 H 3.374811 1.094322 0.000000 9 C 3.589846 1.468036 2.162207 0.000000 10 H 4.165422 2.162207 2.368879 1.094322 0.000000 11 C 4.011691 2.491783 3.405707 1.335983 2.111846 12 C 2.917027 1.335983 2.111846 2.491783 3.405707 13 H 4.810419 3.481153 4.288984 2.127483 2.478758 14 H 3.980569 2.800379 3.859598 2.134262 3.097158 15 H 3.195204 2.134262 3.097158 2.800379 3.859598 16 H 3.181887 2.127483 2.478758 3.481153 4.288983 11 12 13 14 15 11 C 0.000000 12 C 3.013640 0.000000 13 H 1.079917 4.092906 0.000000 14 H 1.081143 2.813655 1.804684 0.000000 15 H 2.813654 1.081143 3.851849 2.239080 0.000000 16 H 4.092906 1.079917 5.171704 3.851850 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823058 2.6637424 1.8766660 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1163044459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.737574726001E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231476 0.000005035 -0.000571055 2 1 -0.000230759 -0.000002267 -0.000070707 3 1 -0.000144930 -0.000002845 -0.000021209 4 6 -0.002231469 -0.000007062 -0.000571144 5 1 -0.000230760 0.000002051 -0.000070718 6 1 -0.000144935 0.000002718 -0.000021226 7 6 0.000922377 -0.000003433 0.000145893 8 1 0.000058211 0.000000468 0.000002377 9 6 0.000922406 0.000004250 0.000145889 10 1 0.000058212 -0.000000420 0.000002375 11 6 0.001367720 -0.000005639 0.000422237 12 6 0.001367576 0.000006903 0.000422238 13 1 0.000135024 -0.000002081 0.000049432 14 1 0.000123907 -0.000000616 0.000043094 15 1 0.000123891 0.000000733 0.000043091 16 1 0.000135005 0.000002205 0.000049434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231476 RMS 0.000589758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393543 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00937 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930706 0.663080 -0.404986 2 1 0 -2.312111 1.261014 0.410705 3 1 0 -1.543172 1.258052 -1.221092 4 6 0 -1.930053 -0.664744 -0.405150 5 1 0 -2.310868 -1.263255 0.410395 6 1 0 -1.541930 -1.259134 -1.221400 7 6 0 1.310355 -0.733484 -0.261729 8 1 0 1.851608 -1.183684 -1.099540 9 6 0 1.309695 0.734600 -0.261768 10 1 0 1.850503 1.185241 -1.099630 11 6 0 0.712637 1.507006 0.650113 12 6 0 0.713946 -1.506378 0.650164 13 1 0 0.728882 2.586076 0.610354 14 1 0 0.165918 1.119419 1.498453 15 1 0 0.166836 -1.119237 1.498456 16 1 0 0.731161 -2.585435 0.610463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126060 2.124284 0.000000 5 H 2.126060 2.524269 3.099692 1.080901 0.000000 6 H 2.124284 3.099692 2.517186 1.081759 1.803895 7 C 3.532052 4.189565 3.609600 3.244308 3.720977 8 H 4.266010 5.059046 4.183465 3.879746 4.428594 9 C 3.244353 3.721131 3.055021 3.531952 4.189476 10 H 3.879784 4.428793 3.396628 4.265835 5.058885 11 C 2.968621 3.044163 2.941438 3.579649 4.107724 12 C 3.579675 4.107654 4.029671 2.968630 3.044027 13 H 3.435439 3.323144 3.206255 4.320765 4.908911 14 H 2.868302 2.709958 3.214985 3.346644 3.604923 15 H 3.346555 3.604716 3.996444 2.868313 2.709915 16 H 4.320825 4.908827 4.826964 3.435489 3.322971 6 7 8 9 10 6 H 0.000000 7 C 3.054965 0.000000 8 H 3.396564 1.094332 0.000000 9 C 3.609382 1.468084 2.162254 0.000000 10 H 4.183109 2.162254 2.368925 1.094332 0.000000 11 C 4.029537 2.491690 3.405636 1.335896 2.111841 12 C 2.941574 1.335896 2.111841 2.491690 3.405635 13 H 4.826754 3.481109 4.288979 2.127418 2.478794 14 H 3.996480 2.800219 3.859456 2.134172 3.097127 15 H 3.215131 2.134172 3.097127 2.800219 3.859456 16 H 3.206515 2.127418 2.478794 3.481109 4.288979 11 12 13 14 15 11 C 0.000000 12 C 3.013384 0.000000 13 H 1.079925 4.092675 0.000000 14 H 1.081113 2.813314 1.804642 0.000000 15 H 2.813314 1.081113 3.851488 2.238655 0.000000 16 H 4.092675 1.079925 5.171512 3.851489 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803828 2.6155587 1.8531924 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8275492644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.734513726507E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-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 -0.001906949 0.000006826 -0.000458941 2 1 -0.000203376 -0.000003178 -0.000064163 3 1 -0.000119691 -0.000003839 -0.000010266 4 6 -0.001906938 -0.000008557 -0.000459020 5 1 -0.000203378 0.000002989 -0.000064174 6 1 -0.000119695 0.000003733 -0.000010279 7 6 0.000838275 -0.000001000 0.000133993 8 1 0.000058159 -0.000000198 0.000005556 9 6 0.000838290 0.000001742 0.000133979 10 1 0.000058156 0.000000247 0.000005552 11 6 0.001125056 -0.000016520 0.000323739 12 6 0.001124916 0.000017560 0.000323736 13 1 0.000107888 -0.000002461 0.000037843 14 1 0.000100716 -0.000002548 0.000032302 15 1 0.000100697 0.000002645 0.000032297 16 1 0.000107872 0.000002561 0.000037845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906949 RMS 0.000501088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828484 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27066 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951198 0.663040 -0.409736 2 1 0 -2.338513 1.260946 0.403207 3 1 0 -1.557203 1.258089 -1.222695 4 6 0 -1.950544 -0.664723 -0.409900 5 1 0 -2.337270 -1.263211 0.402896 6 1 0 -1.555962 -1.259183 -1.223005 7 6 0 1.319585 -0.733499 -0.260236 8 1 0 1.859629 -1.183751 -1.098801 9 6 0 1.318925 0.734623 -0.260276 10 1 0 1.858523 1.185315 -1.098892 11 6 0 0.724492 1.506790 0.653412 12 6 0 0.725799 -1.506151 0.653463 13 1 0 0.742195 2.585888 0.614887 14 1 0 0.177973 1.119035 1.501779 15 1 0 0.178889 -1.118842 1.501781 16 1 0 0.744472 -2.585235 0.614996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803888 0.000000 4 C 1.327764 2.125998 2.124279 0.000000 5 H 2.125998 2.524158 3.099679 1.080917 0.000000 6 H 2.124279 3.099678 2.517273 1.081766 1.803888 7 C 3.559591 4.218963 3.628864 3.274274 3.754055 8 H 4.290438 5.084975 4.201509 3.906584 4.458181 9 C 3.274319 3.754208 3.077723 3.559492 4.218874 10 H 3.906621 4.458379 3.418744 4.290262 5.084814 11 C 3.000252 3.083025 2.964416 3.605818 4.136430 12 C 3.605842 4.136359 4.046368 3.000259 3.082888 13 H 3.464327 3.360214 3.229084 4.343674 4.933924 14 H 2.897445 2.749491 3.233099 3.371483 3.634432 15 H 3.371390 3.634222 4.010809 2.897453 2.749445 16 H 4.343732 4.933838 4.842103 3.464375 3.360040 6 7 8 9 10 6 H 0.000000 7 C 3.077667 0.000000 8 H 3.418681 1.094334 0.000000 9 C 3.628647 1.468122 2.162324 0.000000 10 H 4.201153 2.162324 2.369066 1.094334 0.000000 11 C 4.046235 2.491542 3.405554 1.335821 2.111858 12 C 2.964550 1.335821 2.111858 2.491542 3.405554 13 H 4.841895 3.481027 4.289005 2.127372 2.478878 14 H 4.010848 2.799974 3.859250 2.134099 3.097116 15 H 3.233243 2.134099 3.097116 2.799974 3.859250 16 H 3.229343 2.127372 2.478877 3.481027 4.289005 11 12 13 14 15 11 C 0.000000 12 C 3.012941 0.000000 13 H 1.079931 4.092253 0.000000 14 H 1.081093 2.812713 1.804599 0.000000 15 H 2.812713 1.081093 3.850833 2.237877 0.000000 16 H 4.092253 1.079931 5.171123 3.850834 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794045 2.5684425 1.8298845 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5435466274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.731913700554E-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 -0.001626314 0.000009189 -0.000364448 2 1 -0.000179380 -0.000004589 -0.000060254 3 1 -0.000097480 -0.000005310 0.000000805 4 6 -0.001626301 -0.000010662 -0.000364518 5 1 -0.000179384 0.000004424 -0.000060263 6 1 -0.000097485 0.000005223 0.000000794 7 6 0.000757575 0.000000767 0.000123754 8 1 0.000057545 -0.000000425 0.000008036 9 6 0.000757580 -0.000000097 0.000123735 10 1 0.000057538 0.000000473 0.000008030 11 6 0.000921387 -0.000017075 0.000241135 12 6 0.000921263 0.000017926 0.000241132 13 1 0.000086484 -0.000002178 0.000028127 14 1 0.000080260 -0.000002767 0.000022906 15 1 0.000080241 0.000002844 0.000022900 16 1 0.000086471 0.000002258 0.000028129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626314 RMS 0.000425163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003978205 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53195 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971760 0.663005 -0.414145 2 1 0 -2.366326 1.260880 0.395354 3 1 0 -1.570140 1.258116 -1.223339 4 6 0 -1.971106 -0.664707 -0.414309 5 1 0 -2.365083 -1.263171 0.395041 6 1 0 -1.568899 -1.259221 -1.223651 7 6 0 1.329374 -0.733509 -0.258594 8 1 0 1.868887 -1.183831 -1.097464 9 6 0 1.328714 0.734641 -0.258634 10 1 0 1.867780 1.185402 -1.097556 11 6 0 0.735916 1.506551 0.656239 12 6 0 0.737221 -1.505901 0.656290 13 1 0 0.754792 2.585673 0.618782 14 1 0 0.189130 1.118615 1.504333 15 1 0 0.190043 -1.118411 1.504334 16 1 0 0.757068 -2.585008 0.618892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803909 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.125944 2.524052 3.099674 1.080937 0.000000 6 H 2.124277 3.099674 2.517337 1.081782 1.803909 7 C 3.587748 4.250110 3.647531 3.304868 3.789036 8 H 4.316051 5.112939 4.219699 3.934684 4.490030 9 C 3.304912 3.789189 3.099684 3.587649 4.250021 10 H 3.934720 4.490226 3.440989 4.315875 5.112776 11 C 3.031303 3.122870 2.985369 3.631584 4.166027 12 C 3.631607 4.165954 4.061615 3.031308 3.122733 13 H 3.492517 3.397996 3.249789 4.366093 4.959565 14 H 2.925334 2.789342 3.248798 3.395297 3.664346 15 H 3.395201 3.664134 4.023223 2.925338 2.789292 16 H 4.366149 4.959477 4.855854 3.492563 3.397821 6 7 8 9 10 6 H 0.000000 7 C 3.099628 0.000000 8 H 3.440927 1.094334 0.000000 9 C 3.647315 1.468150 2.162396 0.000000 10 H 4.219342 2.162396 2.369233 1.094334 0.000000 11 C 4.061484 2.491381 3.405474 1.335757 2.111883 12 C 2.985502 1.335757 2.111883 2.491381 3.405474 13 H 4.855648 3.480934 4.289040 2.127338 2.478975 14 H 4.023265 2.799719 3.859040 2.134043 3.097120 15 H 3.248939 2.134043 3.097120 2.799719 3.859039 16 H 3.250046 2.127337 2.478975 3.480934 4.289040 11 12 13 14 15 11 C 0.000000 12 C 3.012453 0.000000 13 H 1.079937 4.091784 0.000000 14 H 1.081079 2.812057 1.804559 0.000000 15 H 2.812057 1.081079 3.850114 2.237026 0.000000 16 H 4.091784 1.079937 5.170682 3.850115 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792737 2.5224831 1.8067452 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2645312016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.729705922395E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-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 -0.001384673 0.000012621 -0.000285065 2 1 -0.000158165 -0.000006826 -0.000059449 3 1 -0.000078386 -0.000007569 0.000012761 4 6 -0.001384656 -0.000013874 -0.000285127 5 1 -0.000158171 0.000006682 -0.000059457 6 1 -0.000078393 0.000007496 0.000012751 7 6 0.000682116 0.000001896 0.000114383 8 1 0.000056388 -0.000000411 0.000010001 9 6 0.000682107 -0.000001294 0.000114354 10 1 0.000056378 0.000000458 0.000009992 11 6 0.000750799 -0.000013191 0.000172510 12 6 0.000750686 0.000013885 0.000172501 13 1 0.000069421 -0.000001641 0.000020153 14 1 0.000062580 -0.000002196 0.000014773 15 1 0.000062560 0.000002256 0.000014764 16 1 0.000069412 0.000001706 0.000020156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384673 RMS 0.000360455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006562534 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79323 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992343 0.662973 -0.418163 2 1 0 -2.395849 1.260818 0.386976 3 1 0 -1.581552 1.258131 -1.222742 4 6 0 -1.991689 -0.664694 -0.418328 5 1 0 -2.394605 -1.263137 0.386661 6 1 0 -1.580312 -1.259246 -1.223056 7 6 0 1.339720 -0.733515 -0.256795 8 1 0 1.879488 -1.183902 -1.095467 9 6 0 1.339060 0.734657 -0.256835 10 1 0 1.878379 1.185483 -1.095561 11 6 0 0.746855 1.506333 0.658538 12 6 0 0.748159 -1.505674 0.658589 13 1 0 0.766708 2.585476 0.621988 14 1 0 0.199183 1.118241 1.505978 15 1 0 0.200092 -1.118027 1.505978 16 1 0 0.768983 -2.584800 0.622099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803961 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.125901 2.523955 3.099681 1.080964 0.000000 6 H 2.124276 3.099681 2.517377 1.081808 1.803961 7 C 3.616471 4.283256 3.665180 3.336033 3.826189 8 H 4.342899 5.143229 4.237751 3.964102 4.524473 9 C 3.336077 3.826341 3.120413 3.616373 4.283168 10 H 3.964136 4.524667 3.463030 4.342721 5.143065 11 C 3.061658 3.163955 3.003715 3.656860 4.196743 12 C 3.656880 4.196669 4.074994 3.061661 3.163817 13 H 3.519985 3.436818 3.267905 4.388008 4.986090 14 H 2.951673 2.829608 3.261365 3.417855 3.694803 15 H 3.417755 3.694587 4.033150 2.951672 2.829554 16 H 4.388063 4.986002 4.867912 3.520029 3.436643 6 7 8 9 10 6 H 0.000000 7 C 3.120359 0.000000 8 H 3.462971 1.094335 0.000000 9 C 3.664964 1.468172 2.162460 0.000000 10 H 4.237392 2.162460 2.369385 1.094335 0.000000 11 C 4.074865 2.491234 3.405402 1.335702 2.111908 12 C 3.003846 1.335702 2.111908 2.491234 3.405402 13 H 4.867707 3.480848 4.289073 2.127310 2.479066 14 H 4.033196 2.799500 3.858861 2.134003 3.097132 15 H 3.261503 2.134003 3.097132 2.799500 3.858861 16 H 3.268160 2.127310 2.479066 3.480848 4.289073 11 12 13 14 15 11 C 0.000000 12 C 3.012007 0.000000 13 H 1.079944 4.091355 0.000000 14 H 1.081071 2.811472 1.804522 0.000000 15 H 2.811472 1.081071 3.849471 2.236269 0.000000 16 H 4.091355 1.079944 5.170276 3.849471 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799776 2.4777873 1.7838102 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9912171078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.727829535921E-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=1.34D-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 -0.001177603 0.000017891 -0.000218526 2 1 -0.000138886 -0.000010394 -0.000062589 3 1 -0.000062733 -0.000011110 0.000026707 4 6 -0.001177581 -0.000018955 -0.000218582 5 1 -0.000138896 0.000010271 -0.000062595 6 1 -0.000062743 0.000011049 0.000026699 7 6 0.000612987 0.000002338 0.000105532 8 1 0.000054729 -0.000000269 0.000011689 9 6 0.000612966 -0.000001798 0.000105497 10 1 0.000054716 0.000000315 0.000011678 11 6 0.000608297 -0.000008696 0.000115842 12 6 0.000608197 0.000009259 0.000115830 13 1 0.000055680 -0.000001122 0.000013763 14 1 0.000047608 -0.000001411 0.000007650 15 1 0.000047589 0.000001457 0.000007640 16 1 0.000055673 0.000001174 0.000013767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177603 RMS 0.000305642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011454178 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05449 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012870 0.662945 -0.421729 2 1 0 -2.427438 1.260761 0.377840 3 1 0 -1.590903 1.258133 -1.220536 4 6 0 -2.012216 -0.664684 -0.421896 5 1 0 -2.426194 -1.263109 0.377523 6 1 0 -1.589662 -1.259255 -1.220852 7 6 0 1.350618 -0.733519 -0.254842 8 1 0 1.891532 -1.183957 -1.092752 9 6 0 1.349958 0.734670 -0.254884 10 1 0 1.890420 1.185548 -1.092849 11 6 0 0.757237 1.506154 0.660250 12 6 0 0.758539 -1.505485 0.660300 13 1 0 0.777931 2.585314 0.624468 14 1 0 0.207919 1.117947 1.506569 15 1 0 0.208824 -1.117725 1.506566 16 1 0 0.780205 -2.584628 0.624579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125870 2.124277 0.000000 5 H 2.125871 2.523871 3.099704 1.081000 0.000000 6 H 2.124278 3.099704 2.517388 1.081849 1.804052 7 C 3.645685 4.318697 3.681275 3.367685 3.865833 8 H 4.371005 5.176176 4.255289 3.994865 4.561879 9 C 3.367728 3.865983 3.139293 3.645586 4.318609 10 H 3.994896 4.562070 3.484420 4.370824 5.176009 11 C 3.091144 3.206575 3.018713 3.681501 4.228828 12 C 3.681519 4.228753 4.085952 3.091145 3.206436 13 H 3.546633 3.477018 3.282807 4.409341 5.013757 14 H 2.976116 2.870459 3.269941 3.438859 3.725953 15 H 3.438754 3.725734 4.039901 2.976110 2.870399 16 H 4.409394 5.013668 4.877849 3.546676 3.476843 6 7 8 9 10 6 H 0.000000 7 C 3.139239 0.000000 8 H 3.484364 1.094338 0.000000 9 C 3.681059 1.468189 2.162512 0.000000 10 H 4.254928 2.162512 2.369506 1.094338 0.000000 11 C 4.085825 2.491110 3.405340 1.335655 2.111930 12 C 3.018842 1.335655 2.111930 2.491110 3.405340 13 H 4.877644 3.480777 4.289098 2.127289 2.479144 14 H 4.039952 2.799332 3.858729 2.133980 3.097152 15 H 3.270075 2.133980 3.097152 2.799332 3.858729 16 H 3.283061 2.127289 2.479144 3.480777 4.289098 11 12 13 14 15 11 C 0.000000 12 C 3.011639 0.000000 13 H 1.079951 4.091002 0.000000 14 H 1.081069 2.811005 1.804489 0.000000 15 H 2.811005 1.081069 3.848958 2.235672 0.000000 16 H 4.091002 1.079951 5.169943 3.848958 1.804490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815855 2.4344971 1.7611521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248983762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.726230348927E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-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 -0.001001195 0.000026163 -0.000162833 2 1 -0.000120342 -0.000016077 -0.000071044 3 1 -0.000051230 -0.000016701 0.000044259 4 6 -0.001001164 -0.000027066 -0.000162884 5 1 -0.000120357 0.000015976 -0.000071048 6 1 -0.000051245 0.000016645 0.000044254 7 6 0.000550668 0.000001961 0.000097337 8 1 0.000052604 -0.000000031 0.000013375 9 6 0.000550631 -0.000001478 0.000097291 10 1 0.000052587 0.000000076 0.000013359 11 6 0.000489810 -0.000005566 0.000069024 12 6 0.000489717 0.000006021 0.000069006 13 1 0.000044533 -0.000000758 0.000008734 14 1 0.000035238 -0.000000663 0.000001224 15 1 0.000035215 0.000000697 0.000001207 16 1 0.000044530 0.000000800 0.000008739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001195 RMS 0.000259635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020484676 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31573 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033230 0.662919 -0.424771 2 1 0 -2.461483 1.260712 0.367639 3 1 0 -1.597550 1.258119 -1.216258 4 6 0 -2.032576 -0.664676 -0.424939 5 1 0 -2.460239 -1.263091 0.367321 6 1 0 -1.596309 -1.259247 -1.216575 7 6 0 1.362047 -0.733520 -0.252748 8 1 0 1.905095 -1.183995 -1.089264 9 6 0 1.361385 0.734681 -0.252790 10 1 0 1.903977 1.185597 -1.089365 11 6 0 0.766964 1.506014 0.661310 12 6 0 0.768264 -1.505336 0.661360 13 1 0 0.788406 2.585190 0.626189 14 1 0 0.215120 1.117731 1.505955 15 1 0 0.216017 -1.117501 1.505948 16 1 0 0.790680 -2.584494 0.626301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081911 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.125855 2.523803 3.099751 1.081050 0.000000 6 H 2.124283 3.099751 2.517367 1.081911 1.804194 7 C 3.675260 4.356744 3.695158 3.399684 3.908298 8 H 4.400346 5.212117 4.271835 4.026943 4.602612 9 C 3.399726 3.908447 3.155559 3.675161 4.356655 10 H 4.026969 4.602797 3.504576 4.400162 5.211947 11 C 3.119530 3.251044 3.029462 3.705302 4.262536 12 C 3.705318 4.262459 4.093802 3.119529 3.250904 13 H 3.572292 3.518930 3.293708 4.429948 5.042814 14 H 2.998271 2.912114 3.273518 3.457956 3.757970 15 H 3.457843 3.757745 4.042647 2.998256 2.912046 16 H 4.430001 5.042725 4.885114 3.572335 3.518757 6 7 8 9 10 6 H 0.000000 7 C 3.155506 0.000000 8 H 3.504526 1.094344 0.000000 9 C 3.694940 1.468202 2.162551 0.000000 10 H 4.271469 2.162552 2.369593 1.094344 0.000000 11 C 4.093676 2.491012 3.405291 1.335616 2.111949 12 C 3.029588 1.335616 2.111949 2.491012 3.405291 13 H 4.884910 3.480722 4.289117 2.127273 2.479210 14 H 4.042705 2.799215 3.858642 2.133971 3.097181 15 H 3.273644 2.133971 3.097181 2.799215 3.858642 16 H 3.293962 2.127273 2.479210 3.480723 4.289117 11 12 13 14 15 11 C 0.000000 12 C 3.011351 0.000000 13 H 1.079960 4.090727 0.000000 14 H 1.081074 2.810656 1.804462 0.000000 15 H 2.810656 1.081074 3.848574 2.235232 0.000000 16 H 4.090727 1.079960 5.169684 3.848575 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842296 2.3928098 1.7388847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4675207273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.724859650927E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-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 -0.000852060 0.000039134 -0.000116260 2 1 -0.000100799 -0.000025013 -0.000086821 3 1 -0.000045162 -0.000025467 0.000067636 4 6 -0.000852016 -0.000039901 -0.000116307 5 1 -0.000100823 0.000024936 -0.000086821 6 1 -0.000045185 0.000025410 0.000067633 7 6 0.000495225 0.000000620 0.000090230 8 1 0.000050027 0.000000324 0.000015351 9 6 0.000495170 -0.000000190 0.000090170 10 1 0.000050009 -0.000000279 0.000015327 11 6 0.000392045 -0.000004520 0.000029989 12 6 0.000391955 0.000004888 0.000029963 13 1 0.000035477 -0.000000585 0.000004811 14 1 0.000025341 0.000000011 -0.000004847 15 1 0.000025320 0.000000012 -0.000004870 16 1 0.000035476 0.000000620 0.000004817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852060 RMS 0.000221667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036663894 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57694 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053260 0.662896 -0.427208 2 1 0 -2.498344 1.260670 0.355982 3 1 0 -1.600786 1.258088 -1.209347 4 6 0 -2.052606 -0.664671 -0.427377 5 1 0 -2.497100 -1.263083 0.355662 6 1 0 -1.599545 -1.259219 -1.209666 7 6 0 1.373953 -0.733520 -0.250530 8 1 0 1.920201 -1.184018 -1.084959 9 6 0 1.373289 0.734691 -0.250574 10 1 0 1.919075 1.185633 -1.085066 11 6 0 0.775923 1.505907 0.661656 12 6 0 0.777220 -1.505221 0.661705 13 1 0 0.798051 2.585097 0.627121 14 1 0 0.220569 1.117575 1.503990 15 1 0 0.221458 -1.117340 1.503978 16 1 0 0.800324 -2.584392 0.627235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804404 0.000000 4 C 1.327567 2.125858 2.124294 0.000000 5 H 2.125859 2.523754 3.099829 1.081120 0.000000 6 H 2.124294 3.099828 2.517307 1.082002 1.804404 7 C 3.704994 4.397651 3.706063 3.431810 3.953853 8 H 4.430815 5.251319 4.286806 4.060213 4.646955 9 C 3.431850 3.953999 3.168330 3.704893 4.397561 10 H 4.060232 4.647133 3.522800 4.430625 5.251144 11 C 3.146517 3.297636 3.034932 3.727999 4.298095 12 C 3.728013 4.298016 4.097759 3.146512 3.297494 13 H 3.596726 3.562842 3.299695 4.449629 5.073480 14 H 3.017708 2.954807 3.270975 3.474753 3.791031 15 H 3.474631 3.790798 4.040466 3.017682 2.954729 16 H 4.449682 5.073391 4.889071 3.596769 3.562670 6 7 8 9 10 6 H 0.000000 7 C 3.168279 0.000000 8 H 3.522757 1.094353 0.000000 9 C 3.705844 1.468211 2.162581 0.000000 10 H 4.286434 2.162581 2.369652 1.094353 0.000000 11 C 4.097636 2.490935 3.405251 1.335584 2.111968 12 C 3.035056 1.335584 2.111968 2.490935 3.405251 13 H 4.888867 3.480682 4.289134 2.127263 2.479270 14 H 4.040532 2.799141 3.858593 2.133978 3.097220 15 H 3.271093 2.133978 3.097220 2.799141 3.858593 16 H 3.299949 2.127263 2.479270 3.480682 4.289134 11 12 13 14 15 11 C 0.000000 12 C 3.011129 0.000000 13 H 1.079969 4.090517 0.000000 14 H 1.081086 2.810403 1.804440 0.000000 15 H 2.810403 1.081087 3.848295 2.234916 0.000000 16 H 4.090517 1.079969 5.169489 3.848296 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880776 2.3529943 1.7171662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2217140569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.723673124069E-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 -0.000727296 0.000058962 -0.000077365 2 1 -0.000077865 -0.000038658 -0.000112385 3 1 -0.000046526 -0.000038847 0.000099484 4 6 -0.000727234 -0.000059616 -0.000077411 5 1 -0.000077901 0.000038612 -0.000112382 6 1 -0.000046563 0.000038781 0.000099487 7 6 0.000446488 -0.000001862 0.000084726 8 1 0.000046997 0.000000839 0.000017870 9 6 0.000446416 0.000002242 0.000084652 10 1 0.000046978 -0.000000794 0.000017838 11 6 0.000312357 -0.000005647 -0.000003103 12 6 0.000312266 0.000005947 -0.000003138 13 1 0.000028148 -0.000000598 0.000001747 14 1 0.000017803 0.000000674 -0.000010871 15 1 0.000017783 -0.000000662 -0.000010903 16 1 0.000028149 0.000000626 0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727296 RMS 0.000191487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064406471 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83810 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072750 0.662875 -0.428965 2 1 0 -2.538240 1.260638 0.342414 3 1 0 -1.599951 1.258036 -1.199191 4 6 0 -2.072096 -0.664668 -0.429135 5 1 0 -2.536996 -1.263086 0.342093 6 1 0 -1.598709 -1.259167 -1.199511 7 6 0 1.386237 -0.733518 -0.248216 8 1 0 1.936783 -1.184030 -1.079823 9 6 0 1.385571 0.734700 -0.248262 10 1 0 1.935647 1.185660 -1.079939 11 6 0 0.783991 1.505825 0.661234 12 6 0 0.785286 -1.505131 0.661282 13 1 0 0.806765 2.585028 0.627241 14 1 0 0.224096 1.117464 1.500570 15 1 0 0.224974 -1.117225 1.500551 16 1 0 0.809039 -2.584315 0.627357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804699 0.000000 4 C 1.327543 2.125884 2.124311 0.000000 5 H 2.125884 2.523725 3.099946 1.081216 0.000000 6 H 2.124312 3.099946 2.517203 1.082129 1.804699 7 C 3.734592 4.441511 3.713214 3.463746 4.002582 8 H 4.462178 5.293864 4.299584 4.094416 4.694975 9 C 3.463784 4.002724 3.176710 3.734489 4.441419 10 H 4.094425 4.695143 3.538348 4.461979 5.293681 11 C 3.171761 3.346488 3.034099 3.749290 4.335628 12 C 3.749301 4.335548 4.097049 3.171753 3.346345 13 H 3.619648 3.608905 3.299854 4.468142 5.105882 14 H 3.034017 2.998721 3.261229 3.488876 3.825274 15 H 3.488743 3.825031 4.032471 3.033978 2.998629 16 H 4.468195 5.105794 4.889087 3.619690 3.608735 6 7 8 9 10 6 H 0.000000 7 C 3.176661 0.000000 8 H 3.538315 1.094364 0.000000 9 C 3.712992 1.468218 2.162604 0.000000 10 H 4.299203 2.162604 2.369690 1.094364 0.000000 11 C 4.096927 2.490875 3.405222 1.335559 2.111989 12 C 3.034219 1.335559 2.111990 2.490875 3.405222 13 H 4.888881 3.480655 4.289150 2.127260 2.479328 14 H 4.032547 2.799100 3.858576 2.133998 3.097270 15 H 3.261335 2.133998 3.097270 2.799100 3.858575 16 H 3.300109 2.127260 2.479328 3.480655 4.289150 11 12 13 14 15 11 C 0.000000 12 C 3.010957 0.000000 13 H 1.079978 4.090357 0.000000 14 H 1.081107 2.810222 1.804425 0.000000 15 H 2.810222 1.081107 3.848094 2.234690 0.000000 16 H 4.090357 1.079978 5.169344 3.848094 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932950 2.3153828 1.6961959 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906742434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.722630093311E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 -0.000624393 0.000087724 -0.000044999 2 1 -0.000048668 -0.000058410 -0.000149793 3 1 -0.000057850 -0.000058237 0.000142001 4 6 -0.000624303 -0.000088285 -0.000045046 5 1 -0.000048724 0.000058403 -0.000149784 6 1 -0.000057906 0.000058147 0.000142009 7 6 0.000404204 -0.000005506 0.000081165 8 1 0.000043540 0.000001537 0.000021071 9 6 0.000404110 0.000005839 0.000081071 10 1 0.000043521 -0.000001491 0.000021024 11 6 0.000248552 -0.000008738 -0.000031639 12 6 0.000248459 0.000008986 -0.000031688 13 1 0.000022270 -0.000000762 -0.000000663 14 1 0.000012467 0.000001388 -0.000017014 15 1 0.000012449 -0.000001383 -0.000017061 16 1 0.000022271 0.000000786 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624393 RMS 0.000169654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106089799 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09923 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091461 0.662856 -0.429994 2 1 0 -2.581100 1.260615 0.326466 3 1 0 -1.594617 1.257962 -1.185217 4 6 0 -2.090806 -0.664666 -0.430164 5 1 0 -2.579855 -1.263101 0.326143 6 1 0 -1.593376 -1.259088 -1.185539 7 6 0 1.398747 -0.733515 -0.245840 8 1 0 1.954649 -1.184034 -1.073891 9 6 0 1.398078 0.734709 -0.245889 10 1 0 1.953498 1.185679 -1.074017 11 6 0 0.791071 1.505763 0.660027 12 6 0 0.792363 -1.505062 0.660074 13 1 0 0.814466 2.584978 0.626552 14 1 0 0.225634 1.117385 1.495669 15 1 0 0.226497 -1.117144 1.495639 16 1 0 0.816743 -2.584258 0.626671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082296 1.805088 0.000000 4 C 1.327522 2.125931 2.124336 0.000000 5 H 2.125932 2.523717 3.100107 1.081339 0.000000 6 H 2.124336 3.100107 2.517050 1.082296 1.805087 7 C 3.763684 4.488126 3.715998 3.495097 4.054245 8 H 4.494064 5.339507 4.309644 4.129145 4.746375 9 C 3.495130 4.054383 3.179993 3.763578 4.488030 10 H 4.129141 4.746530 3.550593 4.493854 5.339313 11 C 3.194938 3.397484 3.026192 3.768885 4.375069 12 C 3.768893 4.374988 4.091096 3.194926 3.397339 13 H 3.640776 3.657029 3.293503 4.485247 5.139978 14 H 3.046917 3.043896 3.243489 3.500062 3.860735 15 H 3.499913 3.860480 4.018031 3.046859 3.043787 16 H 4.485303 5.139894 4.884695 3.640821 3.656863 6 7 8 9 10 6 H 0.000000 7 C 3.179947 0.000000 8 H 3.550575 1.094378 0.000000 9 C 3.715772 1.468224 2.162622 0.000000 10 H 4.309250 2.162622 2.369713 1.094378 0.000000 11 C 4.090978 2.490829 3.405201 1.335539 2.112014 12 C 3.026308 1.335539 2.112014 2.490829 3.405201 13 H 4.884487 3.480639 4.289169 2.127264 2.479389 14 H 4.018121 2.799085 3.858582 2.134031 3.097332 15 H 3.243578 2.134031 3.097332 2.799085 3.858582 16 H 3.293759 2.127264 2.479389 3.480639 4.289169 11 12 13 14 15 11 C 0.000000 12 C 3.010825 0.000000 13 H 1.079988 4.090237 0.000000 14 H 1.081135 2.810094 1.804416 0.000000 15 H 2.810094 1.081135 3.847951 2.234529 0.000000 16 H 4.090237 1.079988 5.169236 3.847951 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000004 2.2803135 1.6761886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776972481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.721693493131E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000541059 0.000126101 -0.000018318 2 1 -0.000010758 -0.000084717 -0.000198849 3 1 -0.000081275 -0.000084087 0.000195090 4 6 -0.000540931 -0.000126587 -0.000018367 5 1 -0.000010840 0.000084762 -0.000198834 6 1 -0.000081355 0.000083960 0.000195105 7 6 0.000368065 -0.000010093 0.000079515 8 1 0.000039769 0.000002388 0.000024837 9 6 0.000367946 0.000010378 0.000079390 10 1 0.000039755 -0.000002338 0.000024769 11 6 0.000198699 -0.000013303 -0.000056364 12 6 0.000198593 0.000013520 -0.000056434 13 1 0.000017630 -0.000001035 -0.000002563 14 1 0.000009071 0.000002159 -0.000023178 15 1 0.000009059 -0.000002163 -0.000023248 16 1 0.000017633 0.000001056 -0.000002551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541059 RMS 0.000157501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169567200 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36034 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109189 0.662839 -0.430299 2 1 0 -2.626467 1.260602 0.307745 3 1 0 -1.584822 1.257862 -1.167041 4 6 0 -2.108535 -0.664665 -0.430470 5 1 0 -2.625222 -1.263127 0.307421 6 1 0 -1.583580 -1.258981 -1.167364 7 6 0 1.411298 -0.733512 -0.243437 8 1 0 1.973481 -1.184031 -1.067257 9 6 0 1.410623 0.734717 -0.243490 10 1 0 1.972310 1.185692 -1.067399 11 6 0 0.797131 1.505715 0.658073 12 6 0 0.798419 -1.505009 0.658117 13 1 0 0.821130 2.584943 0.625102 14 1 0 0.225278 1.117330 1.489379 15 1 0 0.226122 -1.117089 1.489335 16 1 0 0.823410 -2.584217 0.625225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.082498 1.805555 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.125998 2.523729 3.100300 1.081483 0.000000 6 H 2.124364 3.100300 2.516843 1.082498 1.805554 7 C 3.791905 4.536942 3.714209 3.525470 4.108215 8 H 4.526018 5.387614 4.316748 4.163903 4.800423 9 C 3.525499 4.108347 3.177943 3.791794 4.536842 10 H 4.163881 4.800561 3.559259 4.525792 5.387406 11 C 3.215850 3.450194 3.011008 3.786603 4.416101 12 C 3.786608 4.416017 4.079766 3.215832 3.450046 13 H 3.659935 3.706821 3.280476 4.500791 5.175511 14 H 3.056380 3.090184 3.217573 3.508276 3.897301 15 H 3.508107 3.897028 3.997029 3.056298 3.090050 16 H 4.500849 5.175430 4.875794 3.659982 3.706661 6 7 8 9 10 6 H 0.000000 7 C 3.177900 0.000000 8 H 3.559258 1.094393 0.000000 9 C 3.713977 1.468229 2.162636 0.000000 10 H 4.316338 2.162636 2.369724 1.094393 0.000000 11 C 4.079650 2.490795 3.405186 1.335525 2.112039 12 C 3.011118 1.335525 2.112040 2.490795 3.405187 13 H 4.875584 3.480633 4.289191 2.127274 2.479451 14 H 3.997137 2.799091 3.858609 2.134074 3.097403 15 H 3.217639 2.134074 3.097403 2.799091 3.858608 16 H 3.280735 2.127274 2.479451 3.480633 4.289191 11 12 13 14 15 11 C 0.000000 12 C 3.010724 0.000000 13 H 1.079999 4.090148 0.000000 14 H 1.081170 2.810008 1.804412 0.000000 15 H 2.810008 1.081170 3.847853 2.234419 0.000000 16 H 4.090148 1.079999 5.169161 3.847853 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082167 2.2480160 1.6573168 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852664865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.720830841418E-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 -0.000475059 0.000171776 0.000003231 2 1 0.000036318 -0.000116004 -0.000255165 3 1 -0.000116928 -0.000114836 0.000254407 4 6 -0.000474890 -0.000172202 0.000003171 5 1 0.000036206 0.000116110 -0.000255141 6 1 -0.000117039 0.000114658 0.000254431 7 6 0.000337718 -0.000015028 0.000079257 8 1 0.000035931 0.000003288 0.000028738 9 6 0.000337564 0.000015265 0.000079093 10 1 0.000035916 -0.000003233 0.000028637 11 6 0.000160932 -0.000018505 -0.000077268 12 6 0.000160810 0.000018704 -0.000077367 13 1 0.000014050 -0.000001347 -0.000004053 14 1 0.000007212 0.000002918 -0.000028917 15 1 0.000007201 -0.000002930 -0.000029019 16 1 0.000014057 0.000001366 -0.000004035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475059 RMS 0.000155805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248292729 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62146 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125844 0.662824 -0.429951 2 1 0 -2.673533 1.260597 0.286031 3 1 0 -1.571184 1.257738 -1.144589 4 6 0 -2.125189 -0.664664 -0.430123 5 1 0 -2.672288 -1.263163 0.285705 6 1 0 -1.569942 -1.258847 -1.144914 7 6 0 1.423717 -0.733509 -0.241040 8 1 0 1.992889 -1.184024 -1.060069 9 6 0 1.423035 0.734725 -0.241099 10 1 0 1.991688 1.185702 -1.060234 11 6 0 0.802240 1.505680 0.655472 12 6 0 0.803523 -1.504969 0.655513 13 1 0 0.826824 2.584922 0.622993 14 1 0 0.223315 1.117296 1.481921 15 1 0 0.224129 -1.117056 1.481856 16 1 0 0.829110 -2.584190 0.623122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.082718 1.806061 0.000000 4 C 1.327488 2.126074 2.124386 0.000000 5 H 2.126074 2.523761 3.100502 1.081632 0.000000 6 H 2.124386 3.100502 2.516585 1.082718 1.806061 7 C 3.819007 4.587125 3.708220 3.554606 4.163562 8 H 4.557615 5.437247 4.321106 4.198230 4.856052 9 C 3.554628 4.163685 3.170991 3.818889 4.587019 10 H 4.198181 4.856163 3.564598 4.557365 5.437018 11 C 3.234536 3.503933 2.989119 3.802466 4.458201 12 C 3.802466 4.458115 4.063514 3.234512 3.503782 13 H 3.677146 3.757642 3.261320 4.514781 5.212034 14 H 3.062735 3.137262 3.184102 3.513796 3.934721 15 H 3.513596 3.934423 3.970014 3.062616 3.137094 16 H 4.514844 5.211960 4.862779 3.677198 3.757492 6 7 8 9 10 6 H 0.000000 7 C 3.170956 0.000000 8 H 3.564627 1.094408 0.000000 9 C 3.707981 1.468234 2.162647 0.000000 10 H 4.320671 2.162647 2.369727 1.094408 0.000000 11 C 4.063403 2.490770 3.405177 1.335514 2.112065 12 C 2.989222 1.335514 2.112065 2.490770 3.405177 13 H 4.862565 3.480635 4.289214 2.127287 2.479511 14 H 3.970149 2.799114 3.858650 2.134124 3.097478 15 H 3.184135 2.134124 3.097479 2.799114 3.858650 16 H 3.261585 2.127287 2.479512 3.480635 4.289215 11 12 13 14 15 11 C 0.000000 12 C 3.010649 0.000000 13 H 1.080010 4.090086 0.000000 14 H 1.081210 2.809959 1.804412 0.000000 15 H 2.809959 1.081210 3.847795 2.234353 0.000000 16 H 4.090086 1.080010 5.169112 3.847795 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178427 2.2184816 1.6396411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139846831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.720016073126E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424131 0.000219116 0.000019902 2 1 0.000089824 -0.000148460 -0.000310215 3 1 -0.000161697 -0.000146671 0.000311433 4 6 -0.000423916 -0.000219498 0.000019837 5 1 0.000089682 0.000148637 -0.000310184 6 1 -0.000161840 0.000146431 0.000311464 7 6 0.000312649 -0.000019514 0.000079563 8 1 0.000032321 0.000004089 0.000032133 9 6 0.000312453 0.000019688 0.000079332 10 1 0.000032320 -0.000004020 0.000031980 11 6 0.000133457 -0.000023298 -0.000093737 12 6 0.000133314 0.000023507 -0.000093878 13 1 0.000011382 -0.000001623 -0.000005186 14 1 0.000006392 0.000003552 -0.000033562 15 1 0.000006400 -0.000003580 -0.000033718 16 1 0.000011389 0.000001643 -0.000005163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424131 RMS 0.000162562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333123854 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88262 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141501 0.662809 -0.429084 2 1 0 -2.721316 1.260601 0.261330 3 1 0 -1.554836 1.257591 -1.118145 4 6 0 -2.140846 -0.664664 -0.429256 5 1 0 -2.720071 -1.263206 0.261003 6 1 0 -1.553594 -1.258689 -1.118471 7 6 0 1.435895 -0.733507 -0.238665 8 1 0 2.012504 -1.184014 -1.052501 9 6 0 1.435204 0.734733 -0.238732 10 1 0 2.011264 1.185709 -1.052695 11 6 0 0.806574 1.505657 0.652375 12 6 0 0.807850 -1.504941 0.652412 13 1 0 0.831720 2.584912 0.620372 14 1 0 0.220181 1.117284 1.473603 15 1 0 0.220960 -1.117047 1.473511 16 1 0 0.834014 -2.584176 0.620508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806554 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.126146 2.523807 3.100684 1.081763 0.000000 6 H 2.124392 3.100684 2.516280 1.082935 1.806554 7 C 3.844961 4.637765 3.698977 3.582478 4.219278 8 H 4.588591 5.487380 4.323385 4.231841 4.912111 9 C 3.582489 4.219390 3.160235 3.844834 4.637651 10 H 4.231758 4.912188 3.567425 4.588309 5.487124 11 C 3.251321 3.557945 2.961846 3.816740 4.500777 12 C 3.816732 4.500687 4.043358 3.251289 3.557789 13 H 3.692680 3.808776 3.237263 4.527429 5.249036 14 H 3.066645 3.184737 3.144445 3.517195 3.972684 15 H 3.516956 3.972352 3.938152 3.066480 3.184525 16 H 4.527499 5.248970 4.846513 3.692739 3.808638 6 7 8 9 10 6 H 0.000000 7 C 3.160209 0.000000 8 H 3.567490 1.094424 0.000000 9 C 3.698727 1.468240 2.162657 0.000000 10 H 4.322918 2.162657 2.369723 1.094423 0.000000 11 C 4.043253 2.490753 3.405172 1.335504 2.112087 12 C 2.961939 1.335504 2.112087 2.490753 3.405172 13 H 4.846294 3.480643 4.289238 2.127303 2.479567 14 H 3.938321 2.799152 3.858704 2.134178 3.097555 15 H 3.144435 2.134179 3.097556 2.799152 3.858704 16 H 3.237535 2.127303 2.479567 3.480643 4.289238 11 12 13 14 15 11 C 0.000000 12 C 3.010598 0.000000 13 H 1.080023 4.090049 0.000000 14 H 1.081252 2.809943 1.804415 0.000000 15 H 2.809943 1.081252 3.847775 2.234331 0.000000 16 H 4.090049 1.080023 5.169089 3.847775 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286596 2.1913973 1.6230662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619351638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.719231520725E-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 -0.000386030 0.000261102 0.000031745 2 1 0.000144401 -0.000177343 -0.000354409 3 1 -0.000209767 -0.000174821 0.000356531 4 6 -0.000385778 -0.000261450 0.000031670 5 1 0.000144229 0.000177586 -0.000354370 6 1 -0.000209937 0.000174521 0.000356569 7 6 0.000292019 -0.000022851 0.000079587 8 1 0.000029176 0.000004660 0.000034445 9 6 0.000291778 0.000022969 0.000079285 10 1 0.000029183 -0.000004578 0.000034241 11 6 0.000114719 -0.000026830 -0.000104950 12 6 0.000114552 0.000027054 -0.000105139 13 1 0.000009516 -0.000001805 -0.000005970 14 1 0.000006197 0.000003969 -0.000036544 15 1 0.000006217 -0.000004009 -0.000036751 16 1 0.000009525 0.000001827 -0.000005940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386030 RMS 0.000173001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420164790 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141111 0.662810 -0.429020 2 1 0 -2.721889 1.260592 0.259382 3 1 0 -1.553485 1.257571 -1.116083 4 6 0 -2.140456 -0.664664 -0.429192 5 1 0 -2.720644 -1.263197 0.259055 6 1 0 -1.552244 -1.258667 -1.116409 7 6 0 1.435529 -0.733507 -0.238790 8 1 0 2.011830 -1.184017 -1.052793 9 6 0 1.434838 0.734733 -0.238856 10 1 0 2.010592 1.185711 -1.052987 11 6 0 0.806523 1.505654 0.652427 12 6 0 0.807800 -1.504939 0.652464 13 1 0 0.831642 2.584911 0.620413 14 1 0 0.220463 1.117282 1.473844 15 1 0 0.221243 -1.117044 1.473752 16 1 0 0.833936 -2.584175 0.620549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804738 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.125749 2.523789 3.099602 1.080992 0.000000 6 H 2.123992 3.099602 2.516238 1.082174 1.804738 7 C 3.844248 4.637750 3.697058 3.581712 4.219265 8 H 4.587677 5.486894 4.321669 4.230850 4.911571 9 C 3.581724 4.219377 3.157999 3.844121 4.637636 10 H 4.230768 4.911648 3.565359 4.587397 5.486638 11 C 3.250917 3.558684 2.959529 3.816395 4.501354 12 C 3.816388 4.501264 4.041644 3.250885 3.558528 13 H 3.692295 3.809428 3.235133 4.527116 5.249500 14 H 3.066671 3.186360 3.142339 3.517218 3.973978 15 H 3.516979 3.973647 3.936458 3.066508 3.186150 16 H 4.527186 5.249434 4.845067 3.692355 3.809291 6 7 8 9 10 6 H 0.000000 7 C 3.157973 0.000000 8 H 3.565423 1.094387 0.000000 9 C 3.696809 1.468241 2.162641 0.000000 10 H 4.321204 2.162641 2.369728 1.094387 0.000000 11 C 4.041539 2.490735 3.405124 1.335472 2.112009 12 C 2.959622 1.335472 2.112009 2.490735 3.405124 13 H 4.844848 3.480634 4.289205 2.127286 2.479506 14 H 3.936627 2.799093 3.858609 2.134102 3.097437 15 H 3.142331 2.134102 3.097437 2.799093 3.858609 16 H 3.235404 2.127286 2.479506 3.480634 4.289205 11 12 13 14 15 11 C 0.000000 12 C 3.010594 0.000000 13 H 1.080024 4.090045 0.000000 14 H 1.081215 2.809924 1.804389 0.000000 15 H 2.809924 1.081215 3.847759 2.234326 0.000000 16 H 4.090045 1.080024 5.169086 3.847758 1.804389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288657 2.1921740 1.6234617 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732420858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.719216672720E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389088 0.000000145 0.000027733 2 1 -0.000103251 -0.000000401 -0.000059045 3 1 0.000037607 -0.000000758 0.000063635 4 6 -0.000389091 -0.000000494 0.000027719 5 1 -0.000103252 0.000000317 -0.000059048 6 1 0.000037606 0.000000782 0.000063633 7 6 0.000306648 0.000000009 0.000059648 8 1 0.000041792 0.000000038 0.000016412 9 6 0.000306368 0.000000263 0.000059426 10 1 0.000041698 -0.000000001 0.000016338 11 6 0.000104005 -0.000000486 -0.000083664 12 6 0.000103819 0.000000582 -0.000083794 13 1 0.000009888 -0.000000008 -0.000006043 14 1 -0.000007286 0.000000017 -0.000018427 15 1 -0.000007374 -0.000000023 -0.000018495 16 1 0.000009909 0.000000017 -0.000006026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389091 RMS 0.000109851 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 = 0.0007625644 Magnitude of analytic gradient = 0.0007610670 Magnitude of difference = 0.0000048467 Angle between gradients (degrees)= 0.3467 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.692996625 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14383 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156416 0.662795 -0.427856 2 1 0 -2.768833 1.260611 0.233913 3 1 0 -1.537281 1.257429 -1.088313 4 6 0 -2.155762 -0.664663 -0.428029 5 1 0 -2.767589 -1.263255 0.233585 6 1 0 -1.536041 -1.258515 -1.088639 7 6 0 1.447819 -0.733505 -0.236326 8 1 0 2.032045 -1.184002 -1.044737 9 6 0 1.447114 0.734741 -0.236403 10 1 0 2.030755 1.185714 -1.044971 11 6 0 0.810408 1.505644 0.648956 12 6 0 0.811675 -1.504925 0.648987 13 1 0 0.836083 2.584914 0.617401 14 1 0 0.216424 1.117294 1.464778 15 1 0 0.217155 -1.117060 1.464649 16 1 0 0.838387 -2.584174 0.617545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806935 0.000000 4 C 1.327459 2.126195 2.124367 0.000000 5 H 2.126195 2.523867 3.100794 1.081840 0.000000 6 H 2.124367 3.100794 2.515945 1.083107 1.806934 7 C 3.869993 4.688046 3.687888 3.609332 4.274473 8 H 4.618919 5.537104 4.324647 4.264712 4.967583 9 C 3.609330 4.274570 3.147311 3.869854 4.687921 10 H 4.264584 4.967615 3.569020 4.618597 5.536810 11 C 3.266797 3.611546 2.931101 3.829920 4.543280 12 C 3.829905 4.543184 4.020747 3.266754 3.611384 13 H 3.707041 3.859568 3.210067 4.539142 5.286036 14 H 3.069039 3.232233 3.100547 3.519283 4.010883 15 H 3.518992 4.010506 3.903058 3.068815 3.231964 16 H 4.539221 5.285981 4.828216 3.707112 3.859446 6 7 8 9 10 6 H 0.000000 7 C 3.147299 0.000000 8 H 3.569134 1.094439 0.000000 9 C 3.687627 1.468246 2.162666 0.000000 10 H 4.324141 2.162666 2.369716 1.094438 0.000000 11 C 4.020650 2.490743 3.405171 1.335495 2.112106 12 C 2.931182 1.335495 2.112107 2.490743 3.405171 13 H 4.827991 3.480657 4.289261 2.127318 2.479613 14 H 3.903273 2.799204 3.858770 2.134235 3.097631 15 H 3.100481 2.134236 3.097632 2.799204 3.858770 16 H 3.210350 2.127318 2.479614 3.480657 4.289261 11 12 13 14 15 11 C 0.000000 12 C 3.010569 0.000000 13 H 1.080037 4.090034 0.000000 14 H 1.081294 2.809960 1.804421 0.000000 15 H 2.809960 1.081295 3.847793 2.234354 0.000000 16 H 4.090034 1.080037 5.169089 3.847793 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403583 2.1661585 1.6073394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247428700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.718468311770E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.000358512 0.000285214 0.000038583 2 1 0.000186568 -0.000194034 -0.000372753 3 1 -0.000247087 -0.000190702 0.000374818 4 6 -0.000358245 -0.000285538 0.000038502 5 1 0.000186383 0.000194328 -0.000372713 6 1 -0.000247272 0.000190355 0.000374855 7 6 0.000274426 -0.000025045 0.000079052 8 1 0.000026359 0.000005000 0.000035589 9 6 0.000274128 0.000025095 0.000078658 10 1 0.000026380 -0.000004900 0.000035316 11 6 0.000103618 -0.000029048 -0.000110516 12 6 0.000103422 0.000029305 -0.000110765 13 1 0.000008349 -0.000001904 -0.000006397 14 1 0.000006543 0.000004171 -0.000037799 15 1 0.000006581 -0.000004227 -0.000038073 16 1 0.000008359 0.000001930 -0.000006358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374855 RMS 0.000179135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462226235 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155962 0.662796 -0.427784 2 1 0 -2.769326 1.260600 0.231739 3 1 0 -1.535888 1.257407 -1.086016 4 6 0 -2.155308 -0.664664 -0.427956 5 1 0 -2.768082 -1.263243 0.231411 6 1 0 -1.534648 -1.258492 -1.086343 7 6 0 1.447378 -0.733506 -0.236485 8 1 0 2.031223 -1.184005 -1.045116 9 6 0 1.446674 0.734742 -0.236562 10 1 0 2.029935 1.185717 -1.045349 11 6 0 0.810363 1.505641 0.649032 12 6 0 0.811631 -1.504923 0.649063 13 1 0 0.836008 2.584913 0.617462 14 1 0 0.216787 1.117292 1.465098 15 1 0 0.217521 -1.117058 1.464970 16 1 0 0.838312 -2.584173 0.617607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804953 0.000000 4 C 1.327460 2.125760 2.123930 0.000000 5 H 2.125760 2.523844 3.099612 1.080997 0.000000 6 H 2.123930 3.099612 2.515899 1.082277 1.804953 7 C 3.869149 4.687887 3.685826 3.608427 4.274301 8 H 4.617824 5.536400 4.322782 4.263525 4.966803 9 C 3.608425 4.274399 3.144905 3.869010 4.687762 10 H 4.263399 4.966837 3.566776 4.617503 5.536108 11 C 3.266344 3.612251 2.928636 3.829534 4.543831 12 C 3.829519 4.543735 4.018931 3.266302 3.612089 13 H 3.706610 3.860185 3.207804 4.538791 5.286474 14 H 3.069122 3.233974 3.098336 3.519355 4.012279 15 H 3.519065 4.011904 3.901289 3.068900 3.233707 16 H 4.538869 5.286419 4.826685 3.706680 3.860062 6 7 8 9 10 6 H 0.000000 7 C 3.144892 0.000000 8 H 3.566887 1.094399 0.000000 9 C 3.685565 1.468248 2.162648 0.000000 10 H 4.322278 2.162648 2.369722 1.094399 0.000000 11 C 4.018835 2.490724 3.405118 1.335460 2.112021 12 C 2.928717 1.335460 2.112021 2.490724 3.405119 13 H 4.826461 3.480647 4.289224 2.127299 2.479547 14 H 3.901503 2.799141 3.858668 2.134154 3.097504 15 H 3.098273 2.134154 3.097504 2.799141 3.858668 16 H 3.208085 2.127299 2.479547 3.480647 4.289225 11 12 13 14 15 11 C 0.000000 12 C 3.010564 0.000000 13 H 1.080038 4.090030 0.000000 14 H 1.081255 2.809940 1.804393 0.000000 15 H 2.809941 1.081255 3.847777 2.234350 0.000000 16 H 4.090030 1.080038 5.169086 3.847776 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405403 2.1670398 1.6077989 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373332574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.718450815538E-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 -0.000361894 0.000000354 0.000033308 2 1 -0.000098779 -0.000000540 -0.000063316 3 1 0.000037668 -0.000000914 0.000068703 4 6 -0.000361902 -0.000000679 0.000033290 5 1 -0.000098781 0.000000462 -0.000063319 6 1 0.000037666 0.000000938 0.000068700 7 6 0.000290921 -0.000000042 0.000057225 8 1 0.000040104 0.000000047 0.000016202 9 6 0.000290569 0.000000299 0.000056941 10 1 0.000039987 -0.000000011 0.000016107 11 6 0.000091498 -0.000000253 -0.000086815 12 6 0.000091270 0.000000339 -0.000086983 13 1 0.000008719 0.000000013 -0.000006409 14 1 -0.000007840 0.000000070 -0.000018581 15 1 -0.000007950 -0.000000077 -0.000018667 16 1 0.000008745 -0.000000005 -0.000006387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361902 RMS 0.000103696 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 = 0.0007206393 Magnitude of analytic gradient = 0.0007184296 Magnitude of difference = 0.0000063886 Angle between gradients (degrees)= 0.4773 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765796731 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40506 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170901 0.662782 -0.426454 2 1 0 -2.815459 1.260624 0.204129 3 1 0 -1.519780 1.257258 -1.055825 4 6 0 -2.170247 -0.664663 -0.426628 5 1 0 -2.814216 -1.263305 0.203799 6 1 0 -1.518541 -1.258333 -1.056154 7 6 0 1.459524 -0.733504 -0.234010 8 1 0 2.051331 -1.183989 -1.036913 9 6 0 1.458803 0.734751 -0.234100 10 1 0 2.049975 1.185718 -1.037199 11 6 0 0.814018 1.505640 0.645390 12 6 0 0.815275 -1.504918 0.645413 13 1 0 0.840179 2.584927 0.614243 14 1 0 0.212542 1.117327 1.455775 15 1 0 0.213213 -1.117096 1.455599 16 1 0 0.842498 -2.584182 0.614400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807285 0.000000 4 C 1.327445 2.126236 2.124330 0.000000 5 H 2.126237 2.523929 3.100880 1.081899 0.000000 6 H 2.124330 3.100880 2.515591 1.083268 1.807285 7 C 3.894436 4.737509 3.676243 3.635530 4.328651 8 H 4.648706 5.585872 4.325838 4.296961 5.021873 9 C 3.635510 4.328730 3.133720 3.894282 4.737370 10 H 4.296774 5.021848 3.570520 4.648331 5.585530 11 C 3.281616 3.664403 2.898696 3.842561 4.585427 12 C 3.842534 4.585323 3.997037 3.281561 3.664233 13 H 3.720792 3.909688 3.181389 4.550375 5.322777 14 H 3.070863 3.279625 3.054284 3.520882 4.049211 15 H 3.520523 4.048775 3.866273 3.070562 3.279284 16 H 4.550464 5.322735 4.809020 3.720877 3.909587 6 7 8 9 10 6 H 0.000000 7 C 3.133725 0.000000 8 H 3.570697 1.094453 0.000000 9 C 3.675966 1.468254 2.162674 0.000000 10 H 4.325280 2.162674 2.369708 1.094452 0.000000 11 C 3.996952 2.490740 3.405171 1.335485 2.112119 12 C 2.898763 1.335485 2.112120 2.490740 3.405171 13 H 4.808787 3.480675 4.289281 2.127330 2.479647 14 H 3.866548 2.799269 3.858846 2.134293 3.097702 15 H 3.054147 2.134294 3.097704 2.799269 3.858846 16 H 3.181686 2.127330 2.479648 3.480675 4.289281 11 12 13 14 15 11 C 0.000000 12 C 3.010558 0.000000 13 H 1.080053 4.090039 0.000000 14 H 1.081334 2.810007 1.804426 0.000000 15 H 2.810008 1.081335 3.847848 2.234422 0.000000 16 H 4.090039 1.080053 5.169109 3.847847 1.804428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526060 2.1420987 1.5921654 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968771475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.717728639194E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000339579 0.000303072 0.000040381 2 1 0.000226816 -0.000206631 -0.000379840 3 1 -0.000283762 -0.000202320 0.000380875 4 6 -0.000339314 -0.000303379 0.000040288 5 1 0.000226622 0.000206975 -0.000379804 6 1 -0.000283953 0.000201924 0.000380903 7 6 0.000259062 -0.000025467 0.000077144 8 1 0.000024068 0.000005004 0.000035081 9 6 0.000258701 0.000025443 0.000076640 10 1 0.000024103 -0.000004883 0.000034728 11 6 0.000098836 -0.000029250 -0.000109589 12 6 0.000098610 0.000029554 -0.000109906 13 1 0.000007790 -0.000001865 -0.000006441 14 1 0.000007071 0.000004081 -0.000036859 15 1 0.000007128 -0.000004154 -0.000037209 16 1 0.000007803 0.000001895 -0.000006391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380903 RMS 0.000184090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511768831 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170394 0.662783 -0.426378 2 1 0 -2.815873 1.260611 0.201732 3 1 0 -1.518366 1.257236 -1.053311 4 6 0 -2.169740 -0.664663 -0.426552 5 1 0 -2.814630 -1.263292 0.201402 6 1 0 -1.517127 -1.258310 -1.053640 7 6 0 1.459022 -0.733504 -0.234196 8 1 0 2.050390 -1.183992 -1.037368 9 6 0 1.458302 0.734751 -0.234286 10 1 0 2.049037 1.185721 -1.037652 11 6 0 0.813976 1.505638 0.645489 12 6 0 0.815234 -1.504916 0.645512 13 1 0 0.840105 2.584926 0.614323 14 1 0 0.212969 1.117326 1.456170 15 1 0 0.213643 -1.117094 1.455995 16 1 0 0.842423 -2.584182 0.614479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805178 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.125773 2.523904 3.099623 1.081002 0.000000 6 H 2.123867 3.099623 2.515546 1.082386 1.805178 7 C 3.893483 4.737221 3.674076 3.634509 4.328340 8 H 4.647462 5.584977 4.323872 4.295613 5.020882 9 C 3.634489 4.328419 3.131189 3.893329 4.737082 10 H 4.295430 5.020860 3.568154 4.647090 5.584638 11 C 3.281123 3.665074 2.896108 3.842140 4.585954 12 C 3.842114 4.585850 3.995143 3.281069 3.664906 13 H 3.720322 3.910271 3.179017 4.549991 5.323192 14 H 3.070995 3.281468 3.051981 3.520998 4.050696 15 H 3.520642 4.050263 3.864442 3.070698 3.281130 16 H 4.550080 5.323150 4.807425 3.720406 3.910169 6 7 8 9 10 6 H 0.000000 7 C 3.131193 0.000000 8 H 3.568328 1.094413 0.000000 9 C 3.673801 1.468256 2.162657 0.000000 10 H 4.323317 2.162657 2.369713 1.094413 0.000000 11 C 3.995058 2.490720 3.405119 1.335449 2.112034 12 C 2.896176 1.335449 2.112034 2.490720 3.405119 13 H 4.807193 3.480664 4.289244 2.127311 2.479580 14 H 3.864715 2.799207 3.858744 2.134211 3.097575 15 H 3.051847 2.134211 3.097576 2.799206 3.858744 16 H 3.179313 2.127311 2.479580 3.480664 4.289245 11 12 13 14 15 11 C 0.000000 12 C 3.010554 0.000000 13 H 1.080054 4.090036 0.000000 14 H 1.081295 2.809989 1.804399 0.000000 15 H 2.809990 1.081296 3.847833 2.234420 0.000000 16 H 4.090036 1.080054 5.169108 3.847832 1.804400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527600 2.1430597 1.5926752 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104389864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.717709072931E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000343180 0.000000595 0.000033701 2 1 -0.000092351 -0.000000714 -0.000065768 3 1 0.000034338 -0.000001068 0.000071063 4 6 -0.000343200 -0.000000905 0.000033668 5 1 -0.000092355 0.000000642 -0.000065774 6 1 0.000034333 0.000001088 0.000071057 7 6 0.000276254 -0.000000092 0.000055020 8 1 0.000038012 0.000000052 0.000015638 9 6 0.000275813 0.000000336 0.000054658 10 1 0.000037865 -0.000000018 0.000015518 11 6 0.000086532 -0.000000059 -0.000084934 12 6 0.000086255 0.000000142 -0.000085141 13 1 0.000008161 0.000000030 -0.000006379 14 1 -0.000007268 0.000000121 -0.000017934 15 1 -0.000007404 -0.000000127 -0.000018044 16 1 0.000008195 -0.000000023 -0.000006350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343200 RMS 0.000098755 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 = 0.0006870966 Magnitude of analytic gradient = 0.0006841982 Magnitude of difference = 0.0000079473 Angle between gradients (degrees)= 0.6184 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822128755 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66628 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185371 0.662768 -0.425076 2 1 0 -2.860602 1.260636 0.172545 3 1 0 -1.503759 1.257089 -1.021656 4 6 0 -2.184718 -0.664662 -0.425251 5 1 0 -2.859362 -1.263352 0.172211 6 1 0 -1.502523 -1.258155 -1.021989 7 6 0 1.471121 -0.733503 -0.231690 8 1 0 2.070285 -1.183976 -1.029144 9 6 0 1.470378 0.734761 -0.231798 10 1 0 2.068843 1.185723 -1.029499 11 6 0 0.817719 1.505644 0.641854 12 6 0 0.818963 -1.504918 0.641867 13 1 0 0.844312 2.584948 0.611063 14 1 0 0.209041 1.117381 1.446917 15 1 0 0.209633 -1.117152 1.446678 16 1 0 0.846650 -2.584199 0.611236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083384 1.807527 0.000000 4 C 1.327431 2.126253 2.124272 0.000000 5 H 2.126254 2.523988 3.100903 1.081912 0.000000 6 H 2.124272 3.100903 2.515244 1.083384 1.807527 7 C 3.918789 4.785794 3.665572 3.661607 4.381433 8 H 4.678244 5.633279 4.328123 4.328906 5.074542 9 C 3.661563 4.381487 3.121249 3.918615 4.785638 10 H 4.328643 5.074441 3.573324 4.677801 5.632875 11 C 3.296563 3.716225 2.866759 3.855330 4.626967 12 C 3.855289 4.626851 3.973793 3.296494 3.716047 13 H 3.734613 3.958850 3.153161 4.561682 5.359030 14 H 3.073148 3.326749 3.007833 3.522893 4.087525 15 H 3.522446 4.087008 3.829544 3.072749 3.326315 16 H 4.561786 5.359004 4.790225 3.734719 3.958776 6 7 8 9 10 6 H 0.000000 7 C 3.121281 0.000000 8 H 3.573585 1.094466 0.000000 9 C 3.665277 1.468264 2.162683 0.000000 10 H 4.327499 2.162683 2.369699 1.094465 0.000000 11 C 3.973724 2.490741 3.405174 1.335474 2.112127 12 C 2.866811 1.335475 2.112128 2.490741 3.405174 13 H 4.789983 3.480695 4.289298 2.127337 2.479667 14 H 3.829898 2.799346 3.858931 2.134351 3.097769 15 H 3.007604 2.134352 3.097771 2.799346 3.858931 16 H 3.153480 2.127337 2.479668 3.480695 4.289298 11 12 13 14 15 11 C 0.000000 12 C 3.010563 0.000000 13 H 1.080070 4.090061 0.000000 14 H 1.081371 2.810083 1.804432 0.000000 15 H 2.810084 1.081373 3.847936 2.234533 0.000000 16 H 4.090060 1.080070 5.169147 3.847935 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650331 2.1184242 1.5771723 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717554677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.717018692328E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-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 -0.000326633 0.000305497 0.000037248 2 1 0.000252994 -0.000208715 -0.000366479 3 1 -0.000307115 -0.000203466 0.000365954 4 6 -0.000326405 -0.000305792 0.000037139 5 1 0.000252809 0.000209101 -0.000366459 6 1 -0.000307294 0.000203028 0.000365960 7 6 0.000244345 -0.000024581 0.000073941 8 1 0.000021982 0.000004760 0.000033223 9 6 0.000243907 0.000024470 0.000073299 10 1 0.000022033 -0.000004613 0.000032776 11 6 0.000099204 -0.000027994 -0.000102633 12 6 0.000098943 0.000028361 -0.000103027 13 1 0.000007717 -0.000001748 -0.000006112 14 1 0.000007850 0.000003777 -0.000034172 15 1 0.000007929 -0.000003870 -0.000034612 16 1 0.000007733 0.000001783 -0.000006048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366479 RMS 0.000182880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553065552 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184826 0.662769 -0.424991 2 1 0 -2.860963 1.260622 0.169977 3 1 0 -1.502331 1.257069 -1.018964 4 6 0 -2.184174 -0.664663 -0.425166 5 1 0 -2.859723 -1.263338 0.169643 6 1 0 -1.501095 -1.258135 -1.019297 7 6 0 1.470582 -0.733504 -0.231898 8 1 0 2.069273 -1.183979 -1.029654 9 6 0 1.469840 0.734761 -0.232005 10 1 0 2.067836 1.185725 -1.030006 11 6 0 0.817676 1.505643 0.641965 12 6 0 0.818920 -1.504917 0.641978 13 1 0 0.844234 2.584948 0.611150 14 1 0 0.209501 1.117381 1.447360 15 1 0 0.210098 -1.117152 1.447124 16 1 0 0.846571 -2.584199 0.611323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805402 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.125785 2.523961 3.099637 1.081007 0.000000 6 H 2.123808 3.099637 2.515204 1.082496 1.805402 7 C 3.917764 4.785429 3.663341 3.660509 4.381038 8 H 4.676907 5.632266 4.326105 4.327459 5.073422 9 C 3.660466 4.381093 3.118639 3.917591 4.785273 10 H 4.327200 5.073326 3.570897 4.676468 5.631865 11 C 3.296035 3.716879 2.864071 3.854879 4.627483 12 C 3.854838 4.627368 3.971839 3.295967 3.716702 13 H 3.734109 3.959414 3.150699 4.561269 5.359434 14 H 3.073300 3.328660 3.005435 3.523026 4.089073 15 H 3.522583 4.088561 3.827653 3.072906 3.328232 16 H 4.561372 5.359408 4.788582 3.734213 3.959340 6 7 8 9 10 6 H 0.000000 7 C 3.118669 0.000000 8 H 3.571153 1.094428 0.000000 9 C 3.663048 1.468265 2.162667 0.000000 10 H 4.325486 2.162667 2.369704 1.094428 0.000000 11 C 3.971770 2.490723 3.405124 1.335440 2.112045 12 C 2.864124 1.335440 2.112045 2.490723 3.405125 13 H 4.788341 3.480684 4.289262 2.127319 2.479601 14 H 3.828004 2.799288 3.858835 2.134273 3.097648 15 H 3.005210 2.134273 3.097649 2.799287 3.858835 16 H 3.151017 2.127319 2.479601 3.480685 4.289263 11 12 13 14 15 11 C 0.000000 12 C 3.010560 0.000000 13 H 1.080071 4.090059 0.000000 14 H 1.081335 2.810068 1.804407 0.000000 15 H 2.810069 1.081336 3.847925 2.234534 0.000000 16 H 4.090059 1.080071 5.169147 3.847923 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651636 2.1194328 1.5777136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857882592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.716998965919E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000330249 0.000000850 0.000029389 2 1 -0.000084088 -0.000000897 -0.000065654 3 1 0.000028212 -0.000001193 0.000070081 4 6 -0.000330293 -0.000001151 0.000029322 5 1 -0.000084096 0.000000833 -0.000065665 6 1 0.000028203 0.000001206 0.000070069 7 6 0.000261335 -0.000000129 0.000052635 8 1 0.000035424 0.000000053 0.000014666 9 6 0.000260784 0.000000358 0.000052177 10 1 0.000035242 -0.000000021 0.000014515 11 6 0.000087626 0.000000081 -0.000078144 12 6 0.000087288 0.000000006 -0.000078398 13 1 0.000008092 0.000000042 -0.000005958 14 1 -0.000005724 0.000000160 -0.000016488 15 1 -0.000005891 -0.000000165 -0.000016625 16 1 0.000008134 -0.000000035 -0.000005922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330293 RMS 0.000094335 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 = 0.0006568994 Magnitude of analytic gradient = 0.0006535697 Magnitude of difference = 0.0000090771 Angle between gradients (degrees)= 0.7384 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856076732 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92743 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200199 0.662755 -0.423894 2 1 0 -2.903918 1.260643 0.139832 3 1 0 -1.490309 1.256933 -0.986819 4 6 0 -2.199549 -0.664662 -0.424074 5 1 0 -2.902683 -1.263392 0.139490 6 1 0 -1.489079 -1.257993 -0.987161 7 6 0 1.482701 -0.733503 -0.229359 8 1 0 2.088815 -1.183966 -1.021566 9 6 0 1.481930 0.734771 -0.229491 10 1 0 2.087261 1.185728 -1.022014 11 6 0 0.821803 1.505653 0.638516 12 6 0 0.823030 -1.504924 0.638516 13 1 0 0.848764 2.584975 0.608019 14 1 0 0.206399 1.117453 1.438522 15 1 0 0.206888 -1.117226 1.438201 16 1 0 0.851127 -2.584221 0.608215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083456 1.807664 0.000000 4 C 1.327417 2.126247 2.124201 0.000000 5 H 2.126247 2.524036 3.100873 1.081887 0.000000 6 H 2.124201 3.100872 2.514926 1.083455 1.807664 7 C 3.943492 4.832737 3.657098 3.688038 4.432655 8 H 4.707784 5.679115 4.332357 4.360819 5.125370 9 C 3.687960 4.432674 3.111334 3.943294 4.832560 10 H 4.360454 5.125170 3.578451 4.707252 5.678629 11 C 3.312354 3.766924 2.837153 3.868842 4.667809 12 C 3.868780 4.667675 3.952354 3.312268 3.766736 13 H 3.749126 4.006953 3.127053 4.573573 5.394701 14 H 3.076859 3.373599 2.963199 3.526157 4.125809 15 H 3.525592 4.125183 3.794447 3.076333 3.373047 16 H 4.573696 5.394695 4.772936 3.749261 4.006917 6 7 8 9 10 6 H 0.000000 7 C 3.111403 0.000000 8 H 3.578825 1.094478 0.000000 9 C 3.656783 1.468275 2.162694 0.000000 10 H 4.331650 2.162693 2.369694 1.094477 0.000000 11 C 3.952308 2.490746 3.405179 1.335463 2.112130 12 C 2.837190 1.335463 2.112131 2.490746 3.405179 13 H 4.772683 3.480715 4.289310 2.127339 2.479671 14 H 3.794908 2.799431 3.859022 2.134406 3.097828 15 H 2.962853 2.134408 3.097831 2.799432 3.859022 16 H 3.127406 2.127339 2.479672 3.480714 4.289311 11 12 13 14 15 11 C 0.000000 12 C 3.010578 0.000000 13 H 1.080088 4.090093 0.000000 14 H 1.081403 2.810179 1.804436 0.000000 15 H 2.810180 1.081405 3.848051 2.234679 0.000000 16 H 4.090092 1.080088 5.169197 3.848049 1.804438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772540 2.0944650 1.5620486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432004806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.716348406782E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316646 0.000294788 0.000030010 2 1 0.000264493 -0.000201730 -0.000337368 3 1 -0.000316133 -0.000195816 0.000335248 4 6 -0.000316500 -0.000295075 0.000029875 5 1 0.000264339 0.000202159 -0.000337379 6 1 -0.000316276 0.000195333 0.000335214 7 6 0.000229300 -0.000022407 0.000069121 8 1 0.000020103 0.000004284 0.000030074 9 6 0.000228764 0.000022199 0.000068311 10 1 0.000020170 -0.000004107 0.000029514 11 6 0.000102704 -0.000025335 -0.000090403 12 6 0.000102404 0.000025779 -0.000090885 13 1 0.000007966 -0.000001560 -0.000005453 14 1 0.000008612 0.000003284 -0.000029981 15 1 0.000008713 -0.000003397 -0.000030525 16 1 0.000007987 0.000001602 -0.000005372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337379 RMS 0.000175915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580053450 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199643 0.662755 -0.423798 2 1 0 -2.904238 1.260629 0.137167 3 1 0 -1.488904 1.256917 -0.984015 4 6 0 -2.198994 -0.664662 -0.423977 5 1 0 -2.903003 -1.263378 0.136825 6 1 0 -1.487674 -1.257977 -0.984357 7 6 0 1.482158 -0.733504 -0.229577 8 1 0 2.087803 -1.183968 -1.022095 9 6 0 1.481389 0.734771 -0.229708 10 1 0 2.086255 1.185730 -1.022539 11 6 0 0.821753 1.505653 0.638624 12 6 0 0.822980 -1.504924 0.638625 13 1 0 0.848678 2.584976 0.608100 14 1 0 0.206849 1.117455 1.438974 15 1 0 0.207345 -1.117228 1.438656 16 1 0 0.851040 -2.584223 0.608295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805612 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.125794 2.524008 3.099653 1.081013 0.000000 6 H 2.123756 3.099653 2.514895 1.082600 1.805612 7 C 3.942452 4.832343 3.654882 3.686924 4.432229 8 H 4.706436 5.678065 4.330381 4.359363 5.124212 9 C 3.686848 4.432250 3.108738 3.942254 4.832167 10 H 4.359004 5.124017 3.576075 4.705909 5.677583 11 C 3.311805 3.767559 2.834424 3.868372 4.668312 12 C 3.868310 4.668179 3.950384 3.311720 3.767373 13 H 3.748601 4.007499 3.124557 4.573143 5.395094 14 H 3.076992 3.375510 2.960727 3.526275 4.127365 15 H 3.525715 4.126745 3.792514 3.076473 3.374965 16 H 4.573264 5.395087 4.771283 3.748733 4.007462 6 7 8 9 10 6 H 0.000000 7 C 3.108805 0.000000 8 H 3.576442 1.094444 0.000000 9 C 3.654569 1.468276 2.162679 0.000000 10 H 4.329680 2.162679 2.369698 1.094444 0.000000 11 C 3.950338 2.490730 3.405134 1.335432 2.112056 12 C 2.834462 1.335432 2.112056 2.490730 3.405135 13 H 4.771032 3.480705 4.289278 2.127322 2.479611 14 H 3.792970 2.799380 3.858938 2.134337 3.097721 15 H 2.960387 2.134337 3.097721 2.799380 3.858937 16 H 3.124908 2.127322 2.479611 3.480705 4.289279 11 12 13 14 15 11 C 0.000000 12 C 3.010577 0.000000 13 H 1.080090 4.090094 0.000000 14 H 1.081371 2.810169 1.804415 0.000000 15 H 2.810170 1.081372 3.848044 2.234683 0.000000 16 H 4.090093 1.080090 5.169199 3.848042 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773742 2.0954739 1.5625929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571255017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.716330195506E-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 -0.000320061 0.000001030 0.000021517 2 1 -0.000074640 -0.000001021 -0.000062778 3 1 0.000020474 -0.000001236 0.000065799 4 6 -0.000320144 -0.000001326 0.000021390 5 1 -0.000074654 0.000000966 -0.000062798 6 1 0.000020458 0.000001241 0.000065777 7 6 0.000245142 -0.000000140 0.000049693 8 1 0.000032352 0.000000047 0.000013295 9 6 0.000244457 0.000000353 0.000049115 10 1 0.000032128 -0.000000018 0.000013105 11 6 0.000092671 0.000000158 -0.000067280 12 6 0.000092263 -0.000000060 -0.000067582 13 1 0.000008346 0.000000047 -0.000005204 14 1 -0.000003493 0.000000179 -0.000014362 15 1 -0.000003698 -0.000000181 -0.000014532 16 1 0.000008399 -0.000000039 -0.000005156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320144 RMS 0.000089951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264706 Magnitude of analytic gradient = 0.0006231986 Magnitude of difference = 0.0000093271 Angle between gradients (degrees)= 0.8009 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872993591 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18851 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215671 0.662741 -0.423056 2 1 0 -2.945183 1.260643 0.106735 3 1 0 -1.480208 1.256798 -0.952327 4 6 0 -2.215027 -0.664663 -0.423244 5 1 0 -2.943959 -1.263423 0.106377 6 1 0 -1.478990 -1.257857 -0.952686 7 6 0 1.494325 -0.733504 -0.227018 8 1 0 2.106831 -1.183958 -1.014315 9 6 0 1.493515 0.734782 -0.227182 10 1 0 2.105126 1.185736 -1.014886 11 6 0 0.826503 1.505665 0.635525 12 6 0 0.827707 -1.504930 0.635508 13 1 0 0.853759 2.585004 0.605252 14 1 0 0.205000 1.117536 1.430872 15 1 0 0.205353 -1.117309 1.430440 16 1 0 0.856157 -2.584245 0.605481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083484 1.807700 0.000000 4 C 1.327404 2.126219 2.124124 0.000000 5 H 2.126220 2.524066 3.100796 1.081829 0.000000 6 H 2.124123 3.100795 2.514655 1.083484 1.807700 7 C 3.968879 4.878242 3.651743 3.715176 4.482223 8 H 4.737500 5.723257 4.339123 4.392890 5.174238 9 C 3.715052 4.482194 3.105055 3.968648 4.878038 10 H 4.392388 5.173903 3.586584 4.736849 5.722663 11 C 3.329555 3.816447 2.811428 3.883583 4.707890 12 C 3.883491 4.707727 3.933807 3.329450 3.816251 13 H 3.764826 4.053938 3.104446 4.586457 5.429726 14 H 3.082780 3.420156 2.922149 3.531361 4.164036 15 H 3.530634 4.163259 3.762324 3.082089 3.419452 16 H 4.586603 5.429741 4.758044 3.765002 4.053955 6 7 8 9 10 6 H 0.000000 7 C 3.105180 0.000000 8 H 3.587112 1.094490 0.000000 9 C 3.651404 1.468287 2.162706 0.000000 10 H 4.338306 2.162706 2.369695 1.094489 0.000000 11 C 3.933798 2.490752 3.405184 1.335450 2.112129 12 C 2.811451 1.335451 2.112130 2.490752 3.405185 13 H 4.757779 3.480732 4.289319 2.127335 2.479661 14 H 3.762933 2.799520 3.859116 2.134459 3.097881 15 H 2.921653 2.134461 3.097884 2.799520 3.859116 16 H 3.104851 2.127335 2.479662 3.480732 4.289320 11 12 13 14 15 11 C 0.000000 12 C 3.010595 0.000000 13 H 1.080107 4.090129 0.000000 14 H 1.081429 2.810284 1.804438 0.000000 15 H 2.810287 1.081431 3.848179 2.234845 0.000000 16 H 4.090128 1.080107 5.169249 3.848176 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889053 2.0697454 1.5465779 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062786649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.715726263370E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-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 -0.000306192 0.000272823 0.000020314 2 1 0.000260595 -0.000186843 -0.000297187 3 1 -0.000309767 -0.000180786 0.000293923 4 6 -0.000306182 -0.000273105 0.000020136 5 1 0.000260499 0.000187323 -0.000297250 6 1 -0.000309847 0.000180248 0.000293829 7 6 0.000213119 -0.000019298 0.000062753 8 1 0.000018353 0.000003652 0.000026011 9 6 0.000212452 0.000018978 0.000061730 10 1 0.000018434 -0.000003440 0.000025315 11 6 0.000106887 -0.000021684 -0.000074745 12 6 0.000106532 0.000022221 -0.000075331 13 1 0.000008324 -0.000001334 -0.000004573 14 1 0.000009159 0.000002679 -0.000024894 15 1 0.000009281 -0.000002817 -0.000025564 16 1 0.000008352 0.000001383 -0.000004467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309847 RMS 0.000163767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587943342 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215130 0.662741 -0.422947 2 1 0 -2.945481 1.260630 0.104045 3 1 0 -1.478857 1.256788 -0.949477 4 6 0 -2.214486 -0.664663 -0.423135 5 1 0 -2.944256 -1.263409 0.103687 6 1 0 -1.477639 -1.257846 -0.949836 7 6 0 1.493809 -0.733505 -0.227234 8 1 0 2.105878 -1.183960 -1.014828 9 6 0 1.493001 0.734782 -0.227397 10 1 0 2.104182 1.185737 -1.015395 11 6 0 0.826442 1.505666 0.635619 12 6 0 0.827648 -1.504931 0.635603 13 1 0 0.853665 2.585006 0.605317 14 1 0 0.205406 1.117541 1.431297 15 1 0 0.205766 -1.117313 1.430869 16 1 0 0.856060 -2.584247 0.605544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805799 0.000000 4 C 1.327404 2.125800 2.123714 0.000000 5 H 2.125800 2.524039 3.099668 1.081019 0.000000 6 H 2.123714 3.099669 2.514634 1.082693 1.805799 7 C 3.967875 4.877869 3.649608 3.714104 4.481822 8 H 4.736217 5.722249 4.337263 4.391506 5.173128 9 C 3.713982 4.481795 3.102552 3.967647 4.877667 10 H 4.391011 5.172799 3.584349 4.735572 5.721660 11 C 3.329001 3.817069 2.808714 3.883109 4.708386 12 C 3.883018 4.708225 3.931861 3.328897 3.816874 13 H 3.764297 4.054473 3.101968 4.586023 5.430114 14 H 3.082865 3.422011 2.919626 3.531437 4.165555 15 H 3.530718 4.164785 3.760367 3.082182 3.421316 16 H 4.586168 5.430129 4.756415 3.764471 4.054489 6 7 8 9 10 6 H 0.000000 7 C 3.102674 0.000000 8 H 3.584868 1.094461 0.000000 9 C 3.649272 1.468288 2.162693 0.000000 10 H 4.336454 2.162693 2.369698 1.094461 0.000000 11 C 3.931851 2.490739 3.405146 1.335424 2.112065 12 C 2.808739 1.335424 2.112065 2.490739 3.405147 13 H 4.756153 3.480724 4.289291 2.127320 2.479608 14 H 3.760970 2.799478 3.859045 2.134401 3.097790 15 H 2.919137 2.134401 3.097790 2.799478 3.859045 16 H 3.102370 2.127320 2.479608 3.480724 4.289293 11 12 13 14 15 11 C 0.000000 12 C 3.010597 0.000000 13 H 1.080108 4.090132 0.000000 14 H 1.081402 2.810280 1.804421 0.000000 15 H 2.810281 1.081403 3.848178 2.234854 0.000000 16 H 4.090131 1.080108 5.169254 3.848175 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890281 2.0707094 1.5470982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195630553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.715710753831E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309330 0.000001117 0.000011939 2 1 -0.000064907 -0.000001068 -0.000057746 3 1 0.000012584 -0.000001201 0.000059158 4 6 -0.000309473 -0.000001412 0.000011721 5 1 -0.000064931 0.000001022 -0.000057781 6 1 0.000012558 0.000001198 0.000059121 7 6 0.000227067 -0.000000128 0.000045961 8 1 0.000028915 0.000000035 0.000011624 9 6 0.000226207 0.000000323 0.000045225 10 1 0.000028635 -0.000000011 0.000011383 11 6 0.000098948 0.000000160 -0.000053990 12 6 0.000098449 -0.000000046 -0.000054349 13 1 0.000008710 0.000000044 -0.000004238 14 1 -0.000000977 0.000000178 -0.000011821 15 1 -0.000001231 -0.000000175 -0.000012031 16 1 0.000008776 -0.000000035 -0.000004176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309473 RMS 0.000085244 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 = 0.0005933782 Magnitude of analytic gradient = 0.0005905887 Magnitude of difference = 0.0000087801 Angle between gradients (degrees)= 0.8058 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869041329 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44952 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231904 0.662727 -0.422649 2 1 0 -2.984364 1.260635 0.073843 3 1 0 -1.473704 1.256689 -0.918914 4 6 0 -2.231270 -0.664665 -0.422852 5 1 0 -2.983159 -1.263444 0.073457 6 1 0 -1.472507 -1.257751 -0.919303 7 6 0 1.505981 -0.733505 -0.224690 8 1 0 2.124203 -1.183956 -1.007522 9 6 0 1.505118 0.734793 -0.224900 10 1 0 2.122292 1.185746 -1.008267 11 6 0 0.831949 1.505675 0.632992 12 6 0 0.833122 -1.504933 0.632954 13 1 0 0.859424 2.585031 0.602875 14 1 0 0.205093 1.117624 1.424191 15 1 0 0.205259 -1.117393 1.423608 16 1 0 0.861869 -2.584265 0.603149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081755 0.000000 3 H 1.083484 1.807671 0.000000 4 C 1.327391 2.126178 2.124049 0.000000 5 H 2.126179 2.524079 3.100698 1.081756 0.000000 6 H 2.124049 3.100696 2.514441 1.083483 1.807671 7 C 3.995051 4.922287 3.649842 3.743134 4.530132 8 H 4.767387 5.765660 4.348510 4.425116 5.221109 9 C 3.742944 4.530033 3.102807 3.994779 4.922052 10 H 4.424423 5.220585 3.597805 4.766574 5.764919 11 C 3.348452 3.864833 2.790419 3.899806 4.747225 12 C 3.899671 4.747017 3.918712 3.348325 3.864629 13 H 3.781965 4.099830 3.086068 4.600546 5.464109 14 H 3.091392 3.466486 2.885799 3.538924 4.202251 15 H 3.537973 4.201259 3.733978 3.090478 3.465581 16 H 4.600723 5.464150 4.746000 3.782203 4.099925 6 7 8 9 10 6 H 0.000000 7 C 3.103016 0.000000 8 H 3.598548 1.094500 0.000000 9 C 3.649476 1.468299 2.162721 0.000000 10 H 4.347547 2.162720 2.369703 1.094499 0.000000 11 C 3.918757 2.490756 3.405190 1.335437 2.112124 12 C 2.790435 1.335438 2.112127 2.490756 3.405191 13 H 4.745724 3.480745 4.289325 2.127325 2.479639 14 H 3.734797 2.799606 3.859207 2.134507 3.097926 15 H 2.885105 2.134510 3.097930 2.799607 3.859207 16 H 3.086553 2.127324 2.479640 3.480745 4.289326 11 12 13 14 15 11 C 0.000000 12 C 3.010608 0.000000 13 H 1.080126 4.090160 0.000000 14 H 1.081447 2.810388 1.804437 0.000000 15 H 2.810391 1.081450 3.848308 2.235016 0.000000 16 H 4.090158 1.080126 5.169297 3.848304 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997021 2.0441067 1.5307009 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584938368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.715157286638E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -0.000292505 0.000245504 0.000010271 2 1 0.000246469 -0.000168065 -0.000253977 3 1 -0.000292971 -0.000162428 0.000250190 4 6 -0.000292695 -0.000245787 0.000010023 5 1 0.000246463 0.000168623 -0.000254113 6 1 -0.000292955 0.000161808 0.000250016 7 6 0.000195547 -0.000015647 0.000055143 8 1 0.000016717 0.000002948 0.000021494 9 6 0.000194698 0.000015195 0.000053841 10 1 0.000016807 -0.000002694 0.000020627 11 6 0.000109445 -0.000017455 -0.000057914 12 6 0.000109005 0.000018109 -0.000058630 13 1 0.000008585 -0.000001086 -0.000003612 14 1 0.000009314 0.000002039 -0.000019527 15 1 0.000009453 -0.000002206 -0.000020353 16 1 0.000008624 0.000001143 -0.000003477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292971 RMS 0.000148966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573584415 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231402 0.662727 -0.422533 2 1 0 -2.984640 1.260623 0.071201 3 1 0 -1.472451 1.256683 -0.916097 4 6 0 -2.230768 -0.664665 -0.422736 5 1 0 -2.983434 -1.263431 0.070815 6 1 0 -1.471253 -1.257744 -0.916487 7 6 0 1.505514 -0.733506 -0.224892 8 1 0 2.123353 -1.183957 -1.007994 9 6 0 1.504654 0.734793 -0.225100 10 1 0 2.121451 1.185747 -1.008733 11 6 0 0.831881 1.505677 0.633066 12 6 0 0.833055 -1.504936 0.633030 13 1 0 0.859324 2.585034 0.602919 14 1 0 0.205437 1.117630 1.424566 15 1 0 0.205612 -1.117399 1.423988 16 1 0 0.861768 -2.584269 0.603192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082772 1.805959 0.000000 4 C 1.327392 2.125801 2.123682 0.000000 5 H 2.125801 2.524055 3.099684 1.081027 0.000000 6 H 2.123683 3.099684 2.514427 1.082772 1.805959 7 C 3.994130 4.921961 3.647861 3.742150 4.529782 8 H 4.766225 5.764739 4.346834 4.423863 5.220097 9 C 3.741963 4.529685 3.100483 3.993860 4.921727 10 H 4.423179 5.219581 3.595796 4.765420 5.764005 11 C 3.347918 3.865433 2.787804 3.899349 4.747706 12 C 3.899215 4.747501 3.916847 3.347792 3.865230 13 H 3.781456 4.100347 3.083684 4.600129 5.464487 14 H 3.091423 3.468231 2.883287 3.538954 4.203688 15 H 3.538012 4.202705 3.732045 3.090519 3.467336 16 H 4.600304 5.464527 4.744441 3.781691 4.100441 6 7 8 9 10 6 H 0.000000 7 C 3.100689 0.000000 8 H 3.596528 1.094477 0.000000 9 C 3.647498 1.468300 2.162710 0.000000 10 H 4.345881 2.162710 2.369705 1.094477 0.000000 11 C 3.916891 2.490746 3.405159 1.335416 2.112073 12 C 2.787820 1.335415 2.112073 2.490746 3.405161 13 H 4.744169 3.480739 4.289301 2.127312 2.479595 14 H 3.732857 2.799575 3.859152 2.134461 3.097853 15 H 2.882602 2.134462 3.097854 2.799575 3.859152 16 H 3.084166 2.127312 2.479595 3.480739 4.289303 11 12 13 14 15 11 C 0.000000 12 C 3.010613 0.000000 13 H 1.080127 4.090165 0.000000 14 H 1.081426 2.810389 1.804424 0.000000 15 H 2.810391 1.081428 3.848312 2.235029 0.000000 16 H 4.090164 1.080127 5.169304 3.848309 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998323 2.0449866 1.5311747 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707150861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.715144727916E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295403 0.000001088 0.000002674 2 1 -0.000055750 -0.000001026 -0.000051650 3 1 0.000005839 -0.000001096 0.000051579 4 6 -0.000295633 -0.000001387 0.000002323 5 1 -0.000055787 0.000000987 -0.000051705 6 1 0.000005798 0.000001083 0.000051519 7 6 0.000207084 -0.000000103 0.000041437 8 1 0.000025313 0.000000021 0.000009815 9 6 0.000205990 0.000000279 0.000040486 10 1 0.000024956 -0.000000001 0.000009508 11 6 0.000103841 0.000000112 -0.000040280 12 6 0.000103214 0.000000024 -0.000040716 13 1 0.000008976 0.000000037 -0.000003214 14 1 0.000001412 0.000000159 -0.000009188 15 1 0.000001090 -0.000000152 -0.000009455 16 1 0.000009060 -0.000000026 -0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295633 RMS 0.000079951 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 = 0.0005560138 Magnitude of analytic gradient = 0.0005539170 Magnitude of difference = 0.0000076863 Angle between gradients (degrees)= 0.7635 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854688853 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71052 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248856 0.662712 -0.422696 2 1 0 -3.021583 1.260621 0.041460 3 1 0 -1.470571 1.256602 -0.886893 4 6 0 -2.248240 -0.664668 -0.422925 5 1 0 -3.020411 -1.263456 0.041024 6 1 0 -1.469408 -1.257674 -0.887335 7 6 0 1.517610 -0.733507 -0.222407 8 1 0 2.140817 -1.183958 -1.001289 9 6 0 1.516671 0.734804 -0.222681 10 1 0 2.138612 1.185761 -1.002282 11 6 0 0.838161 1.505681 0.630975 12 6 0 0.839291 -1.504931 0.630908 13 1 0 0.865777 2.585054 0.600944 14 1 0 0.206766 1.117709 1.418611 15 1 0 0.206667 -1.117470 1.417814 16 1 0 0.868291 -2.584279 0.601286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081685 0.000000 3 H 1.083472 1.807621 0.000000 4 C 1.327381 2.126135 2.123986 0.000000 5 H 2.126137 2.524077 3.100602 1.081686 0.000000 6 H 2.123985 3.100599 2.514277 1.083472 1.807621 7 C 4.021916 4.964921 3.651205 3.771812 4.576447 8 H 4.797311 5.806347 4.360223 4.457352 5.266024 9 C 3.771525 4.576244 3.104363 4.021589 4.964645 10 H 4.456386 5.265227 3.611722 4.796270 5.805400 11 C 3.369050 3.912187 2.774204 3.917524 4.785890 12 C 3.917322 4.785611 3.907077 3.368895 3.911978 13 H 3.800550 4.144722 3.071965 4.615854 5.497909 14 H 3.102824 3.512721 2.854488 3.548969 4.240562 15 H 3.547692 4.239253 3.709585 3.101599 3.511537 16 H 4.616070 5.497980 4.736805 3.800879 4.144933 6 7 8 9 10 6 H 0.000000 7 C 3.104699 0.000000 8 H 3.612775 1.094510 0.000000 9 C 3.650808 1.468311 2.162739 0.000000 10 H 4.359059 2.162738 2.369720 1.094508 0.000000 11 C 3.907207 2.490757 3.405196 1.335424 2.112120 12 C 2.774219 1.335424 2.112122 2.490757 3.405197 13 H 4.736520 3.480752 4.289328 2.127309 2.479609 14 H 3.710713 2.799688 3.859293 2.134551 3.097964 15 H 2.853523 2.134555 3.097970 2.799689 3.859294 16 H 3.072574 2.127309 2.479610 3.480752 4.289329 11 12 13 14 15 11 C 0.000000 12 C 3.010612 0.000000 13 H 1.080144 4.090180 0.000000 14 H 1.081459 2.810481 1.804433 0.000000 15 H 2.810484 1.081462 3.848427 2.235180 0.000000 16 H 4.090179 1.080144 5.169334 3.848422 1.804437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094850 2.0176685 1.5144910 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998450363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.714642713418E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 -0.000274274 0.000218839 0.000001676 2 1 0.000229070 -0.000149577 -0.000214413 3 1 -0.000272561 -0.000144752 0.000210605 4 6 -0.000274744 -0.000219129 0.000001325 5 1 0.000229194 0.000150262 -0.000214649 6 1 -0.000272407 0.000143997 0.000210324 7 6 0.000176702 -0.000011991 0.000046943 8 1 0.000015116 0.000002272 0.000017069 9 6 0.000175587 0.000011375 0.000045254 10 1 0.000015204 -0.000001964 0.000015975 11 6 0.000109037 -0.000013196 -0.000042012 12 6 0.000108464 0.000014002 -0.000042912 13 1 0.000008615 -0.000000839 -0.000002704 14 1 0.000009091 0.000001443 -0.000014460 15 1 0.000009237 -0.000001645 -0.000015493 16 1 0.000008670 0.000000905 -0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274744 RMS 0.000134118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543348212 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248403 0.662713 -0.422579 2 1 0 -3.021826 1.260611 0.038913 3 1 0 -1.469445 1.256598 -0.884165 4 6 0 -2.247786 -0.664668 -0.422808 5 1 0 -3.020653 -1.263445 0.038477 6 1 0 -1.468282 -1.257671 -0.884607 7 6 0 1.517198 -0.733507 -0.222591 8 1 0 2.140075 -1.183959 -1.001713 9 6 0 1.516263 0.734804 -0.222864 10 1 0 2.137883 1.185760 -1.002698 11 6 0 0.838089 1.505684 0.631032 12 6 0 0.839221 -1.504934 0.630966 13 1 0 0.865678 2.585058 0.600971 14 1 0 0.207048 1.117717 1.418934 15 1 0 0.206960 -1.117478 1.418144 16 1 0 0.868189 -2.584283 0.601311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082837 1.806093 0.000000 4 C 1.327381 2.125800 2.123660 0.000000 5 H 2.125800 2.524056 3.099698 1.081036 0.000000 6 H 2.123660 3.099699 2.514270 1.082838 1.806093 7 C 4.021092 4.964638 3.649416 3.770933 4.576143 8 H 4.796283 5.805518 4.358758 4.456245 5.265114 9 C 3.770649 4.575942 3.102264 4.020767 4.964363 10 H 4.455291 5.264328 3.609970 4.795253 5.804579 11 C 3.368550 3.912749 2.771747 3.917095 4.786344 12 C 3.916896 4.786068 3.905333 3.368398 3.912542 13 H 3.800075 4.145208 3.069729 4.615464 5.498267 14 H 3.102811 3.514328 2.852048 3.548961 4.241892 15 H 3.547696 4.240595 3.707721 3.101600 3.513157 16 H 4.615678 5.498338 4.735351 3.800401 4.145418 6 7 8 9 10 6 H 0.000000 7 C 3.102596 0.000000 8 H 3.611009 1.094492 0.000000 9 C 3.649023 1.468312 2.162730 0.000000 10 H 4.357606 2.162730 2.369721 1.094492 0.000000 11 C 3.905463 2.490750 3.405173 1.335407 2.112081 12 C 2.771763 1.335407 2.112081 2.490751 3.405175 13 H 4.735069 3.480748 4.289309 2.127300 2.479575 14 H 3.708841 2.799666 3.859253 2.134518 3.097911 15 H 2.851096 2.134518 3.097912 2.799666 3.859254 16 H 3.070334 2.127299 2.479574 3.480748 4.289312 11 12 13 14 15 11 C 0.000000 12 C 3.010618 0.000000 13 H 1.080145 4.090188 0.000000 14 H 1.081444 2.810487 1.804424 0.000000 15 H 2.810489 1.081446 3.848436 2.235196 0.000000 16 H 4.090186 1.080145 5.169342 3.848431 1.804427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096186 2.0184502 1.5149108 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108587179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.714632655478E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277052 0.000000988 -0.000004816 2 1 -0.000047610 -0.000000932 -0.000045578 3 1 0.000000865 -0.000000966 0.000044362 4 6 -0.000277405 -0.000001300 -0.000005355 5 1 -0.000047668 0.000000903 -0.000045665 6 1 0.000000805 0.000000942 0.000044270 7 6 0.000185701 -0.000000078 0.000036350 8 1 0.000021750 0.000000009 0.000008034 9 6 0.000184275 0.000000234 0.000035096 10 1 0.000021285 0.000000006 0.000007632 11 6 0.000105695 0.000000052 -0.000027771 12 6 0.000104875 0.000000115 -0.000028317 13 1 0.000009005 0.000000028 -0.000002272 14 1 0.000003393 0.000000135 -0.000006732 15 1 0.000002972 -0.000000121 -0.000007078 16 1 0.000009114 -0.000000014 -0.000002161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277405 RMS 0.000073948 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 = 0.0005137924 Magnitude of analytic gradient = 0.0005123257 Magnitude of difference = 0.0000065051 Angle between gradients (degrees)= 0.7078 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.848008730 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97156 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266383 0.662697 -0.423165 2 1 0 -3.057073 1.260604 0.009549 3 1 0 -1.470274 1.256530 -0.856141 4 6 0 -2.265795 -0.664675 -0.423438 5 1 0 -3.055955 -1.263462 0.009030 6 1 0 -1.469168 -1.257623 -0.856670 7 6 0 1.529129 -0.733508 -0.220202 8 1 0 2.156591 -1.183967 -0.995671 9 6 0 1.528079 0.734815 -0.220575 10 1 0 2.153953 1.185777 -0.997031 11 6 0 0.845083 1.505683 0.629485 12 6 0 0.846149 -1.504921 0.629376 13 1 0 0.872760 2.585073 0.599467 14 1 0 0.209992 1.117792 1.414190 15 1 0 0.209499 -1.117538 1.413076 16 1 0 0.875374 -2.584285 0.599913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081630 0.000000 3 H 1.083465 1.807586 0.000000 4 C 1.327372 2.126099 2.123939 0.000000 5 H 2.126102 2.524067 3.100527 1.081632 0.000000 6 H 2.123937 3.100523 2.514154 1.083463 1.807585 7 C 4.049259 5.006247 3.655282 3.800986 4.621298 8 H 4.827073 5.845398 4.373745 4.489389 5.309085 9 C 3.800551 4.620934 3.109060 4.048853 5.005917 10 H 4.488017 5.307880 3.627654 4.825697 5.844148 11 C 3.391153 3.958687 2.762253 3.936581 4.824027 12 C 3.936276 4.823635 3.898485 3.390963 3.958478 13 H 3.820409 4.188771 3.061638 4.632249 5.531242 14 H 3.116957 3.559090 2.827887 3.561402 4.279165 15 H 3.559637 4.277376 3.688792 3.115278 3.557504 16 H 4.632518 5.531351 4.730119 3.820877 4.189160 6 7 8 9 10 6 H 0.000000 7 C 3.109594 0.000000 8 H 3.629170 1.094520 0.000000 9 C 3.654849 1.468323 2.162759 0.000000 10 H 4.372289 2.162758 2.369746 1.094518 0.000000 11 C 3.898754 2.490755 3.405202 1.335411 2.112116 12 C 2.762279 1.335411 2.112119 2.490756 3.405203 13 H 4.729828 3.480755 4.289329 2.127291 2.479575 14 H 3.690390 2.799763 3.859374 2.134592 3.097999 15 H 2.826535 2.134596 3.098006 2.799764 3.859375 16 H 3.062441 2.127290 2.479576 3.480755 4.289331 11 12 13 14 15 11 C 0.000000 12 C 3.010605 0.000000 13 H 1.080162 4.090190 0.000000 14 H 1.081464 2.810561 1.804425 0.000000 15 H 2.810565 1.081468 3.848533 2.235330 0.000000 16 H 4.090187 1.080161 5.169359 3.848526 1.804430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182139 1.9907161 1.4980962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321127776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.714181518985E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.000251757 0.000197415 -0.000004587 2 1 0.000214852 -0.000134605 -0.000182278 3 1 -0.000254945 -0.000130751 0.000178743 4 6 -0.000252636 -0.000197729 -0.000005094 5 1 0.000215171 0.000135507 -0.000182655 6 1 -0.000254587 0.000129767 0.000178312 7 6 0.000157037 -0.000008717 0.000038807 8 1 0.000013495 0.000001691 0.000013115 9 6 0.000155512 0.000007892 0.000036552 10 1 0.000013562 -0.000001314 0.000011706 11 6 0.000105471 -0.000009294 -0.000028248 12 6 0.000104673 0.000010307 -0.000029419 13 1 0.000008376 -0.000000609 -0.000001928 14 1 0.000008593 0.000000932 -0.000010006 15 1 0.000008728 -0.000001178 -0.000011325 16 1 0.000008455 0.000000687 -0.000001695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254945 RMS 0.000121219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580034339 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265971 0.662698 -0.423051 2 1 0 -3.057269 1.260597 0.007094 3 1 0 -1.469273 1.256527 -0.853505 4 6 0 -2.265383 -0.664675 -0.423324 5 1 0 -3.056151 -1.263452 0.006575 6 1 0 -1.468167 -1.257623 -0.854034 7 6 0 1.528762 -0.733508 -0.220371 8 1 0 2.155935 -1.183967 -0.996055 9 6 0 1.527716 0.734815 -0.220741 10 1 0 2.153314 1.185777 -0.997405 11 6 0 0.845010 1.505687 0.629529 12 6 0 0.846078 -1.504925 0.629422 13 1 0 0.872663 2.585078 0.599483 14 1 0 0.210224 1.117801 1.414471 15 1 0 0.209748 -1.117548 1.413367 16 1 0 0.875273 -2.584290 0.599926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806206 0.000000 4 C 1.327372 2.125797 2.123644 0.000000 5 H 2.125797 2.524049 3.099712 1.081046 0.000000 6 H 2.123645 3.099713 2.514151 1.082891 1.806205 7 C 4.048514 5.005984 3.653671 3.800192 4.621014 8 H 4.826153 5.844630 4.372467 4.488400 5.308242 9 C 3.799762 4.620654 3.107172 4.048112 5.005655 10 H 4.487045 5.307051 3.626133 4.824792 5.843391 11 C 3.390686 3.959201 2.759959 3.936180 4.824444 12 C 3.935878 4.824057 3.896863 3.390499 3.958995 13 H 3.819966 4.189217 3.059556 4.631885 5.531573 14 H 3.116913 3.560564 2.825539 3.561368 4.280391 15 H 3.559619 4.278618 3.687011 3.115252 3.558995 16 H 4.632151 5.531681 4.728767 3.820430 4.189603 6 7 8 9 10 6 H 0.000000 7 C 3.107701 0.000000 8 H 3.627631 1.094507 0.000000 9 C 3.653243 1.468324 2.162752 0.000000 10 H 4.371027 2.162753 2.369745 1.094507 0.000000 11 C 3.897131 2.490752 3.405186 1.335399 2.112088 12 C 2.759987 1.335399 2.112088 2.490752 3.405188 13 H 4.728482 3.480753 4.289315 2.127283 2.479549 14 H 3.688598 2.799750 3.859348 2.134569 3.097962 15 H 2.824204 2.134570 3.097963 2.799750 3.859349 16 H 3.060352 2.127282 2.479548 3.480753 4.289319 11 12 13 14 15 11 C 0.000000 12 C 3.010613 0.000000 13 H 1.080163 4.090199 0.000000 14 H 1.081454 2.810571 1.804420 0.000000 15 H 2.810573 1.081456 3.848545 2.235349 0.000000 16 H 4.090197 1.080162 5.169369 3.848539 1.804423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183434 1.9914145 1.4984715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420855363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.714173218750E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254577 0.000000884 -0.000010004 2 1 -0.000040501 -0.000000843 -0.000040171 3 1 -0.000002389 -0.000000861 0.000038202 4 6 -0.000255108 -0.000001226 -0.000010810 5 1 -0.000040586 0.000000824 -0.000040301 6 1 -0.000002479 0.000000822 0.000038066 7 6 0.000163687 -0.000000055 0.000031034 8 1 0.000018376 -0.000000001 0.000006395 9 6 0.000161767 0.000000195 0.000029330 10 1 0.000017748 0.000000010 0.000005852 11 6 0.000104160 0.000000017 -0.000017223 12 6 0.000103039 0.000000195 -0.000017943 13 1 0.000008763 0.000000022 -0.000001483 14 1 0.000004881 0.000000116 -0.000004574 15 1 0.000004310 -0.000000093 -0.000005041 16 1 0.000008909 -0.000000004 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255108 RMS 0.000067300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673000 Magnitude of analytic gradient = 0.0004662664 Magnitude of difference = 0.0000056000 Angle between gradients (degrees)= 0.6756 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860355854 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23267 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284307 0.662680 -0.423998 2 1 0 -3.091081 1.260589 -0.022162 3 1 0 -1.472200 1.256463 -0.826251 4 6 0 -2.283768 -0.664685 -0.424346 5 1 0 -3.090057 -1.263463 -0.022821 6 1 0 -1.471192 -1.257596 -0.826928 7 6 0 1.540459 -0.733508 -0.218106 8 1 0 2.171483 -1.183980 -0.990684 9 6 0 1.539236 0.734826 -0.218631 10 1 0 2.168170 1.185794 -0.992620 11 6 0 0.852637 1.505685 0.628511 12 6 0 0.853601 -1.504904 0.628338 13 1 0 0.880281 2.585090 0.598423 14 1 0 0.214725 1.117875 1.410965 15 1 0 0.213619 -1.117596 1.409358 16 1 0 0.883048 -2.584283 0.599032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081597 0.000000 3 H 1.083468 1.807582 0.000000 4 C 1.327365 2.126073 2.123907 0.000000 5 H 2.126077 2.524052 3.100482 1.081600 0.000000 6 H 2.123904 3.100475 2.514060 1.083465 1.807580 7 C 4.076833 5.046383 3.661412 3.830403 4.664833 8 H 4.856475 5.882902 4.388534 4.521026 5.350410 9 C 3.829734 4.664211 3.116097 4.076311 5.045975 10 H 4.519019 5.348562 3.644855 4.854582 5.881184 11 C 3.414506 4.004543 2.753782 3.956773 4.861816 12 C 3.956298 4.861236 3.892343 3.414264 4.004340 13 H 3.841304 4.232156 3.054359 4.649548 5.564251 14 H 3.133600 3.605908 2.805363 3.576081 4.318344 15 H 3.573543 4.315791 3.670980 3.131220 3.603706 16 H 4.649893 5.564407 4.725459 3.841990 4.232829 6 7 8 9 10 6 H 0.000000 7 C 3.116949 0.000000 8 H 3.647097 1.094530 0.000000 9 C 3.660935 1.468335 2.162781 0.000000 10 H 4.386635 2.162780 2.369778 1.094527 0.000000 11 C 3.892840 2.490751 3.405208 1.335399 2.112113 12 C 2.753837 1.335400 2.112117 2.490752 3.405210 13 H 4.725175 3.480754 4.289330 2.127269 2.479537 14 H 3.673328 2.799832 3.859451 2.134629 3.098029 15 H 2.803420 2.134634 3.098038 2.799835 3.859452 16 H 3.055471 2.127268 2.479538 3.480753 4.289333 11 12 13 14 15 11 C 0.000000 12 C 3.010589 0.000000 13 H 1.080178 4.090191 0.000000 14 H 1.081464 2.810630 1.804414 0.000000 15 H 2.810634 1.081470 3.848627 2.235472 0.000000 16 H 4.090187 1.080178 5.169374 3.848619 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259100 1.9635679 1.4816770 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9577349582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000001 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) = 0.713771809344E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-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 -0.000226064 0.000182945 -0.000008508 2 1 0.000207099 -0.000124349 -0.000157923 3 1 -0.000243506 -0.000121526 0.000154837 4 6 -0.000227587 -0.000183307 -0.000009258 5 1 0.000207733 0.000125633 -0.000158509 6 1 -0.000242813 0.000120136 0.000154183 7 6 0.000137152 -0.000005988 0.000031194 8 1 0.000011857 0.000001231 0.000009795 9 6 0.000134961 0.000004889 0.000028071 10 1 0.000011853 -0.000000762 0.000007929 11 6 0.000099307 -0.000005895 -0.000016873 12 6 0.000098131 0.000007201 -0.000018470 13 1 0.000007900 -0.000000406 -0.000001310 14 1 0.000007940 0.000000513 -0.000006221 15 1 0.000008020 -0.000000814 -0.000007948 16 1 0.000008018 0.000000500 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243506 RMS 0.000111106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575342802 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283915 0.662680 -0.423885 2 1 0 -3.091226 1.260584 -0.024579 3 1 0 -1.471291 1.256461 -0.823652 4 6 0 -2.283377 -0.664685 -0.424232 5 1 0 -3.090202 -1.263452 -0.025239 6 1 0 -1.470282 -1.257598 -0.824328 7 6 0 1.540116 -0.733508 -0.218267 8 1 0 2.170875 -1.183980 -0.991050 9 6 0 1.538900 0.734826 -0.218788 10 1 0 2.167588 1.185793 -0.992969 11 6 0 0.852560 1.505690 0.628548 12 6 0 0.853528 -1.504909 0.628377 13 1 0 0.880184 2.585095 0.598432 14 1 0 0.214922 1.117886 1.411221 15 1 0 0.213840 -1.117607 1.409629 16 1 0 0.882946 -2.584289 0.599037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082935 1.806301 0.000000 4 C 1.327366 2.125795 2.123634 0.000000 5 H 2.125794 2.524036 3.099725 1.081057 0.000000 6 H 2.123635 3.099726 2.514059 1.082934 1.806300 7 C 4.076130 5.046112 3.659923 3.829654 4.664540 8 H 4.855614 5.882148 4.387385 4.520101 5.349583 9 C 3.828993 4.663926 3.114355 4.075615 5.045707 10 H 4.518117 5.347756 3.643501 4.853742 5.880446 11 C 3.414053 4.005010 2.751596 3.956384 4.862196 12 C 3.955913 4.861624 3.890801 3.413815 4.004812 13 H 3.840877 4.232561 3.052380 4.649197 5.564552 14 H 3.133530 3.607284 2.803065 3.576023 4.319494 15 H 3.573511 4.316967 3.669251 3.131178 3.605109 16 H 4.649537 5.564709 4.724175 3.841557 4.233229 6 7 8 9 10 6 H 0.000000 7 C 3.115200 0.000000 8 H 3.645715 1.094521 0.000000 9 C 3.659454 1.468335 2.162775 0.000000 10 H 4.385510 2.162776 2.369776 1.094521 0.000000 11 C 3.891298 2.490750 3.405198 1.335392 2.112095 12 C 2.751655 1.335391 2.112095 2.490751 3.405202 13 H 4.723900 3.480753 4.289320 2.127264 2.479519 14 H 3.671582 2.799827 3.859436 2.134615 3.098006 15 H 2.801148 2.134616 3.098009 2.799828 3.859438 16 H 3.053483 2.127263 2.479518 3.480753 4.289325 11 12 13 14 15 11 C 0.000000 12 C 3.010599 0.000000 13 H 1.080179 4.090201 0.000000 14 H 1.081458 2.810644 1.804412 0.000000 15 H 2.810647 1.081461 3.848643 2.235493 0.000000 16 H 4.090198 1.080179 5.169385 3.848636 1.804417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260304 1.9642169 1.4820272 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9670433295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_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) = 0.713764563495E-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 -0.000229136 0.000000829 -0.000013069 2 1 -0.000034204 -0.000000800 -0.000035570 3 1 -0.000004335 -0.000000821 0.000033199 4 6 -0.000229942 -0.000001231 -0.000014278 5 1 -0.000034334 0.000000795 -0.000035765 6 1 -0.000004470 0.000000756 0.000032995 7 6 0.000141793 -0.000000039 0.000025810 8 1 0.000015277 -0.000000007 0.000004956 9 6 0.000139093 0.000000165 0.000023400 10 1 0.000014392 0.000000010 0.000004190 11 6 0.000099814 0.000000028 -0.000008639 12 6 0.000098209 0.000000256 -0.000009641 13 1 0.000008286 0.000000019 -0.000000859 14 1 0.000005938 0.000000105 -0.000002716 15 1 0.000005131 -0.000000070 -0.000003373 16 1 0.000008487 0.000000005 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229942 RMS 0.000060212 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 = 0.0004179562 Magnitude of analytic gradient = 0.0004171631 Magnitude of difference = 0.0000051520 Angle between gradients (degrees)= 0.6985 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867813655 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49382 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49382 2 -0.04144 -11.23267 3 -0.04140 -10.97156 4 -0.04135 -10.71052 5 -0.04129 -10.44952 6 -0.04123 -10.18851 7 -0.04116 -9.92743 8 -0.04109 -9.66628 9 -0.04102 -9.40506 10 -0.04094 -9.14383 11 -0.04086 -8.88262 12 -0.04078 -8.62146 13 -0.04069 -8.36034 14 -0.04060 -8.09923 15 -0.04049 -7.83810 16 -0.04037 -7.57694 17 -0.04024 -7.31573 18 -0.04008 -7.05449 19 -0.03989 -6.79323 20 -0.03967 -6.53195 21 -0.03941 -6.27066 22 -0.03910 -6.00937 23 -0.03874 -5.74807 24 -0.03832 -5.48677 25 -0.03782 -5.22547 26 -0.03725 -4.96417 27 -0.03657 -4.70288 28 -0.03578 -4.44158 29 -0.03487 -4.18028 30 -0.03382 -3.91897 31 -0.03261 -3.65767 32 -0.03123 -3.39636 33 -0.02966 -3.13504 34 -0.02788 -2.87373 35 -0.02590 -2.61241 36 -0.02369 -2.35110 37 -0.02125 -2.08979 38 -0.01858 -1.82849 39 -0.01570 -1.56721 40 -0.01264 -1.30595 41 -0.00946 -1.04471 42 -0.00628 -0.78350 43 -0.00332 -0.52232 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52256 48 -0.01249 0.78384 49 -0.02126 1.04511 50 -0.03114 1.30637 51 -0.04158 1.56764 52 -0.05221 1.82891 53 -0.06274 2.09019 54 -0.07289 2.35148 55 -0.08243 2.61277 56 -0.09109 2.87406 57 -0.09858 3.13534 58 -0.10460 3.39657 59 -0.10886 3.65751 60 -0.11120 3.91543 61 -0.11226 4.16580 62 -0.11300 4.42643 63 -0.11358 4.68771 64 -0.11401 4.94903 65 -0.11432 5.21035 66 -0.11452 5.47169 67 -0.11462 5.73305 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283915 0.662680 -0.423885 2 1 0 -3.091226 1.260584 -0.024579 3 1 0 -1.471291 1.256461 -0.823652 4 6 0 -2.283377 -0.664685 -0.424232 5 1 0 -3.090202 -1.263452 -0.025239 6 1 0 -1.470282 -1.257598 -0.824328 7 6 0 1.540116 -0.733508 -0.218267 8 1 0 2.170875 -1.183980 -0.991050 9 6 0 1.538900 0.734826 -0.218788 10 1 0 2.167588 1.185793 -0.992969 11 6 0 0.852560 1.505690 0.628548 12 6 0 0.853528 -1.504909 0.628377 13 1 0 0.880184 2.585095 0.598432 14 1 0 0.214922 1.117886 1.411221 15 1 0 0.213840 -1.117607 1.409629 16 1 0 0.882946 -2.584289 0.599037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082935 1.806301 0.000000 4 C 1.327366 2.125795 2.123634 0.000000 5 H 2.125794 2.524036 3.099725 1.081057 0.000000 6 H 2.123635 3.099726 2.514059 1.082934 1.806300 7 C 4.076130 5.046112 3.659923 3.829654 4.664540 8 H 4.855614 5.882148 4.387385 4.520101 5.349583 9 C 3.828993 4.663926 3.114355 4.075615 5.045707 10 H 4.518117 5.347756 3.643501 4.853742 5.880446 11 C 3.414053 4.005010 2.751596 3.956384 4.862196 12 C 3.955913 4.861624 3.890801 3.413815 4.004812 13 H 3.840877 4.232561 3.052380 4.649197 5.564552 14 H 3.133530 3.607284 2.803065 3.576023 4.319494 15 H 3.573511 4.316967 3.669251 3.131178 3.605109 16 H 4.649537 5.564709 4.724175 3.841557 4.233229 6 7 8 9 10 6 H 0.000000 7 C 3.115200 0.000000 8 H 3.645715 1.094521 0.000000 9 C 3.659454 1.468335 2.162775 0.000000 10 H 4.385510 2.162776 2.369776 1.094521 0.000000 11 C 3.891298 2.490750 3.405198 1.335392 2.112095 12 C 2.751655 1.335391 2.112095 2.490751 3.405202 13 H 4.723900 3.480753 4.289320 2.127264 2.479519 14 H 3.671582 2.799827 3.859436 2.134615 3.098006 15 H 2.801148 2.134616 3.098009 2.799828 3.859438 16 H 3.053483 2.127263 2.479518 3.480753 4.289325 11 12 13 14 15 11 C 0.000000 12 C 3.010599 0.000000 13 H 1.080179 4.090201 0.000000 14 H 1.081458 2.810644 1.804412 0.000000 15 H 2.810647 1.081461 3.848643 2.235493 0.000000 16 H 4.090198 1.080179 5.169385 3.848636 1.804417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260304 1.9642169 1.4820272 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288571 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859953 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851815 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288589 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859952 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851813 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114547 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862932 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862933 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.324442 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324449 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.852576 0.000000 0.000000 0.000000 14 H 0.000000 0.845158 0.000000 0.000000 15 H 0.000000 0.000000 0.845147 0.000000 16 H 0.000000 0.000000 0.000000 0.852576 Mulliken charges: 1 1 C -0.288571 2 H 0.140047 3 H 0.148185 4 C -0.288589 5 H 0.140048 6 H 0.148187 7 C -0.114547 8 H 0.137068 9 C -0.114546 10 H 0.137067 11 C -0.324442 12 C -0.324449 13 H 0.147424 14 H 0.154842 15 H 0.154853 16 H 0.147424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000339 4 C -0.000354 7 C 0.022520 9 C 0.022522 11 C -0.022177 12 C -0.022172 APT charges: 1 1 C -0.288571 2 H 0.140047 3 H 0.148185 4 C -0.288589 5 H 0.140048 6 H 0.148187 7 C -0.114547 8 H 0.137068 9 C -0.114546 10 H 0.137067 11 C -0.324442 12 C -0.324449 13 H 0.147424 14 H 0.154842 15 H 0.154853 16 H 0.147424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000339 4 C -0.000354 7 C 0.022520 9 C 0.022522 11 C -0.022177 12 C -0.022172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329670433295D+02 E-N=-2.239821784922D+02 KE=-2.079569214049D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.011 52.733 -15.583 -0.001 24.007 This type of calculation cannot be archived. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 3 minutes 19.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:48:29 2018.