Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7304. 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 05-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da- irc-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45701 -0.68963 -0.25405 H -1.29396 -1.24193 -1.17165 H -1.98518 -1.24531 0.51061 C -1.45587 0.69213 -0.25396 H -1.98284 1.24859 0.51095 H -1.29174 1.24436 -1.17139 C 0.37822 -1.41053 0.50978 H 0.26369 -2.48088 0.40107 C 1.2595 -0.70671 -0.28506 H 1.84515 -1.22463 -1.0441 C 0.38107 1.41004 0.50968 H 0.26843 2.48055 0.40069 C 1.26086 0.70437 -0.28515 H 1.84748 1.22104 -1.04431 H 0.06316 -1.04026 1.48039 H 0.06518 1.04048 1.48027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457006 -0.689629 -0.254051 2 1 0 -1.293958 -1.241931 -1.171654 3 1 0 -1.985180 -1.245305 0.510613 4 6 0 -1.455866 0.692126 -0.253957 5 1 0 -1.982842 1.248593 0.510945 6 1 0 -1.291738 1.244355 -1.171394 7 6 0 0.378218 -1.410534 0.509784 8 1 0 0.263689 -2.480879 0.401066 9 6 0 1.259498 -0.706708 -0.285057 10 1 0 1.845151 -1.224630 -1.044102 11 6 0 0.381073 1.410043 0.509677 12 1 0 0.268427 2.480548 0.400687 13 6 0 1.260856 0.704366 -0.285148 14 1 0 1.847476 1.221040 -1.044305 15 1 0 0.063161 -1.040258 1.480389 16 1 0 0.065180 1.040478 1.480271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083336 0.000000 3 H 1.082799 1.818742 0.000000 4 C 1.381755 2.146848 2.149042 0.000000 5 H 2.149053 3.083571 2.493899 1.082790 0.000000 6 H 2.146887 2.486287 3.083572 1.083322 1.818765 7 C 2.114520 2.377358 2.369167 2.892809 3.556060 8 H 2.568764 2.536672 2.568279 3.667954 4.355219 9 C 2.716735 2.755477 3.383949 3.054653 3.869055 10 H 3.437244 3.141747 4.133885 3.898076 4.815447 11 C 2.893171 3.558872 3.556688 2.114920 2.369422 12 H 3.668218 4.332453 4.355779 2.569085 2.568673 13 C 3.054662 3.331822 3.869264 2.716929 3.384010 14 H 3.898045 3.993877 4.815587 3.437509 4.134114 15 H 2.332837 2.985930 2.275568 2.883844 3.219439 16 H 2.884128 3.753579 3.220096 2.332912 2.275368 6 7 8 9 10 6 H 0.000000 7 C 3.558588 0.000000 8 H 4.332361 1.081931 0.000000 9 C 3.331823 1.379782 2.147110 0.000000 10 H 3.994016 2.144998 2.483484 1.089671 0.000000 11 C 2.377341 2.820578 3.894207 2.425668 3.391055 12 H 2.536479 3.894159 4.961429 3.407502 4.278062 13 C 2.755496 2.425648 3.407494 1.411075 2.153703 14 H 3.141872 3.391031 4.278047 2.153692 2.445671 15 H 3.753287 1.085559 1.811226 2.158536 3.095567 16 H 2.985652 2.654675 3.688366 2.755982 3.830336 11 12 13 14 15 11 C 0.000000 12 H 1.081919 0.000000 13 C 1.379763 2.147116 0.000000 14 H 2.144976 2.483497 1.089676 0.000000 15 H 2.654680 3.688355 2.755958 3.830317 0.000000 16 H 1.085550 1.811246 2.158545 3.095588 2.080737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3990250 3.8663215 2.4556879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470010542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860186698 A.U. after 16 cycles NFock= 15 Conv=0.25D-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=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -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 -- 0.22902 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 4.280303 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856151 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280348 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862554 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856142 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 4.268386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865349 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153946 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 4.268466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865339 13 C 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 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153873 0.000000 0.000000 0.000000 14 H 0.000000 0.862501 0.000000 0.000000 15 H 0.000000 0.000000 0.850802 0.000000 16 H 0.000000 0.000000 0.000000 0.850794 Mulliken charges: 1 1 C -0.280303 2 H 0.143849 3 H 0.137448 4 C -0.280348 5 H 0.137446 6 H 0.143858 7 C -0.268386 8 H 0.134651 9 C -0.153946 10 H 0.137505 11 C -0.268466 12 H 0.134661 13 C -0.153873 14 H 0.137499 15 H 0.149198 16 H 0.149206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000995 4 C 0.000956 7 C 0.015463 9 C -0.016441 11 C 0.015401 13 C -0.016374 APT charges: 1 1 C -0.280303 2 H 0.143849 3 H 0.137448 4 C -0.280348 5 H 0.137446 6 H 0.143858 7 C -0.268386 8 H 0.134651 9 C -0.153946 10 H 0.137505 11 C -0.268466 12 H 0.134661 13 C -0.153873 14 H 0.137499 15 H 0.149198 16 H 0.149206 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000995 4 C 0.000956 7 C 0.015463 9 C -0.016441 11 C 0.015401 13 C -0.016374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0002 Z= 0.1478 Tot= 0.5518 N-N= 1.440470010542D+02 E-N=-2.461439943003D+02 KE=-2.102708344468D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.004 60.152 -7.641 0.009 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002977 -0.000016812 -0.000000024 2 1 0.000006837 -0.000001924 0.000001226 3 1 0.000002711 -0.000001354 0.000004793 4 6 0.000011776 0.000019982 0.000007888 5 1 0.000000445 0.000001610 0.000000855 6 1 -0.000000428 0.000000124 -0.000002165 7 6 -0.000003445 -0.000003026 0.000002652 8 1 -0.000007046 0.000002476 -0.000003315 9 6 0.000002077 -0.000013170 -0.000002737 10 1 0.000000757 0.000000012 -0.000000163 11 6 -0.000016860 -0.000009456 -0.000005880 12 1 -0.000001984 -0.000000660 0.000000968 13 6 0.000008566 0.000019589 -0.000001557 14 1 0.000000989 0.000000140 0.000000062 15 1 -0.000002945 0.000003755 -0.000001976 16 1 0.000001526 -0.000001287 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019982 RMS 0.000006724 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 -1.467422 -0.696922 -0.243300 2 1 0 -1.330571 -1.239234 -1.171646 3 1 0 -2.022012 -1.242595 0.510507 4 6 0 -1.466275 0.699438 -0.243212 5 1 0 -2.019671 1.245957 0.510843 6 1 0 -1.328362 1.241725 -1.171394 7 6 0 0.334352 -1.405632 0.509510 8 1 0 0.231915 -2.477663 0.401872 9 6 0 1.234552 -0.700841 -0.283052 10 1 0 1.823805 -1.227262 -1.033164 11 6 0 0.337205 1.405222 0.509408 12 1 0 0.236639 2.477389 0.401491 13 6 0 1.235898 0.698545 -0.283141 14 1 0 1.826136 1.223711 -1.033367 15 1 0 0.049895 -1.044144 1.493634 16 1 0 0.051919 1.044386 1.493519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083815 0.000000 3 H 1.083308 1.818720 0.000000 4 C 1.396361 2.153800 2.156022 0.000000 5 H 2.156036 3.079254 2.488554 1.083296 0.000000 6 H 2.153845 2.480960 3.079252 1.083798 1.818749 7 C 2.077349 2.371907 2.361998 2.870569 3.545751 8 H 2.544608 2.539888 2.572427 3.659775 4.352799 9 C 2.702268 2.767548 3.395356 3.042505 3.874307 10 H 3.425976 3.157437 4.144088 3.893690 4.824217 11 C 2.870934 3.549728 3.546385 2.077766 2.362251 12 H 3.660031 4.329456 4.353352 2.544930 2.572803 13 C 3.042508 3.336344 3.874518 2.702469 3.395409 14 H 3.893657 4.006248 4.824361 3.426249 4.144311 15 H 2.332328 3.007901 2.301895 2.890586 3.239374 16 H 2.890864 3.772175 3.240029 2.332410 2.301688 6 7 8 9 10 6 H 0.000000 7 C 3.549444 0.000000 8 H 4.329374 1.082280 0.000000 9 C 3.336352 1.391130 2.152092 0.000000 10 H 4.006390 2.151773 2.481320 1.089498 0.000000 11 C 2.371907 2.810856 3.885801 2.422546 3.394036 12 H 2.539697 3.885752 4.955054 3.400820 4.278056 13 C 2.767575 2.422528 3.400813 1.399387 2.148697 14 H 3.157568 3.394015 4.278040 2.148685 2.450974 15 H 3.771892 1.086320 1.811091 2.162841 3.092733 16 H 3.007637 2.655302 3.691737 2.756926 3.831982 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 C 1.391107 2.152098 0.000000 14 H 2.151748 2.481336 1.089504 0.000000 15 H 2.655305 3.691727 2.756901 3.831963 0.000000 16 H 1.086307 1.811117 2.162853 3.092758 2.088531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4148245 3.9047757 2.4737027 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644256491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.050548 0.000046 0.008199 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111549466679 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-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 0.013994816 -0.008189973 0.005662829 2 1 -0.000850561 0.000319835 -0.000221431 3 1 -0.000795957 0.000323485 -0.000478480 4 6 0.014019205 0.008167148 0.005666336 5 1 -0.000798393 -0.000321226 -0.000481950 6 1 -0.000859045 -0.000320159 -0.000225425 7 6 -0.015819986 0.003682033 -0.003216011 8 1 -0.000263562 0.000207117 -0.000176690 9 6 0.002144372 0.005680164 -0.002614239 10 1 0.000442534 -0.000181736 0.000568089 11 6 -0.015834983 -0.003664598 -0.003220021 12 1 -0.000259454 -0.000204920 -0.000172635 13 6 0.002140129 -0.005678409 -0.002612100 14 1 0.000443253 0.000181088 0.000568298 15 1 0.001146161 -0.000421113 0.000475863 16 1 0.001151472 0.000421265 0.000477568 ------------------------------------------------------------------- Cartesian Forces: Max 0.015834983 RMS 0.005072287 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 = 0.000020143 at pt 45 Maximum DWI gradient std dev = 0.028267097 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # 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 -1.452010 -0.705607 -0.237030 2 1 0 -1.341907 -1.235923 -1.176074 3 1 0 -2.033856 -1.239256 0.505136 4 6 0 -1.450838 0.708100 -0.236942 5 1 0 -2.031538 1.242656 0.505448 6 1 0 -1.339780 1.238414 -1.175858 7 6 0 0.317073 -1.401602 0.505714 8 1 0 0.228949 -2.475401 0.399691 9 6 0 1.236840 -0.694684 -0.285854 10 1 0 1.830197 -1.230053 -1.025826 11 6 0 0.319907 1.401214 0.505609 12 1 0 0.233706 2.475134 0.399347 13 6 0 1.238181 0.692387 -0.285942 14 1 0 1.832542 1.226496 -1.026027 15 1 0 0.064631 -1.049185 1.502197 16 1 0 0.066705 1.049410 1.502101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084048 0.000000 3 H 1.083576 1.818041 0.000000 4 C 1.413707 2.161726 2.163974 0.000000 5 H 2.163990 3.073509 2.481913 1.083561 0.000000 6 H 2.161761 2.474339 3.073489 1.084035 1.818058 7 C 2.041013 2.368137 2.356528 2.850945 3.536676 8 H 2.522541 2.546945 2.580594 3.655361 4.352578 9 C 2.689316 2.781252 3.408765 3.032129 3.880945 10 H 3.416157 3.175666 4.156302 3.891525 4.834468 11 C 2.851297 3.541775 3.537271 2.041403 2.356784 12 H 3.655643 4.328562 4.353128 2.522887 2.581005 13 C 3.032146 3.341791 3.881145 2.689511 3.408835 14 H 3.891507 4.020342 4.834608 3.416427 4.156536 15 H 2.333058 3.030900 2.331075 2.899879 3.261897 16 H 2.900199 3.792038 3.262558 2.333173 2.330940 6 7 8 9 10 6 H 0.000000 7 C 3.541544 0.000000 8 H 4.328475 1.082612 0.000000 9 C 3.341848 1.404381 2.157955 0.000000 10 H 4.020522 2.159766 2.479312 1.089152 0.000000 11 C 2.368205 2.802817 3.879128 2.420737 3.398504 12 H 2.546881 3.879091 4.950537 3.394632 4.278821 13 C 2.781363 2.420734 3.394632 1.387072 2.143289 14 H 3.175881 3.398497 4.278811 2.143280 2.456550 15 H 3.791762 1.086693 1.810141 2.167227 3.088825 16 H 3.030740 2.657617 3.696744 2.758235 3.833571 11 12 13 14 15 11 C 0.000000 12 H 1.082602 0.000000 13 C 1.404356 2.157957 0.000000 14 H 2.159745 2.479328 1.089157 0.000000 15 H 2.657595 3.696714 2.758213 3.833556 0.000000 16 H 1.086680 1.810151 2.167238 3.088846 2.098596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4258178 3.9385198 2.4887380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2407402311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000204 0.000000 0.000165 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107291801318 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-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=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-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 0.029479234 -0.016292187 0.012091694 2 1 -0.001757656 0.000638041 -0.000541226 3 1 -0.001759452 0.000647972 -0.000959539 4 6 0.029509143 0.016243980 0.012084360 5 1 -0.001760093 -0.000643445 -0.000959856 6 1 -0.001762311 -0.000636153 -0.000542523 7 6 -0.032908628 0.007889229 -0.007432062 8 1 -0.000492674 0.000407545 -0.000360667 9 6 0.004048313 0.010445871 -0.005169374 10 1 0.001042731 -0.000453879 0.001254174 11 6 -0.032925977 -0.007834874 -0.007427918 12 1 -0.000493697 -0.000407270 -0.000359921 13 6 0.004031443 -0.010452601 -0.005167398 14 1 0.001044201 0.000452257 0.001254438 15 1 0.002351089 -0.000871350 0.001117706 16 1 0.002354333 0.000866864 0.001118111 ------------------------------------------------------------------- Cartesian Forces: Max 0.032925977 RMS 0.010513173 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 = 0.000013480 at pt 17 Maximum DWI gradient std dev = 0.010493727 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52253 # 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 -1.436419 -0.714141 -0.230596 2 1 0 -1.352764 -1.232066 -1.179871 3 1 0 -2.045249 -1.235366 0.499485 4 6 0 -1.435230 0.716608 -0.230511 5 1 0 -2.042933 1.238794 0.499797 6 1 0 -1.350663 1.234572 -1.179666 7 6 0 0.299700 -1.397491 0.501684 8 1 0 0.225911 -2.473054 0.397457 9 6 0 1.238947 -0.689331 -0.288582 10 1 0 1.837133 -1.233124 -1.017800 11 6 0 0.302525 1.397131 0.501580 12 1 0 0.230658 2.472789 0.397115 13 6 0 1.240280 0.687031 -0.288669 14 1 0 1.839487 1.229556 -1.018000 15 1 0 0.079115 -1.054510 1.509721 16 1 0 0.081207 1.054706 1.509629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084605 0.000000 3 H 1.084144 1.816531 0.000000 4 C 1.430749 2.169197 2.171455 0.000000 5 H 2.171472 3.066394 2.474161 1.084127 0.000000 6 H 2.169232 2.466638 3.066364 1.084588 1.816549 7 C 2.004323 2.363394 2.350548 2.831168 3.526746 8 H 2.500313 2.553474 2.588522 3.650709 4.351545 9 C 2.676109 2.793909 3.421278 3.021798 3.887152 10 H 3.406637 3.194012 4.168339 3.889684 4.844419 11 C 2.831515 3.532696 3.527334 2.004711 2.350798 12 H 3.650985 4.326669 4.352085 2.500654 2.588920 13 C 3.021816 3.346797 3.887350 2.676305 3.421346 14 H 3.889668 4.034384 4.844561 3.406909 4.168570 15 H 2.332681 3.052165 2.359281 2.908352 3.283638 16 H 2.908675 3.810382 3.284301 2.332805 2.359157 6 7 8 9 10 6 H 0.000000 7 C 3.532476 0.000000 8 H 4.326591 1.083117 0.000000 9 C 3.346866 1.417108 2.162998 0.000000 10 H 4.034571 2.167844 2.477179 1.088713 0.000000 11 C 2.363482 2.794624 3.872343 2.419621 3.403201 12 H 2.553428 3.872308 4.945845 3.389075 4.279782 13 C 2.794040 2.419624 3.389078 1.376363 2.138892 14 H 3.194248 3.403198 4.279774 2.138884 2.462680 15 H 3.810113 1.087397 1.808576 2.170820 3.083973 16 H 3.052033 2.660256 3.701750 2.759636 3.834754 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 C 1.417081 2.162999 0.000000 14 H 2.167823 2.477198 1.088717 0.000000 15 H 2.660226 3.701716 2.759615 3.834741 0.000000 16 H 1.087382 1.808586 2.170831 3.083995 2.109217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4370689 3.9733642 2.5036308 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3271771289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100370232987 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=9.23D-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=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.65D-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=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041940328 -0.021978558 0.017458933 2 1 -0.002313507 0.000966296 -0.000664127 3 1 -0.002370195 0.000980894 -0.001337629 4 6 0.041979628 0.021909204 0.017448937 5 1 -0.002371089 -0.000974730 -0.001337174 6 1 -0.002318744 -0.000962977 -0.000666201 7 6 -0.046267236 0.011467335 -0.011355059 8 1 -0.000733082 0.000573415 -0.000532533 9 6 0.004991917 0.012402826 -0.006884899 10 1 0.001586282 -0.000716445 0.001897483 11 6 -0.046291057 -0.011389428 -0.011348271 12 1 -0.000735638 -0.000572764 -0.000532460 13 6 0.004971094 -0.012412563 -0.006882520 14 1 0.001588388 0.000713829 0.001897802 15 1 0.003169519 -0.001236820 0.001418363 16 1 0.003173390 0.001230487 0.001419356 ------------------------------------------------------------------- Cartesian Forces: Max 0.046291057 RMS 0.014734702 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 = 0.000021079 at pt 28 Maximum DWI gradient std dev = 0.006499819 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78380 # 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 -1.420473 -0.722224 -0.223913 2 1 0 -1.362669 -1.227684 -1.182814 3 1 0 -2.055684 -1.230938 0.493756 4 6 0 -1.419270 0.724665 -0.223831 5 1 0 -2.053372 1.234394 0.494071 6 1 0 -1.360591 1.230204 -1.182618 7 6 0 0.282235 -1.393103 0.497201 8 1 0 0.222391 -2.470487 0.394953 9 6 0 1.240697 -0.684986 -0.291108 10 1 0 1.844518 -1.236528 -1.009019 11 6 0 0.285051 1.392772 0.497100 12 1 0 0.227126 2.470225 0.394610 13 6 0 1.242022 0.682682 -0.291194 14 1 0 1.846882 1.232947 -1.009217 15 1 0 0.092862 -1.059940 1.515982 16 1 0 0.094971 1.060108 1.515895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085506 0.000000 3 H 1.085050 1.814158 0.000000 4 C 1.446889 2.175894 2.178150 0.000000 5 H 2.178168 3.057914 2.465333 1.085032 0.000000 6 H 2.175931 2.457888 3.057876 1.085488 1.814180 7 C 1.967053 2.357016 2.343539 2.810684 3.515510 8 H 2.477583 2.558579 2.595355 3.645125 4.349145 9 C 2.662279 2.804849 3.432231 3.011157 3.892483 10 H 3.397214 3.211905 4.179706 3.887815 4.853688 11 C 2.811028 3.521914 3.516093 1.967439 2.343782 12 H 3.645392 4.323222 4.349674 2.477917 2.595736 13 C 3.011174 3.350956 3.892680 2.662475 3.432296 14 H 3.887802 4.047970 4.853832 3.397489 4.179936 15 H 2.330551 3.070865 2.385464 2.915186 3.303724 16 H 2.915512 3.826452 3.304388 2.330685 2.385347 6 7 8 9 10 6 H 0.000000 7 C 3.521705 0.000000 8 H 4.323155 1.083878 0.000000 9 C 3.351036 1.428814 2.166943 0.000000 10 H 4.048163 2.175763 2.474892 1.088207 0.000000 11 C 2.357120 2.785876 3.865117 2.419010 3.407866 12 H 2.558544 3.865083 4.940714 3.384212 4.280905 13 C 2.804998 2.419017 3.384217 1.367669 2.135800 14 H 3.212158 3.407867 4.280898 2.135792 2.469476 15 H 3.826190 1.088473 1.806412 2.173405 3.078167 16 H 3.070759 2.662902 3.706460 2.761033 3.835445 11 12 13 14 15 11 C 0.000000 12 H 1.083866 0.000000 13 C 1.428786 2.166945 0.000000 14 H 2.175742 2.474914 1.088211 0.000000 15 H 2.662866 3.706422 2.761012 3.835433 0.000000 16 H 1.088457 1.806426 2.173418 3.078190 2.120049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4497451 4.0106322 2.5189890 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4348529334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915952626517E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.10D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050486709 -0.024512928 0.021345434 2 1 -0.002447279 0.001254688 -0.000575811 3 1 -0.002527392 0.001273979 -0.001560597 4 6 0.050532759 0.024430609 0.021334323 5 1 -0.002528717 -0.001267228 -0.001559910 6 1 -0.002453251 -0.001251175 -0.000578057 7 6 -0.054797093 0.014293240 -0.014772937 8 1 -0.001003529 0.000721816 -0.000701323 9 6 0.004816569 0.011836746 -0.007529317 10 1 0.001976075 -0.000928983 0.002427926 11 6 -0.054829078 -0.014201702 -0.014765089 12 1 -0.001007068 -0.000720845 -0.000701566 13 6 0.004796959 -0.011846934 -0.007526753 14 1 0.001978689 0.000925659 0.002428316 15 1 0.003500534 -0.001459695 0.001367098 16 1 0.003505114 0.001452753 0.001368264 ------------------------------------------------------------------- Cartesian Forces: Max 0.054829078 RMS 0.017438446 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 = 0.000018819 at pt 45 Maximum DWI gradient std dev = 0.004529036 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04505 # 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 -1.404194 -0.729780 -0.216982 2 1 0 -1.371343 -1.222826 -1.184808 3 1 0 -2.064848 -1.226027 0.488100 4 6 0 -1.402976 0.732194 -0.216904 5 1 0 -2.062541 1.229507 0.488417 6 1 0 -1.369287 1.225359 -1.184619 7 6 0 0.264729 -1.388430 0.492245 8 1 0 0.218240 -2.467680 0.392113 9 6 0 1.242059 -0.681568 -0.293411 10 1 0 1.852223 -1.240232 -0.999492 11 6 0 0.267533 1.388128 0.492146 12 1 0 0.222961 2.467423 0.391769 13 6 0 1.243379 0.679262 -0.293496 14 1 0 1.854597 1.236638 -0.999688 15 1 0 0.105566 -1.065357 1.520863 16 1 0 0.107692 1.065500 1.520780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086674 0.000000 3 H 1.086216 1.810960 0.000000 4 C 1.461974 2.181730 2.183972 0.000000 5 H 2.183990 3.048176 2.455535 1.086196 0.000000 6 H 2.181767 2.448186 3.048129 1.086656 1.810985 7 C 1.929281 2.348757 2.335234 2.789476 3.502827 8 H 2.454300 2.561858 2.600655 3.638467 4.345162 9 C 2.647796 2.813791 3.441341 3.000132 3.896645 10 H 3.387792 3.228935 4.190056 3.885772 4.861981 11 C 2.789815 3.509298 3.503402 1.929664 2.335470 12 H 3.638724 4.318025 4.345678 2.454623 2.601018 13 C 3.000149 3.353974 3.896842 2.647992 3.441404 14 H 3.885762 4.060779 4.862127 3.388067 4.190283 15 H 2.326390 3.086537 2.408964 2.920055 3.321601 16 H 2.920384 3.839816 3.322266 2.326533 2.408855 6 7 8 9 10 6 H 0.000000 7 C 3.509099 0.000000 8 H 4.317970 1.084882 0.000000 9 C 3.354065 1.439473 2.169872 0.000000 10 H 4.060977 2.183432 2.472467 1.087637 0.000000 11 C 2.348876 2.776560 3.857421 2.418769 3.412404 12 H 2.561831 3.857388 4.935105 3.379967 4.282149 13 C 2.813955 2.418779 3.379972 1.360831 2.133911 14 H 3.229203 3.412408 4.282143 2.133904 2.476871 15 H 3.839558 1.089846 1.803686 2.174972 3.071414 16 H 3.086456 2.665392 3.710724 2.762304 3.835565 11 12 13 14 15 11 C 0.000000 12 H 1.084868 0.000000 13 C 1.439444 2.169875 0.000000 14 H 2.183412 2.472492 1.087641 0.000000 15 H 2.665348 3.710682 2.762284 3.835554 0.000000 16 H 1.089829 1.803702 2.174986 3.071438 2.130857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642097 4.0506321 2.5349695 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5674838016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817177572213E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055811358 -0.024764773 0.023967232 2 1 -0.002273148 0.001479596 -0.000364208 3 1 -0.002356589 0.001501622 -0.001639640 4 6 0.055861972 0.024675802 0.023956362 5 1 -0.002358371 -0.001494972 -0.001638927 6 1 -0.002279595 -0.001476474 -0.000366448 7 6 -0.059502039 0.016389156 -0.017614211 8 1 -0.001283302 0.000846285 -0.000863342 9 6 0.003928075 0.010021165 -0.007433393 10 1 0.002219891 -0.001087100 0.002844759 11 6 -0.059542744 -0.016291676 -0.017606778 12 1 -0.001287540 -0.000844958 -0.000863763 13 6 0.003912010 -0.010030204 -0.007430743 14 1 0.002222856 0.001083344 0.002845239 15 1 0.003461079 -0.001558659 0.001103330 16 1 0.003466087 0.001551844 0.001104531 ------------------------------------------------------------------- Cartesian Forces: Max 0.059542744 RMS 0.018979279 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 = 0.000013998 at pt 45 Maximum DWI gradient std dev = 0.003303099 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30630 # 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 -1.387632 -0.736777 -0.209820 2 1 0 -1.378598 -1.217559 -1.185837 3 1 0 -2.072542 -1.220705 0.482662 4 6 0 -1.386399 0.739166 -0.209745 5 1 0 -2.070242 1.224207 0.482981 6 1 0 -1.376565 1.220101 -1.185656 7 6 0 0.247236 -1.383501 0.486823 8 1 0 0.213376 -2.464641 0.388888 9 6 0 1.243030 -0.678941 -0.295491 10 1 0 1.860140 -1.244193 -0.989223 11 6 0 0.250028 1.383228 0.486726 12 1 0 0.218081 2.464388 0.388542 13 6 0 1.244345 0.676632 -0.295576 14 1 0 1.862524 1.240587 -0.989418 15 1 0 0.117010 -1.070670 1.524340 16 1 0 0.119154 1.070791 1.524261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088045 0.000000 3 H 1.087574 1.807057 0.000000 4 C 1.475943 2.186684 2.188906 0.000000 5 H 2.188924 3.037358 2.444913 1.087554 0.000000 6 H 2.186722 2.437661 3.037302 1.088025 1.807085 7 C 1.891126 2.338518 2.325487 2.767614 3.488676 8 H 2.430471 2.563075 2.604148 3.630705 4.339511 9 C 2.632692 2.820595 3.448484 2.988691 3.899456 10 H 3.378307 3.244810 4.199164 3.883467 4.869115 11 C 2.767946 3.494851 3.489242 1.891502 2.325715 12 H 3.630952 4.311008 4.340014 2.430781 2.604494 13 C 2.988709 3.355645 3.899651 2.632887 3.448547 14 H 3.883460 4.072583 4.869263 3.378582 4.199390 15 H 2.320074 3.098948 2.429350 2.922806 3.336909 16 H 2.923139 3.850251 3.337575 2.320224 2.429249 6 7 8 9 10 6 H 0.000000 7 C 3.494662 0.000000 8 H 4.310965 1.086094 0.000000 9 C 3.355746 1.449147 2.171932 0.000000 10 H 4.072786 2.190793 2.469922 1.087014 0.000000 11 C 2.338648 2.766730 3.849287 2.418772 3.416757 12 H 2.563054 3.849255 4.929031 3.376231 4.283476 13 C 2.820775 2.418785 3.376238 1.355573 2.133054 14 H 3.245093 3.416764 4.283472 2.133048 2.484781 15 H 3.849997 1.091450 1.800469 2.175582 3.063757 16 H 3.098890 2.667627 3.714462 2.763360 3.835073 11 12 13 14 15 11 C 0.000000 12 H 1.086079 0.000000 13 C 1.449118 2.171937 0.000000 14 H 2.190774 2.469951 1.087017 0.000000 15 H 2.667574 3.714416 2.763339 3.835062 0.000000 16 H 1.091432 1.800488 2.175597 3.063781 2.141462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4806435 4.0934614 2.5516388 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7267955154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712736894130E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 0.058658171 -0.023658289 0.025578270 2 1 -0.001916393 0.001637888 -0.000107051 3 1 -0.001994393 0.001658498 -0.001605236 4 6 0.058712158 0.023567442 0.025568744 5 1 -0.001996536 -0.001652349 -0.001604605 6 1 -0.001922990 -0.001635431 -0.000109151 7 6 -0.061449745 0.017770097 -0.019825891 8 1 -0.001546652 0.000938250 -0.001012206 9 6 0.002721872 0.007921830 -0.006938113 10 1 0.002347879 -0.001194470 0.003165082 11 6 -0.061499152 -0.017672165 -0.019820091 12 1 -0.001551374 -0.000936604 -0.001012727 13 6 0.002709638 -0.007928960 -0.006935370 14 1 0.002351058 0.001190511 0.003165664 15 1 0.003185663 -0.001568684 0.000745795 16 1 0.003190795 0.001562437 0.000746887 ------------------------------------------------------------------- Cartesian Forces: Max 0.061499152 RMS 0.019695643 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 = 0.000010185 at pt 45 Maximum DWI gradient std dev = 0.002475215 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56755 # 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 -1.370845 -0.743218 -0.202449 2 1 0 -1.384349 -1.211943 -1.185951 3 1 0 -2.078685 -1.215049 0.477566 4 6 0 -1.369596 0.745581 -0.202377 5 1 0 -2.076392 1.218571 0.477888 6 1 0 -1.382337 1.214493 -1.185778 7 6 0 0.229805 -1.378363 0.480962 8 1 0 0.207768 -2.461399 0.385247 9 6 0 1.243623 -0.676947 -0.297362 10 1 0 1.868195 -1.248373 -0.978199 11 6 0 0.232581 1.378117 0.480867 12 1 0 0.212457 2.461153 0.384899 13 6 0 1.244936 0.674636 -0.297446 14 1 0 1.870591 1.244753 -0.978391 15 1 0 0.127080 -1.075829 1.526467 16 1 0 0.129240 1.075930 1.526392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089569 0.000000 3 H 1.089074 1.802610 0.000000 4 C 1.488800 2.190785 2.192988 0.000000 5 H 2.193005 3.025671 2.433621 1.089054 0.000000 6 H 2.190822 2.426437 3.025605 1.089550 1.802640 7 C 1.852711 2.326325 2.314262 2.745209 3.473128 8 H 2.406149 2.562156 2.605720 3.621892 4.332222 9 C 2.617030 2.825253 3.453664 2.976832 3.900834 10 H 3.368731 3.259376 4.206926 3.880856 4.875015 11 C 2.745534 3.478672 3.473682 1.853077 2.314481 12 H 3.622129 4.302208 4.332710 2.406444 2.606048 13 C 2.976851 3.355855 3.901026 2.617222 3.453726 14 H 3.880853 4.083267 4.875163 3.369003 4.207150 15 H 2.311614 3.108080 2.446420 2.923435 3.349489 16 H 2.923773 3.857735 3.350157 2.311770 2.446328 6 7 8 9 10 6 H 0.000000 7 C 3.478495 0.000000 8 H 4.302178 1.087481 0.000000 9 C 3.355965 1.457944 2.173297 0.000000 10 H 4.083474 2.197810 2.467273 1.086350 0.000000 11 C 2.326465 2.756481 3.840787 2.418912 3.420899 12 H 2.562139 3.840756 4.922554 3.372900 4.284867 13 C 2.825446 2.418928 3.372908 1.351584 2.133036 14 H 3.259673 3.420910 4.284863 2.133031 2.493127 15 H 3.857484 1.093234 1.796858 2.175346 3.055259 16 H 3.108043 2.669567 3.717671 2.764146 3.833969 11 12 13 14 15 11 C 0.000000 12 H 1.087466 0.000000 13 C 1.457915 2.173303 0.000000 14 H 2.197793 2.467306 1.086353 0.000000 15 H 2.669506 3.717621 2.764125 3.833959 0.000000 16 H 1.093215 1.796879 2.175361 3.055281 2.151760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4990838 4.1390762 2.5689964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9129584433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606425825846E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 0.059517893 -0.021787410 0.026343884 2 1 -0.001472715 0.001734828 0.000145040 3 1 -0.001542192 0.001748048 -0.001487562 4 6 0.059574710 0.021698485 0.026336617 5 1 -0.001544546 -0.001742602 -0.001487077 6 1 -0.001479157 -0.001733115 0.000143190 7 6 -0.061331310 0.018453538 -0.021375722 8 1 -0.001772556 0.000992551 -0.001143330 9 6 0.001444104 0.006009223 -0.006256326 10 1 0.002387306 -0.001256412 0.003403845 11 6 -0.061389033 -0.018359231 -0.021372565 12 1 -0.001777589 -0.000990655 -0.001143913 13 6 0.001435047 -0.006014212 -0.006253467 14 1 0.002390557 0.001252424 0.003404549 15 1 0.002777252 -0.001520919 0.000370983 16 1 0.002782228 0.001515458 0.000371852 ------------------------------------------------------------------- Cartesian Forces: Max 0.061389033 RMS 0.019788166 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= -0.0038862461 Current lowest Hessian eigenvalue = 0.0003130658 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007933 at pt 45 Maximum DWI gradient std dev = 0.001966803 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82881 # 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 -1.353889 -0.749122 -0.194894 2 1 0 -1.388595 -1.206024 -1.185239 3 1 0 -2.083282 -1.209125 0.472910 4 6 0 -1.352624 0.751460 -0.194823 5 1 0 -2.080997 1.212665 0.473233 6 1 0 -1.386604 1.208579 -1.185071 7 6 0 0.212477 -1.373072 0.474695 8 1 0 0.201421 -2.458002 0.381157 9 6 0 1.243862 -0.675441 -0.299042 10 1 0 1.876350 -1.252740 -0.966379 11 6 0 0.215236 1.372852 0.474600 12 1 0 0.206093 2.457762 0.380807 13 6 0 1.245172 0.673129 -0.299125 14 1 0 1.878757 1.249106 -0.966569 15 1 0 0.135742 -1.080822 1.527348 16 1 0 0.137919 1.080906 1.527275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091214 0.000000 3 H 1.090678 1.797793 0.000000 4 C 1.500582 2.194074 2.196274 0.000000 5 H 2.196289 3.013305 2.421791 1.090658 0.000000 6 H 2.194109 2.414604 3.013230 1.091194 1.797824 7 C 1.814157 2.312297 2.301606 2.722394 3.456307 8 H 2.381407 2.559139 2.605375 3.612126 4.323391 9 C 2.600882 2.827842 3.456966 2.964565 3.900774 10 H 3.359057 3.272605 4.213329 3.877936 4.879682 11 C 2.722710 3.460916 3.456847 1.814508 2.301814 12 H 3.612351 4.291720 4.323862 2.381684 2.605684 13 C 2.964588 3.354570 3.900964 2.601069 3.457027 14 H 3.877937 4.092807 4.879831 3.359326 4.213550 15 H 2.301118 3.114066 2.460156 2.922048 3.359341 16 H 2.922390 3.862386 3.360009 2.301277 2.460071 6 7 8 9 10 6 H 0.000000 7 C 3.460752 0.000000 8 H 4.291703 1.089011 0.000000 9 C 3.354688 1.465985 2.174138 0.000000 10 H 4.093017 2.204461 2.464528 1.085658 0.000000 11 C 2.312441 2.745925 3.832018 2.419111 3.424829 12 H 2.559124 3.831990 4.915767 3.369884 4.286315 13 C 2.828047 2.419131 3.369893 1.348570 2.133678 14 H 3.272914 3.424843 4.286312 2.133674 2.501847 15 H 3.862138 1.095160 1.792956 2.174388 3.045972 16 H 3.114048 2.671234 3.720416 2.764652 3.832278 11 12 13 14 15 11 C 0.000000 12 H 1.088996 0.000000 13 C 1.465957 2.174146 0.000000 14 H 2.204446 2.464564 1.085662 0.000000 15 H 2.671163 3.720361 2.764631 3.832269 0.000000 16 H 1.095142 1.792978 2.174403 3.045992 2.161730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5194679 4.1873542 2.5869966 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1251532619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501194805050E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-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 0.058657419 -0.019475256 0.026348123 2 1 -0.001009833 0.001777965 0.000362091 3 1 -0.001069259 0.001776598 -0.001312130 4 6 0.058716703 0.019391431 0.026343826 5 1 -0.001071647 -0.001771901 -0.001311810 6 1 -0.001015858 -0.001776931 0.000360570 7 6 -0.059520250 0.018452042 -0.022237309 8 1 -0.001945471 0.001006039 -0.001253719 9 6 0.000229818 0.004439223 -0.005500388 10 1 0.002358708 -0.001277935 0.003569786 11 6 -0.059585563 -0.018364591 -0.022237602 12 1 -0.001950664 -0.001004001 -0.001254344 13 6 0.000222933 -0.004442151 -0.005497400 14 1 0.002361906 0.001274062 0.003570619 15 1 0.002308236 -0.001439668 0.000024569 16 1 0.002312822 0.001435074 0.000025116 ------------------------------------------------------------------- Cartesian Forces: Max 0.059585563 RMS 0.019354079 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660302 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09008 # 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 -1.336817 -0.754509 -0.187174 2 1 0 -1.391393 -1.199818 -1.183803 3 1 0 -2.086394 -1.202977 0.468765 4 6 0 -1.335534 0.756824 -0.187103 5 1 0 -2.084117 1.206533 0.469088 6 1 0 -1.389423 1.202375 -1.183640 7 6 0 0.195288 -1.367690 0.468053 8 1 0 0.194348 -2.454504 0.376570 9 6 0 1.243766 -0.674298 -0.300553 10 1 0 1.884605 -1.257279 -0.953678 11 6 0 0.198027 1.367494 0.467957 12 1 0 0.199001 2.454272 0.376218 13 6 0 1.245074 0.671986 -0.300635 14 1 0 1.887023 1.253632 -0.953865 15 1 0 0.143031 -1.085684 1.527103 16 1 0 0.145223 1.085753 1.527032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092954 0.000000 3 H 1.092357 1.792768 0.000000 4 C 1.511334 2.196583 2.198812 0.000000 5 H 2.198823 3.000406 2.409511 1.092338 0.000000 6 H 2.196614 2.402194 3.000322 1.092935 1.792799 7 C 1.775573 2.296599 2.287620 2.699297 3.438359 8 H 2.356322 2.554129 2.603191 3.601513 4.313137 9 C 2.584318 2.828492 3.458514 2.951910 3.899318 10 H 3.349309 3.284574 4.218427 3.874732 4.883174 11 C 2.699600 3.441752 3.438881 1.775903 2.287814 12 H 3.601725 4.279648 4.313591 2.356578 2.603480 13 C 2.951936 3.351804 3.899505 2.584497 3.458573 14 H 3.874738 4.101256 4.883324 3.349570 4.218646 15 H 2.288749 3.117129 2.470663 2.918817 3.366577 16 H 2.919162 3.864408 3.367243 2.288907 2.470585 6 7 8 9 10 6 H 0.000000 7 C 3.441603 0.000000 8 H 4.279644 1.090658 0.000000 9 C 3.351929 1.473381 2.174605 0.000000 10 H 4.101468 2.210724 2.461682 1.084949 0.000000 11 C 2.296744 2.735185 3.823093 2.419317 3.428560 12 H 2.554113 3.823066 4.908778 3.367121 4.287831 13 C 2.828707 2.419340 3.367131 1.346284 2.134836 14 H 3.284893 3.428577 4.287829 2.134832 2.510912 15 H 3.864163 1.097199 1.788862 2.172828 3.035918 16 H 3.117127 2.672700 3.722821 2.764895 3.830035 11 12 13 14 15 11 C 0.000000 12 H 1.090643 0.000000 13 C 1.473355 2.174613 0.000000 14 H 2.210713 2.461722 1.084952 0.000000 15 H 2.672620 3.722761 2.764874 3.830027 0.000000 16 H 1.097181 1.788885 2.172842 3.035935 2.171438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5416784 4.2381480 2.6055678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3620837509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399630671061E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056182270 -0.016877195 0.025616029 2 1 -0.000574913 0.001774030 0.000527278 3 1 -0.000622138 0.001750468 -0.001099371 4 6 0.056243461 0.016801280 0.025615169 5 1 -0.000624391 -0.001746469 -0.001099211 6 1 -0.000580314 -0.001773525 0.000526131 7 6 -0.056179059 0.017762880 -0.022376646 8 1 -0.002053814 0.000976444 -0.001341277 9 6 -0.000846618 0.003216847 -0.004723466 10 1 0.002276533 -0.001262430 0.003665657 11 6 -0.056250751 -0.017685019 -0.022380959 12 1 -0.002059022 -0.000974383 -0.001341925 13 6 -0.000852351 -0.003217970 -0.004720369 14 1 0.002279551 0.001258790 0.003666625 15 1 0.001828772 -0.001343267 -0.000266914 16 1 0.001832786 0.001339518 -0.000266752 ------------------------------------------------------------------- Cartesian Forces: Max 0.056250751 RMS 0.018426518 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488685 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35136 # 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 -1.319674 -0.759392 -0.179301 2 1 0 -1.392841 -1.193302 -1.181750 3 1 0 -2.088115 -1.196619 0.465185 4 6 0 -1.318371 0.761684 -0.179231 5 1 0 -2.085846 1.200189 0.465509 6 1 0 -1.390889 1.195860 -1.181591 7 6 0 0.178276 -1.362286 0.461056 8 1 0 0.186548 -2.450969 0.371404 9 6 0 1.243351 -0.673422 -0.301915 10 1 0 1.893010 -1.261993 -0.939941 11 6 0 0.180991 1.362113 0.460958 12 1 0 0.191182 2.450744 0.371050 13 6 0 1.244657 0.671109 -0.301996 14 1 0 1.895439 1.258333 -0.940124 15 1 0 0.149027 -1.090496 1.525854 16 1 0 0.151232 1.090552 1.525783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094776 0.000000 3 H 1.094089 1.787683 0.000000 4 C 1.521077 2.198308 2.200620 0.000000 5 H 2.200626 2.987057 2.396809 1.094071 0.000000 6 H 2.198333 2.389163 2.986964 1.094758 1.787714 7 C 1.737064 2.279424 2.272441 2.676035 3.419436 8 H 2.330968 2.547250 2.599284 3.590142 4.301579 9 C 2.567395 2.827347 3.458444 2.938877 3.896524 10 H 3.339539 3.295453 4.222322 3.871295 4.885583 11 C 2.676324 3.421342 3.419937 1.737367 2.272617 12 H 3.590340 4.266074 4.302012 2.331198 2.599551 13 C 2.938908 3.347595 3.896709 2.567565 3.458502 14 H 3.871307 4.108732 4.885733 3.339790 4.222536 15 H 2.274701 3.117538 2.478121 2.913956 3.371383 16 H 2.914304 3.864050 3.372046 2.274854 2.478047 6 7 8 9 10 6 H 0.000000 7 C 3.421210 0.000000 8 H 4.266084 1.092400 0.000000 9 C 3.347726 1.480217 2.174825 0.000000 10 H 4.108946 2.216566 2.458720 1.084228 0.000000 11 C 2.279565 2.724400 3.814138 2.419501 3.432122 12 H 2.547229 3.814114 4.901716 3.364574 4.289445 13 C 2.827571 2.419527 3.364586 1.344532 2.136404 14 H 3.295780 3.432142 4.289445 2.136401 2.520327 15 H 3.863810 1.099327 1.784671 2.170768 3.025067 16 H 3.117547 2.674096 3.725079 2.764925 3.827278 11 12 13 14 15 11 C 0.000000 12 H 1.092385 0.000000 13 C 1.480193 2.174834 0.000000 14 H 2.216559 2.458763 1.084231 0.000000 15 H 2.674007 3.725014 2.764904 3.827270 0.000000 16 H 1.099310 1.784692 2.170780 3.025079 2.181050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5655726 4.2913176 2.6246219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6222990335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304252163495E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052083348 -0.014053291 0.024130815 2 1 -0.000201054 0.001727172 0.000631469 3 1 -0.000232633 0.001674130 -0.000865070 4 6 0.052145284 0.013987845 0.024133516 5 1 -0.000234606 -0.001670714 -0.000865060 6 1 -0.000205690 -0.001726998 0.000630717 7 6 -0.051335072 0.016363234 -0.021745896 8 1 -0.002088056 0.000901547 -0.001404237 9 6 -0.001738265 0.002289416 -0.003945636 10 1 0.002150397 -0.001210916 0.003688446 11 6 -0.051411167 -0.016297360 -0.021754445 12 1 -0.002093130 -0.000899580 -0.001404901 13 6 -0.001743739 -0.002289098 -0.003942490 14 1 0.002153102 0.001207604 0.003689552 15 1 0.001373983 -0.001245508 -0.000488268 16 1 0.001377297 0.001242517 -0.000488514 ------------------------------------------------------------------- Cartesian Forces: Max 0.052145284 RMS 0.016998988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001430976 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61263 # 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 -1.302505 -0.763755 -0.171281 2 1 0 -1.393055 -1.186403 -1.179179 3 1 0 -2.088546 -1.190029 0.462226 4 6 0 -1.301181 0.766027 -0.171209 5 1 0 -2.086284 1.193612 0.462550 6 1 0 -1.391120 1.188963 -1.179023 7 6 0 0.161483 -1.356946 0.453708 8 1 0 0.177985 -2.447477 0.365508 9 6 0 1.242619 -0.672739 -0.303143 10 1 0 1.901682 -1.266908 -0.924897 11 6 0 0.164171 1.356794 0.453607 12 1 0 0.182598 2.447260 0.365150 13 6 0 1.243924 0.670427 -0.303223 14 1 0 1.904121 1.263234 -0.925075 15 1 0 0.153844 -1.095413 1.523707 16 1 0 0.156061 1.095458 1.523634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096672 0.000000 3 H 1.095856 1.782676 0.000000 4 C 1.529783 2.199188 2.201667 0.000000 5 H 2.201667 2.973266 2.383641 1.095840 0.000000 6 H 2.199205 2.375367 2.973163 1.096655 1.782705 7 C 1.698748 2.260972 2.256228 2.652719 3.399688 8 H 2.305409 2.538608 2.593780 3.578072 4.288806 9 C 2.550162 2.824547 3.456883 2.925470 3.892448 10 H 3.329851 3.305515 4.225155 3.867712 4.887027 11 C 2.652989 3.399823 3.400164 1.699017 2.256382 12 H 3.578255 4.251017 4.289217 2.305607 2.594022 13 C 2.925506 3.341971 3.892629 2.550318 3.456937 14 H 3.867731 4.115418 4.887177 3.330089 4.225362 15 H 2.259188 3.115568 2.482741 2.907712 3.373997 16 H 2.908062 3.861587 3.374655 2.259330 2.482669 6 7 8 9 10 6 H 0.000000 7 C 3.399712 0.000000 8 H 4.251042 1.094216 0.000000 9 C 3.342108 1.486546 2.174910 0.000000 10 H 4.115632 2.221925 2.455610 1.083502 0.000000 11 C 2.261101 2.713741 3.805316 2.419654 3.435553 12 H 2.538577 3.805295 4.894739 3.362240 4.291213 13 C 2.824776 2.419683 3.362254 1.343167 2.138315 14 H 3.305847 3.435575 4.291215 2.138312 2.530144 15 H 3.861351 1.101524 1.780474 2.168286 3.013305 16 H 3.115585 2.675641 3.727483 2.764823 3.824038 11 12 13 14 15 11 C 0.000000 12 H 1.094203 0.000000 13 C 1.486525 2.174918 0.000000 14 H 2.221923 2.455654 1.083504 0.000000 15 H 2.675544 3.727413 2.764803 3.824032 0.000000 16 H 1.101509 1.780494 2.168295 3.013310 2.190872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5909965 4.3467495 2.6440522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9043517436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217687960709E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046269750 -0.011016170 0.021846167 2 1 0.000087471 0.001637439 0.000669925 3 1 0.000076506 0.001548841 -0.000621297 4 6 0.046330195 0.010963452 0.021852037 5 1 0.000074917 -0.001545855 -0.000621410 6 1 0.000083685 -0.001637364 0.000669546 7 6 -0.044931631 0.014210620 -0.020282995 8 1 -0.002038556 0.000778802 -0.001440615 9 6 -0.002404216 0.001590422 -0.003167290 10 1 0.001985644 -0.001120966 0.003628490 11 6 -0.045008950 -0.014158747 -0.020295464 12 1 -0.002043320 -0.000777046 -0.001441268 13 6 -0.002410176 -0.001589137 -0.003164198 14 1 0.001987898 0.001118069 0.003629716 15 1 0.000969117 -0.001157026 -0.000630351 16 1 0.000971665 0.001154666 -0.000630994 ------------------------------------------------------------------- Cartesian Forces: Max 0.046330195 RMS 0.015040495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509002 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87391 # 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 -1.285368 -0.767539 -0.163102 2 1 0 -1.392164 -1.178978 -1.176178 3 1 0 -2.087786 -1.183138 0.459973 4 6 0 -1.284021 0.769792 -0.163027 5 1 0 -2.085530 1.186735 0.460296 6 1 0 -1.390246 1.181538 -1.176023 7 6 0 0.144978 -1.351800 0.445985 8 1 0 0.168557 -2.444143 0.358590 9 6 0 1.241558 -0.672197 -0.304243 10 1 0 1.910853 -1.272073 -0.908067 11 6 0 0.147636 1.351666 0.445878 12 1 0 0.173149 2.443933 0.358230 13 6 0 1.242860 0.669885 -0.304322 14 1 0 1.913303 1.268386 -0.908240 15 1 0 0.157630 -1.100713 1.520739 16 1 0 0.159858 1.100748 1.520663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098640 0.000000 3 H 1.097642 1.777890 0.000000 4 C 1.537332 2.199062 2.201840 0.000000 5 H 2.201833 2.958952 2.369873 1.097629 0.000000 6 H 2.199070 2.360516 2.958840 1.098626 1.777916 7 C 1.660795 2.241448 2.239169 2.629465 3.379280 8 H 2.279707 2.528242 2.586792 3.565312 4.274871 9 C 2.532660 2.820211 3.453928 2.911670 3.887115 10 H 3.320446 3.315189 4.227121 3.864132 4.887661 11 C 2.629713 3.377308 3.379725 1.661019 2.239295 12 H 3.565475 4.234395 4.275257 2.279869 2.587005 13 C 2.911712 3.334933 3.887292 2.532799 3.453976 14 H 3.864158 4.121589 4.887809 3.320665 4.227318 15 H 2.242447 3.111486 2.484736 2.900382 3.374719 16 H 2.900731 3.857314 3.375367 2.242572 2.484661 6 7 8 9 10 6 H 0.000000 7 C 3.377221 0.000000 8 H 4.234438 1.096087 0.000000 9 C 3.335075 1.492377 2.174965 0.000000 10 H 4.121803 2.226686 2.452298 1.082779 0.000000 11 C 2.241559 2.703467 3.796870 2.419787 3.438911 12 H 2.528196 3.796852 4.888078 3.360154 4.293230 13 C 2.820443 2.419817 3.360171 1.342082 2.140543 14 H 3.315521 3.438935 4.293235 2.140541 2.540460 15 H 3.857086 1.103767 1.776376 2.165430 3.000376 16 H 3.111505 2.677713 3.730515 2.764723 3.820340 11 12 13 14 15 11 C 0.000000 12 H 1.096075 0.000000 13 C 1.492361 2.174972 0.000000 14 H 2.226690 2.452344 1.082780 0.000000 15 H 2.677609 3.730440 2.764704 3.820334 0.000000 16 H 1.103754 1.776393 2.165435 3.000373 2.201463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177710 4.4043613 2.6637083 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2067136934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142775426908E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-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=8.92D-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 0.038599983 -0.007772039 0.018698616 2 1 0.000270689 0.001498782 0.000640680 3 1 0.000287447 0.001371011 -0.000377618 4 6 0.038655082 0.007733866 0.018706522 5 1 0.000286294 -0.001368301 -0.000377829 6 1 0.000267770 -0.001498573 0.000640611 7 6 -0.036874130 0.011249979 -0.017916955 8 1 -0.001892822 0.000605527 -0.001447424 9 6 -0.002792240 0.001056960 -0.002373850 10 1 0.001782921 -0.000984939 0.003466320 11 6 -0.036947698 -0.011213549 -0.017932222 12 1 -0.001897057 -0.000604074 -0.001448030 13 6 -0.002799217 -0.001055290 -0.002370973 14 1 0.001784573 0.000982526 0.003467632 15 1 0.000633310 -0.001086538 -0.000687256 16 1 0.000635096 0.001084654 -0.000688223 ------------------------------------------------------------------- Cartesian Forces: Max 0.038655082 RMS 0.012509176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813766 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13518 # 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 -1.268377 -0.770591 -0.154728 2 1 0 -1.390333 -1.170758 -1.172815 3 1 0 -2.085912 -1.175814 0.458596 4 6 0 -1.267005 0.772828 -0.154649 5 1 0 -2.083662 1.179427 0.458918 6 1 0 -1.388429 1.173320 -1.172660 7 6 0 0.128898 -1.347090 0.437797 8 1 0 0.158038 -2.441176 0.350042 9 6 0 1.240127 -0.671756 -0.305199 10 1 0 1.921000 -1.277563 -0.888552 11 6 0 0.131521 1.346970 0.437682 12 1 0 0.162607 2.440974 0.349678 13 6 0 1.241425 0.669445 -0.305277 14 1 0 1.923457 1.273863 -0.888716 15 1 0 0.160587 -1.106967 1.516976 16 1 0 0.162824 1.106992 1.516894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100685 0.000000 3 H 1.099426 1.773516 0.000000 4 C 1.543420 2.197589 2.200883 0.000000 5 H 2.200868 2.943913 2.355241 1.099416 0.000000 6 H 2.197587 2.344079 2.943792 1.100674 1.773537 7 C 1.623520 2.221087 2.221521 2.606452 3.358446 8 H 2.253954 2.516050 2.578418 3.551800 4.259793 9 C 2.514956 2.814441 3.449637 2.897447 3.880506 10 H 3.311743 3.325227 4.228535 3.860841 4.887718 11 C 2.606670 3.353907 3.358852 1.623690 2.221612 12 H 3.551941 4.215947 4.260147 2.254073 2.578596 13 C 2.897494 3.326427 3.880677 2.515073 3.449678 14 H 3.860873 4.127722 4.887864 3.311939 4.228717 15 H 2.224788 3.105543 2.484284 2.892400 3.373980 16 H 2.892745 3.851620 3.374613 2.224889 2.484202 6 7 8 9 10 6 H 0.000000 7 C 3.353852 0.000000 8 H 4.216013 1.097986 0.000000 9 C 3.326575 1.497648 2.175110 0.000000 10 H 4.127937 2.230620 2.448703 1.082077 0.000000 11 C 2.221171 2.694062 3.789253 2.419945 3.442282 12 H 2.515983 3.789239 4.882152 3.358422 4.295657 13 C 2.814671 2.419977 3.358442 1.341202 2.143099 14 H 3.325556 3.442307 4.295666 2.143098 2.551427 15 H 3.851403 1.106024 1.772527 2.162206 2.985752 16 H 3.105557 2.681067 3.735112 2.764878 3.816210 11 12 13 14 15 11 C 0.000000 12 H 1.097977 0.000000 13 C 1.497636 2.175115 0.000000 14 H 2.230630 2.448747 1.082077 0.000000 15 H 2.680957 3.735033 2.764861 3.816205 0.000000 16 H 1.106015 1.772540 2.162206 2.985739 2.213961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456055 4.4640609 2.6833013 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5270258568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825555692845E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.028938373 -0.004382637 0.014631127 2 1 0.000328108 0.001295329 0.000545009 3 1 0.000384403 0.001129645 -0.000143081 4 6 0.028982159 0.004360035 0.014638940 5 1 0.000383654 -0.001127097 -0.000143365 6 1 0.000326004 -0.001294785 0.000545121 7 6 -0.027106406 0.007438280 -0.014587422 8 1 -0.001631311 0.000380497 -0.001419134 9 6 -0.002814768 0.000634121 -0.001532888 10 1 0.001534980 -0.000786005 0.003164840 11 6 -0.027168802 -0.007417706 -0.014603206 12 1 -0.001634718 -0.000379410 -0.001419623 13 6 -0.002822984 -0.000632819 -0.001530457 14 1 0.001535862 0.000784130 0.003166160 15 1 0.000382161 -0.001041880 -0.000655438 16 1 0.000383286 0.001040304 -0.000656581 ------------------------------------------------------------------- Cartesian Forces: Max 0.028982159 RMS 0.009377135 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002626526 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39639 # 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 -1.251864 -0.772545 -0.146071 2 1 0 -1.387900 -1.161244 -1.169115 3 1 0 -2.082978 -1.167844 0.458553 4 6 0 -1.250467 0.774772 -0.145987 5 1 0 -2.080732 1.171478 0.458872 6 1 0 -1.386010 1.163813 -1.168959 7 6 0 0.113599 -1.343421 0.428890 8 1 0 0.145965 -2.439078 0.338326 9 6 0 1.238251 -0.671396 -0.305905 10 1 0 1.933232 -1.283428 -0.864445 11 6 0 0.116184 1.343310 0.428764 12 1 0 0.150510 2.438883 0.337959 13 6 0 1.239543 0.669085 -0.305981 14 1 0 1.935694 1.279714 -0.864599 15 1 0 0.163071 -1.115617 1.512326 16 1 0 0.165314 1.115630 1.512236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102820 0.000000 3 H 1.101172 1.769881 0.000000 4 C 1.547318 2.194046 2.198249 0.000000 5 H 2.198227 2.927788 2.339322 1.101167 0.000000 6 H 2.194032 2.325057 2.927658 1.102813 1.769896 7 C 1.587756 2.200297 2.203782 2.584163 3.337768 8 H 2.228430 2.501596 2.568789 3.537431 4.243681 9 C 2.497289 2.807446 3.444041 2.882827 3.872559 10 H 3.304830 3.337315 4.230086 3.858537 4.887702 11 C 2.584344 3.329906 3.338127 1.587863 2.203831 12 H 3.537543 4.195103 4.243994 2.228498 2.568926 13 C 2.882877 3.316408 3.872720 2.497382 3.444071 14 H 3.858572 4.134886 4.887841 3.304995 4.230245 15 H 2.206812 3.098018 2.481512 2.884730 3.372717 16 H 2.885062 3.845292 3.373324 2.206881 2.481414 6 7 8 9 10 6 H 0.000000 7 C 3.329890 0.000000 8 H 4.195198 1.099871 0.000000 9 C 3.316565 1.502127 2.175505 0.000000 10 H 4.135104 2.233244 2.444690 1.081457 0.000000 11 C 2.200347 2.686732 3.783586 2.420292 3.445838 12 H 2.501500 3.783576 4.877963 3.357316 4.298775 13 C 2.807671 2.420323 3.357339 1.340482 2.146018 14 H 3.337632 3.445864 4.298787 2.146018 2.563142 15 H 3.845094 1.108231 1.769214 2.158544 2.968278 16 H 3.098021 2.687609 3.743579 2.765916 3.811774 11 12 13 14 15 11 C 0.000000 12 H 1.099866 0.000000 13 C 1.502120 2.175508 0.000000 14 H 2.233260 2.444729 1.081457 0.000000 15 H 2.687495 3.743497 2.765899 3.811768 0.000000 16 H 1.108225 1.769221 2.158537 2.968251 2.231248 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736475 4.5254129 2.7019829 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8580177805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400043166192E-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 0.017348139 -0.001127088 0.009674063 2 1 0.000232431 0.000993370 0.000392804 3 1 0.000352741 0.000802286 0.000069787 4 6 0.017372798 0.001119653 0.009678569 5 1 0.000352246 -0.000799942 0.000069438 6 1 0.000231010 -0.000992392 0.000392890 7 6 -0.015843407 0.002842559 -0.010321924 8 1 -0.001220310 0.000111694 -0.001343391 9 6 -0.002296962 0.000274599 -0.000580301 10 1 0.001214267 -0.000488811 0.002649990 11 6 -0.015884609 -0.002836331 -0.010334452 12 1 -0.001222470 -0.000110991 -0.001343639 13 6 -0.002306031 -0.000274675 -0.000578659 14 1 0.001214199 0.000487493 0.002651156 15 1 0.000227625 -0.001029544 -0.000537636 16 1 0.000228335 0.001028121 -0.000538695 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372798 RMS 0.005714749 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005017260 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65732 # 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 -1.237514 -0.772531 -0.137017 2 1 0 -1.386524 -1.149758 -1.164887 3 1 0 -2.079108 -1.159256 0.461485 4 6 0 -1.236099 0.774758 -0.136931 5 1 0 -2.076869 1.162923 0.461798 6 1 0 -1.384651 1.152346 -1.164732 7 6 0 0.100541 -1.342986 0.418474 8 1 0 0.131803 -2.439613 0.318348 9 6 0 1.236018 -0.671125 -0.305723 10 1 0 1.950605 -1.289027 -0.831549 11 6 0 0.103090 1.342876 0.418336 12 1 0 0.136328 2.439423 0.317981 13 6 0 1.237298 0.668813 -0.305798 14 1 0 1.953062 1.285293 -0.831690 15 1 0 0.166019 -1.131731 1.506359 16 1 0 0.168273 1.131722 1.506256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104998 0.000000 3 H 1.102743 1.767724 0.000000 4 C 1.547289 2.187026 2.192984 0.000000 5 H 2.192960 2.910528 2.322180 1.102743 0.000000 6 H 2.187006 2.302104 2.910388 1.104996 1.767732 7 C 1.557042 2.180764 2.187802 2.565135 3.320025 8 H 2.204892 2.483753 2.558892 3.522870 4.228128 9 C 2.481352 2.800889 3.437578 2.868873 3.863683 10 H 3.303521 3.356627 4.234072 3.859636 4.889310 11 C 2.565265 3.307382 3.320319 1.557083 2.187806 12 H 3.522941 4.171355 4.228386 2.204906 2.558980 13 C 2.868912 3.306006 3.863821 2.481418 3.437594 14 H 3.859662 4.146484 4.889430 3.303647 4.234198 15 H 2.190802 3.089703 2.476512 2.881152 3.374476 16 H 2.881451 3.841555 3.375033 2.190833 2.476394 6 7 8 9 10 6 H 0.000000 7 C 3.307418 0.000000 8 H 4.171490 1.101632 0.000000 9 C 3.306184 1.505048 2.176306 0.000000 10 H 4.146715 2.233430 2.440114 1.081170 0.000000 11 C 2.180776 2.685864 3.783919 2.421568 3.449991 12 H 2.483624 3.783913 4.879038 3.357654 4.302832 13 C 2.801105 2.421595 3.357676 1.339939 2.149036 14 H 3.356922 3.450014 4.302848 2.149038 2.574321 15 H 3.841394 1.110139 1.767228 2.154228 2.945386 16 H 3.089689 2.704078 3.763892 2.770127 3.808157 11 12 13 14 15 11 C 0.000000 12 H 1.101631 0.000000 13 C 1.505045 2.176304 0.000000 14 H 2.233445 2.440140 1.081170 0.000000 15 H 2.703966 3.763810 2.770110 3.808149 0.000000 16 H 1.110137 1.767230 2.154214 2.945343 2.263454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972288 4.5842909 2.7156183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1565170441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000474 0.000000 0.000620 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165467020506E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 0.005253191 0.000927244 0.004422511 2 1 -0.000045344 0.000540871 0.000228689 3 1 0.000194120 0.000369009 0.000235543 4 6 0.005254399 -0.000923025 0.004420886 5 1 0.000193603 -0.000367321 0.000235105 6 1 -0.000046249 -0.000539653 0.000228501 7 6 -0.004764342 -0.001783137 -0.005692639 8 1 -0.000623182 -0.000131843 -0.001187224 9 6 -0.000894264 -0.000047530 0.000585582 10 1 0.000732286 -0.000037973 0.001785340 11 6 -0.004776063 0.001780467 -0.005697479 12 1 -0.000623652 0.000132183 -0.001187023 13 6 -0.000902297 0.000044806 0.000585979 14 1 0.000731197 0.000037212 0.001786001 15 1 0.000157916 -0.001036417 -0.000374583 16 1 0.000158682 0.001035106 -0.000375186 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697479 RMS 0.002187838 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 = 0.014489779 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91522 # 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 -1.232748 -0.770777 -0.129049 2 1 0 -1.394011 -1.140223 -1.159379 3 1 0 -2.075660 -1.153651 0.471530 4 6 0 -1.231340 0.773022 -0.128970 5 1 0 -2.073436 1.157353 0.471825 6 1 0 -1.392159 1.142848 -1.159233 7 6 0 0.095021 -1.351064 0.406107 8 1 0 0.120730 -2.446613 0.281547 9 6 0 1.235794 -0.671002 -0.301965 10 1 0 1.973429 -1.289327 -0.794977 11 6 0 0.097562 1.350946 0.405964 12 1 0 0.125263 2.446424 0.281194 13 6 0 1.237055 0.668679 -0.302040 14 1 0 1.975856 1.285562 -0.795113 15 1 0 0.170170 -1.165430 1.498751 16 1 0 0.172455 1.165383 1.498637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106380 0.000000 3 H 1.103534 1.767679 0.000000 4 C 1.543800 2.179154 2.187589 0.000000 5 H 2.187576 2.898500 2.311004 1.103535 0.000000 6 H 2.179140 2.283072 2.898356 1.106379 1.767683 7 C 1.544700 2.170811 2.180621 2.560720 3.316426 8 H 2.192925 2.465231 2.555773 3.516059 4.223640 9 C 2.476601 2.805566 3.434671 2.863893 3.859097 10 H 3.315407 3.390380 4.244710 3.868772 4.895727 11 C 2.560796 3.298639 3.316655 1.544711 2.180607 12 H 3.516088 4.153009 4.223840 2.192915 2.555840 13 C 2.863894 3.306005 3.859194 2.476654 3.434679 14 H 3.868761 4.168109 4.895806 3.315502 4.244801 15 H 2.184871 3.084308 2.469629 2.893321 3.388755 16 H 2.893558 3.851583 3.389231 2.184879 2.469501 6 7 8 9 10 6 H 0.000000 7 C 3.298726 0.000000 8 H 4.153181 1.102907 0.000000 9 C 3.306220 1.505062 2.176384 0.000000 10 H 4.168373 2.230432 2.435304 1.081431 0.000000 11 C 2.170810 2.702012 3.799668 2.425904 3.454299 12 H 2.465098 3.799662 4.893039 3.360312 4.304613 13 C 2.805776 2.425918 3.360327 1.339682 2.149191 14 H 3.390645 3.454311 4.304627 2.149192 2.574890 15 H 3.851480 1.110845 1.767897 2.150021 2.920322 16 H 3.084283 2.744472 3.811889 2.783014 3.811794 11 12 13 14 15 11 C 0.000000 12 H 1.102908 0.000000 13 C 1.505059 2.176378 0.000000 14 H 2.230437 2.435310 1.081430 0.000000 15 H 2.744377 3.811817 2.782993 3.811781 0.000000 16 H 1.110845 1.767897 2.150006 2.920272 2.330815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962655 4.6135571 2.7083769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165595083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587627497339E-03 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129757 0.000309516 0.001846027 2 1 -0.000302132 0.000150068 0.000178292 3 1 0.000076176 0.000070576 0.000304881 4 6 -0.000133744 -0.000303406 0.001842840 5 1 0.000075712 -0.000069974 0.000304388 6 1 -0.000302505 -0.000149136 0.000178004 7 6 -0.000440301 -0.003136261 -0.003417298 8 1 -0.000154950 -0.000054854 -0.000940459 9 6 0.000625687 -0.000148991 0.001531779 10 1 0.000260629 0.000239771 0.000835953 11 6 -0.000438366 0.003133737 -0.003417397 12 1 -0.000154725 0.000055071 -0.000939960 13 6 0.000621383 0.000144870 0.001531249 14 1 0.000259531 -0.000240053 0.000835866 15 1 0.000068121 -0.000932749 -0.000337086 16 1 0.000069242 0.000931815 -0.000337079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417397 RMS 0.001135417 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 = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029672292 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 = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16557 # 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 -1.234558 -0.770265 -0.122905 2 1 0 -1.409782 -1.136267 -1.152633 3 1 0 -2.072633 -1.151491 0.486134 4 6 0 -1.233159 0.772530 -0.122836 5 1 0 -2.070424 1.155211 0.486408 6 1 0 -1.407937 1.138931 -1.152497 7 6 0 0.093796 -1.361861 0.393663 8 1 0 0.116344 -2.454582 0.240864 9 6 0 1.238618 -0.670891 -0.295357 10 1 0 1.991016 -1.285399 -0.770869 11 6 0 0.096346 1.361737 0.393521 12 1 0 0.120897 2.454389 0.240532 13 6 0 1.239866 0.668556 -0.295434 14 1 0 1.993412 1.281605 -0.771013 15 1 0 0.172292 -1.203807 1.490386 16 1 0 0.174628 1.203729 1.490266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106797 0.000000 3 H 1.103917 1.767812 0.000000 4 C 1.542795 2.176047 2.185731 0.000000 5 H 2.185724 2.893747 2.306703 1.103918 0.000000 6 H 2.176039 2.275198 2.893608 1.106796 1.767813 7 C 1.543164 2.168564 2.178582 2.565776 3.320858 8 H 2.189564 2.451295 2.559262 3.516772 4.227629 9 C 2.481172 2.822325 3.435998 2.867562 3.859477 10 H 3.330097 3.425407 4.255729 3.879475 4.902307 11 C 2.565820 3.301369 3.321048 1.543170 2.178571 12 H 3.516779 4.144478 4.227796 2.189555 2.559336 13 C 2.867533 3.318556 3.859543 2.481221 3.436005 14 H 3.879433 4.192072 4.902356 3.330173 4.255801 15 H 2.184009 3.081082 2.459867 2.912677 3.406275 16 H 2.912864 3.869219 3.406689 2.184010 2.459745 6 7 8 9 10 6 H 0.000000 7 C 3.301480 0.000000 8 H 4.144661 1.103583 0.000000 9 C 3.318794 1.504262 2.174530 0.000000 10 H 4.192362 2.227426 2.430018 1.081589 0.000000 11 C 2.168567 2.723599 3.819423 2.431237 3.457298 12 H 2.451182 3.819417 4.908973 3.362120 4.301894 13 C 2.822529 2.431239 3.362128 1.339448 2.146673 14 H 3.425648 3.457300 4.301903 2.146673 2.567005 15 H 3.869157 1.110830 1.768862 2.147074 2.903049 16 H 3.081057 2.791294 3.866218 2.799058 3.822010 11 12 13 14 15 11 C 0.000000 12 H 1.103584 0.000000 13 C 1.504260 2.174523 0.000000 14 H 2.227425 2.430012 1.081589 0.000000 15 H 2.791217 3.866157 2.799038 3.821999 0.000000 16 H 1.110830 1.768862 2.147061 2.903002 2.407537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809286 4.6165187 2.6887143 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094761173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000104 0.000000 -0.000151 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138171029818E-03 A.U. after 10 cycles NFock= 9 Conv=0.69D-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 -0.000516089 -0.000000143 0.001323327 2 1 -0.000315740 0.000065096 0.000180858 3 1 0.000087440 0.000042710 0.000275997 4 6 -0.000517318 0.000003756 0.001321396 5 1 0.000087152 -0.000042500 0.000275633 6 1 -0.000315782 -0.000064416 0.000180639 7 6 -0.000193986 -0.002407241 -0.002750593 8 1 -0.000065663 0.000061925 -0.000736906 9 6 0.000773280 -0.000064819 0.001578115 10 1 0.000217738 0.000129321 0.000457270 11 6 -0.000191302 0.002405976 -0.002750358 12 1 -0.000065693 -0.000061701 -0.000736539 13 6 0.000771233 0.000062165 0.001577586 14 1 0.000217239 -0.000129581 0.000457056 15 1 0.000013187 -0.000741776 -0.000326813 16 1 0.000014304 0.000741228 -0.000326669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750593 RMS 0.000917480 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 = 0.025168262 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 = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42619 # 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 -1.237313 -0.770062 -0.116870 2 1 0 -1.428436 -1.133676 -1.144853 3 1 0 -2.068939 -1.149443 0.502761 4 6 0 -1.235917 0.772342 -0.116809 5 1 0 -2.066738 1.153172 0.503015 6 1 0 -1.426588 1.136376 -1.144726 7 6 0 0.092803 -1.372126 0.380617 8 1 0 0.113074 -2.461086 0.199261 9 6 0 1.242445 -0.670745 -0.287911 10 1 0 2.007267 -1.281526 -0.749328 11 6 0 0.095365 1.371998 0.380477 12 1 0 0.117641 2.460890 0.198947 13 6 0 1.243686 0.668399 -0.287991 14 1 0 2.009642 1.277705 -0.749479 15 1 0 0.173294 -1.242346 1.480925 16 1 0 0.175690 1.242246 1.480801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107019 0.000000 3 H 1.104298 1.767802 0.000000 4 C 1.542405 2.174130 2.184273 0.000000 5 H 2.184269 2.890081 2.302616 1.104299 0.000000 6 H 2.174125 2.270053 2.889947 1.107018 1.767802 7 C 1.542460 2.167507 2.176610 2.571318 3.325016 8 H 2.187017 2.438219 2.563922 3.517774 4.231631 9 C 2.487634 2.842932 3.437961 2.872987 3.860431 10 H 3.344981 3.461555 4.266219 3.890591 4.908527 11 C 2.571344 3.305602 3.325181 1.542464 2.176601 12 H 3.517768 4.137276 4.231777 2.187011 2.564000 13 C 2.872945 3.334955 3.860482 2.487678 3.437965 14 H 3.890535 4.217992 4.908561 3.345044 4.266277 15 H 2.183074 3.077670 2.448069 2.932166 3.422361 16 H 2.932322 3.887452 3.422732 2.183072 2.447955 6 7 8 9 10 6 H 0.000000 7 C 3.305723 0.000000 8 H 4.137461 1.104144 0.000000 9 C 3.335199 1.503511 2.172127 0.000000 10 H 4.218287 2.224895 2.424696 1.082087 0.000000 11 C 2.167511 2.744126 3.837406 2.436254 3.460205 12 H 2.438121 3.837400 4.921977 3.362938 4.298324 13 C 2.843125 2.436250 3.362941 1.339144 2.144317 14 H 3.461773 3.460202 4.298328 2.144316 2.559231 15 H 3.887413 1.110854 1.769637 2.144433 2.887736 16 H 3.077644 2.837643 3.919302 2.815287 3.833741 11 12 13 14 15 11 C 0.000000 12 H 1.104144 0.000000 13 C 1.503510 2.172121 0.000000 14 H 2.224893 2.424687 1.082087 0.000000 15 H 2.837579 3.919250 2.815271 3.833736 0.000000 16 H 1.110855 1.769636 2.144420 2.887695 2.484593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664588 4.6144515 2.6679494 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857685984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000042 0.000000 -0.000223 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715612816634E-03 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000455421 -0.000026382 0.001009412 2 1 -0.000255998 0.000046585 0.000171454 3 1 0.000091221 0.000038202 0.000213952 4 6 -0.000455502 0.000028191 0.001008246 5 1 0.000091036 -0.000038148 0.000213718 6 1 -0.000255935 -0.000046111 0.000171271 7 6 -0.000137441 -0.001726158 -0.002148732 8 1 -0.000045110 0.000124207 -0.000555424 9 6 0.000645853 -0.000060808 0.001280203 10 1 0.000156392 0.000088210 0.000344825 11 6 -0.000134902 0.001725554 -0.002148515 12 1 -0.000045319 -0.000124006 -0.000555208 13 6 0.000645133 0.000059348 0.001279915 14 1 0.000156150 -0.000088385 0.000344707 15 1 -0.000000554 -0.000566538 -0.000314979 16 1 0.000000396 0.000566239 -0.000314845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148732 RMS 0.000705568 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 = 0.033005120 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68745 # 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 -1.240260 -0.769859 -0.110808 2 1 0 -1.447844 -1.131428 -1.136499 3 1 0 -2.064787 -1.147396 0.519994 4 6 0 -1.238864 0.772149 -0.110753 5 1 0 -2.062591 1.151129 0.520228 6 1 0 -1.445987 1.134161 -1.136380 7 6 0 0.091812 -1.381723 0.367312 8 1 0 0.109963 -2.466152 0.157622 9 6 0 1.246518 -0.670587 -0.280285 10 1 0 2.023180 -1.277985 -0.727427 11 6 0 0.094390 1.381592 0.367174 12 1 0 0.114539 2.465956 0.157321 13 6 0 1.247756 0.668234 -0.280365 14 1 0 2.025541 1.274139 -0.727581 15 1 0 0.174033 -1.280422 1.470547 16 1 0 0.176493 1.280307 1.470420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107188 0.000000 3 H 1.104667 1.767722 0.000000 4 C 1.542009 2.172426 2.182806 0.000000 5 H 2.182804 2.886647 2.298527 1.104668 0.000000 6 H 2.172422 2.265590 2.886519 1.107187 1.767721 7 C 1.541880 2.166711 2.174659 2.576511 3.328690 8 H 2.184621 2.425490 2.569040 3.518232 4.235116 9 C 2.494523 2.864448 3.439845 2.878776 3.861305 10 H 3.359829 3.498117 4.276048 3.901829 4.914343 11 C 2.576529 3.309802 3.328841 1.541882 2.174651 12 H 3.518220 4.129913 4.235246 2.184616 2.569118 13 C 2.878730 3.352313 3.861350 2.494563 3.439845 14 H 3.901769 4.244805 4.914373 3.359883 4.276095 15 H 2.182105 3.073983 2.435890 2.951243 3.437737 16 H 2.951382 3.905249 3.438080 2.182102 2.435786 6 7 8 9 10 6 H 0.000000 7 C 3.309923 0.000000 8 H 4.130095 1.104666 0.000000 9 C 3.352551 1.502811 2.169695 0.000000 10 H 4.245093 2.222476 2.419804 1.082623 0.000000 11 C 2.166716 2.763316 3.853478 2.440910 3.462909 12 H 2.425403 3.853472 4.932110 3.363150 4.294506 13 C 2.864629 2.440904 3.363151 1.338821 2.142176 14 H 3.498317 3.462904 4.294509 2.142174 2.552126 15 H 3.905221 1.110923 1.770263 2.141853 2.872358 16 H 3.073956 2.882780 3.970368 2.831238 3.845211 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 C 1.502811 2.169690 0.000000 14 H 2.222472 2.419795 1.082624 0.000000 15 H 2.882724 3.970321 2.831225 3.845210 0.000000 16 H 1.110924 1.770262 2.141842 2.872321 2.560731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537113 4.6108863 2.6477782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651925090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000073 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115119378756E-02 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-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 -0.000330759 -0.000038550 0.000744404 2 1 -0.000185304 0.000036552 0.000150547 3 1 0.000084809 0.000031094 0.000149690 4 6 -0.000330468 0.000039413 0.000743695 5 1 0.000084677 -0.000031116 0.000149546 6 1 -0.000185237 -0.000036233 0.000150396 7 6 -0.000092442 -0.001209115 -0.001582536 8 1 -0.000031307 0.000160786 -0.000395096 9 6 0.000468697 -0.000068592 0.000958693 10 1 0.000090869 0.000069849 0.000268553 11 6 -0.000090411 0.001208846 -0.001582399 12 1 -0.000031606 -0.000160640 -0.000394984 13 6 0.000468634 0.000067795 0.000958676 14 1 0.000090736 -0.000069940 0.000268526 15 1 -0.000005807 -0.000418120 -0.000293903 16 1 -0.000005082 0.000417972 -0.000293809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582536 RMS 0.000516402 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 = 0.045021140 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94876 # 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 -1.243165 -0.769658 -0.104706 2 1 0 -1.467335 -1.129303 -1.127750 3 1 0 -2.060248 -1.145402 0.537365 4 6 0 -1.241767 0.771954 -0.104657 5 1 0 -2.058056 1.149136 0.537583 6 1 0 -1.465469 1.132066 -1.127637 7 6 0 0.090827 -1.390896 0.353866 8 1 0 0.106952 -2.470022 0.115883 9 6 0 1.250554 -0.670425 -0.272566 10 1 0 2.038637 -1.274658 -0.705045 11 6 0 0.093420 1.390765 0.353729 12 1 0 0.111534 2.469825 0.115590 13 6 0 1.251790 0.668066 -0.272645 14 1 0 2.040990 1.270788 -0.705199 15 1 0 0.174675 -1.318464 1.459350 16 1 0 0.177201 1.318339 1.459219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107346 0.000000 3 H 1.105017 1.767601 0.000000 4 C 1.541612 2.170801 2.181366 0.000000 5 H 2.181364 2.883326 2.294539 1.105018 0.000000 6 H 2.170797 2.261370 2.883202 1.107345 1.767600 7 C 1.541351 2.165984 2.172801 2.581467 3.332149 8 H 2.182365 2.412992 2.574689 3.518251 4.238324 9 C 2.501332 2.885971 3.441366 2.884495 3.861870 10 H 3.374264 3.534352 4.284991 3.912817 4.919532 11 C 2.581482 3.313831 3.332289 1.541353 2.172794 12 H 3.518237 4.122189 4.238443 2.182361 2.574766 13 C 2.884451 3.369775 3.861914 2.501368 3.441363 14 H 3.912760 4.271689 4.919562 3.374312 4.285030 15 H 2.181222 3.070027 2.423817 2.970231 3.453084 16 H 2.970359 3.922736 3.453406 2.181219 2.423720 6 7 8 9 10 6 H 0.000000 7 C 3.313948 0.000000 8 H 4.122365 1.105173 0.000000 9 C 3.370000 1.502152 2.167318 0.000000 10 H 4.271963 2.220083 2.415413 1.083149 0.000000 11 C 2.165989 2.781663 3.868130 2.445344 3.465451 12 H 2.412914 3.868123 4.939849 3.362915 4.290492 13 C 2.886141 2.445338 3.362916 1.338492 2.140158 14 H 3.534537 3.465446 4.290494 2.140156 2.545448 15 H 3.922712 1.111022 1.770756 2.139392 2.856725 16 H 3.069999 2.927323 4.020095 2.847165 3.856503 11 12 13 14 15 11 C 0.000000 12 H 1.105174 0.000000 13 C 1.502152 2.167313 0.000000 14 H 2.220079 2.415405 1.083149 0.000000 15 H 2.927271 4.020051 2.847154 3.856504 0.000000 16 H 1.111023 1.770755 2.139381 2.856689 2.636804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416836 4.6071136 2.6283985 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490999824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146045654583E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200037 -0.000050275 0.000507721 2 1 -0.000118054 0.000028846 0.000126663 3 1 0.000074996 0.000024322 0.000090727 4 6 -0.000199720 0.000050659 0.000507305 5 1 0.000074889 -0.000024379 0.000090654 6 1 -0.000118017 -0.000028643 0.000126541 7 6 -0.000050621 -0.000808180 -0.001062267 8 1 -0.000019606 0.000186930 -0.000253167 9 6 0.000290336 -0.000077526 0.000666148 10 1 0.000031763 0.000056929 0.000197018 11 6 -0.000049173 0.000808062 -0.001062204 12 1 -0.000019954 -0.000186842 -0.000253108 13 6 0.000290500 0.000077109 0.000666264 14 1 0.000031665 -0.000056949 0.000197040 15 1 -0.000009737 -0.000290497 -0.000272694 16 1 -0.000009233 0.000290433 -0.000272641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062267 RMS 0.000351462 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 = 0.066013089 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.21007 # 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 -1.245898 -0.769469 -0.098576 2 1 0 -1.486613 -1.127228 -1.118690 3 1 0 -2.055329 -1.143453 0.554684 4 6 0 -1.244498 0.771771 -0.098531 5 1 0 -2.053139 1.147185 0.554888 6 1 0 -1.484738 1.130022 -1.118583 7 6 0 0.089861 -1.399822 0.340345 8 1 0 0.104054 -2.472823 0.073942 9 6 0 1.254400 -0.670263 -0.264759 10 1 0 2.053433 -1.271460 -0.682412 11 6 0 0.092469 1.399690 0.340209 12 1 0 0.108640 2.472626 0.073653 13 6 0 1.255637 0.667899 -0.264837 14 1 0 2.055781 1.267567 -0.682561 15 1 0 0.175239 -1.356803 1.447358 16 1 0 0.177831 1.356673 1.447224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107504 0.000000 3 H 1.105347 1.767451 0.000000 4 C 1.541241 2.169226 2.179959 0.000000 5 H 2.179958 2.880064 2.290639 1.105347 0.000000 6 H 2.169222 2.257251 2.879945 1.107504 1.767450 7 C 1.540860 2.165261 2.171061 2.586299 3.335524 8 H 2.180263 2.400670 2.580944 3.517915 4.241373 9 C 2.507778 2.907089 3.442340 2.889911 3.861963 10 H 3.387985 3.569743 4.292868 3.923271 4.923890 11 C 2.586313 3.317710 3.335658 1.540862 2.171055 12 H 3.517899 4.114056 4.241483 2.180260 2.581020 13 C 2.889870 3.386957 3.862008 2.507812 3.442334 14 H 3.923218 4.298116 4.923923 3.388029 4.292900 15 H 2.180482 3.065787 2.412015 2.989356 3.468736 16 H 2.989479 3.940057 3.469043 2.180479 2.411924 6 7 8 9 10 6 H 0.000000 7 C 3.317822 0.000000 8 H 4.114227 1.105668 0.000000 9 C 3.387170 1.501519 2.165002 0.000000 10 H 4.298374 2.217684 2.411518 1.083662 0.000000 11 C 2.165266 2.799513 3.881673 2.449648 3.467877 12 H 2.400596 3.881665 4.945450 3.362297 4.286261 13 C 2.907249 2.449642 3.362298 1.338163 2.138214 14 H 3.569917 3.467873 4.286263 2.138213 2.539029 15 H 3.940034 1.111133 1.771112 2.137117 2.840918 16 H 3.065758 2.971731 4.068953 2.863277 3.867856 11 12 13 14 15 11 C 0.000000 12 H 1.105669 0.000000 13 C 1.501518 2.164998 0.000000 14 H 2.217680 2.411511 1.083663 0.000000 15 H 2.971680 4.068909 2.863265 3.867856 0.000000 16 H 1.111134 1.771111 2.137107 2.840883 2.713477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296603 4.6038775 2.6098687 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376594849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165853084610E-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=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086788 -0.000060509 0.000298513 2 1 -0.000058728 0.000022352 0.000102884 3 1 0.000063743 0.000018410 0.000039143 4 6 -0.000086550 0.000060636 0.000298325 5 1 0.000063656 -0.000018482 0.000039123 6 1 -0.000058726 -0.000022243 0.000102796 7 6 -0.000014214 -0.000482616 -0.000597322 8 1 -0.000009741 0.000206412 -0.000126946 9 6 0.000134986 -0.000085714 0.000405773 10 1 -0.000016692 0.000045928 0.000130966 11 6 -0.000013310 0.000482554 -0.000597313 12 1 -0.000010119 -0.000206370 -0.000126909 13 6 0.000135185 0.000085551 0.000405863 14 1 -0.000016781 -0.000045887 0.000130997 15 1 -0.000013112 -0.000177253 -0.000252956 16 1 -0.000012808 0.000177230 -0.000252937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597322 RMS 0.000211614 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 = 0.109155523 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47139 # 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 -1.248418 -0.769299 -0.092423 2 1 0 -1.505582 -1.125186 -1.109347 3 1 0 -2.050032 -1.141541 0.571899 4 6 0 -1.247015 0.771606 -0.092380 5 1 0 -2.047842 1.145269 0.572095 6 1 0 -1.503704 1.128012 -1.109242 7 6 0 0.088918 -1.408552 0.326769 8 1 0 0.101279 -2.474574 0.031792 9 6 0 1.258010 -0.670103 -0.256864 10 1 0 2.067511 -1.268360 -0.659627 11 6 0 0.091542 1.408421 0.326633 12 1 0 0.105866 2.474376 0.031504 13 6 0 1.259247 0.667734 -0.256940 14 1 0 2.069855 1.264445 -0.659771 15 1 0 0.175716 -1.395511 1.434543 16 1 0 0.178377 1.395379 1.434405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107666 0.000000 3 H 1.105655 1.767281 0.000000 4 C 1.540906 2.167695 2.178586 0.000000 5 H 2.178585 2.876849 2.286811 1.105656 0.000000 6 H 2.167691 2.253199 2.876732 1.107665 1.767280 7 C 1.540400 2.164522 2.169444 2.591041 3.338852 8 H 2.178319 2.388524 2.587823 3.517243 4.244280 9 C 2.513774 2.927673 3.442709 2.894950 3.861529 10 H 3.400906 3.604128 4.299639 3.933105 4.927360 11 C 2.591054 3.321447 3.338982 1.540403 2.169439 12 H 3.517225 4.105503 4.244383 2.178316 2.587900 13 C 2.894912 3.403740 3.861577 2.513806 3.442700 14 H 3.933056 4.323911 4.927397 3.400948 4.299666 15 H 2.179891 3.061244 2.400543 3.008664 3.484765 16 H 3.008784 3.957227 3.485067 2.179888 2.400456 6 7 8 9 10 6 H 0.000000 7 C 3.321556 0.000000 8 H 4.105674 1.106150 0.000000 9 C 3.403944 1.500903 2.162744 0.000000 10 H 4.324157 2.215279 2.408127 1.084168 0.000000 11 C 2.164527 2.816974 3.894184 2.453850 3.470204 12 H 2.388454 3.894175 4.948952 3.361301 4.281797 13 C 2.927828 2.453844 3.361303 1.337838 2.136330 14 H 3.604298 3.470199 4.281800 2.136329 2.532806 15 H 3.957204 1.111246 1.771335 2.135049 2.824996 16 H 3.061213 3.016105 4.117014 2.879621 3.879343 11 12 13 14 15 11 C 0.000000 12 H 1.106150 0.000000 13 C 1.500903 2.162740 0.000000 14 H 2.215275 2.408121 1.084168 0.000000 15 H 3.016054 4.116968 2.879607 3.879340 0.000000 16 H 1.111247 1.771334 2.135040 2.824961 2.790891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174334 4.6014129 2.5921956 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309369082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175962279948E-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=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 0.000001371 -0.000068615 0.000115834 2 1 -0.000008367 0.000016745 0.000080598 3 1 0.000052067 0.000013375 -0.000005010 4 6 0.000001522 0.000068594 0.000115845 5 1 0.000052017 -0.000013460 -0.000004999 6 1 -0.000008391 -0.000016718 0.000080567 7 6 0.000016235 -0.000211539 -0.000190351 8 1 -0.000001602 0.000219711 -0.000015165 9 6 0.000011143 -0.000092988 0.000175704 10 1 -0.000055068 0.000036487 0.000072242 11 6 0.000016656 0.000211504 -0.000190377 12 1 -0.000002004 -0.000219713 -0.000015138 13 6 0.000011325 0.000093005 0.000175711 14 1 -0.000055148 -0.000036391 0.000072259 15 1 -0.000015940 -0.000075293 -0.000233853 16 1 -0.000015814 0.000075293 -0.000233867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233867 RMS 0.000105571 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 = 0.227956256 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73274 # 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 -1.499794 -0.682287 -0.256279 2 1 0 -1.310548 -1.244579 -1.163139 3 1 0 -2.001551 -1.247966 0.519241 4 6 0 -1.498660 0.684863 -0.256180 5 1 0 -1.999217 1.251278 0.519569 6 1 0 -1.308317 1.247034 -1.162871 7 6 0 0.368881 -1.415387 0.518580 8 1 0 0.242260 -2.484046 0.408782 9 6 0 1.231241 -0.712526 -0.278540 10 1 0 1.813294 -1.221949 -1.046518 11 6 0 0.371738 1.414913 0.518468 12 1 0 0.247012 2.483756 0.408406 13 6 0 1.232610 0.710236 -0.278632 14 1 0 1.815612 1.218418 -1.046721 15 1 0 0.023224 -1.036323 1.475666 16 1 0 0.025237 1.036619 1.475546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083689 0.000000 3 H 1.083137 1.818763 0.000000 4 C 1.367150 2.140259 2.142429 0.000000 5 H 2.142437 3.087892 2.499245 1.083129 0.000000 6 H 2.140292 2.491614 3.087896 1.083677 1.818781 7 C 2.151694 2.382822 2.376337 2.915307 3.566369 8 H 2.592951 2.533462 2.564134 3.676270 4.357652 9 C 2.731293 2.743408 3.372550 3.066848 3.863853 10 H 3.448516 3.126100 4.123751 3.902513 4.806737 11 C 2.915666 3.568023 3.566990 2.152078 2.376595 12 H 3.676542 4.335462 4.358218 2.593272 2.564547 13 C 3.066863 3.327358 3.864059 2.731480 3.372619 14 H 3.902485 3.981556 4.806872 3.448773 4.123986 15 H 2.333358 2.964053 2.249279 2.877134 3.199610 16 H 2.877425 3.735083 3.200268 2.333424 2.249085 6 7 8 9 10 6 H 0.000000 7 C 3.567739 0.000000 8 H 4.335359 1.081721 0.000000 9 C 3.327352 1.368605 2.142143 0.000000 10 H 3.981692 2.138523 2.485746 1.089995 0.000000 11 C 2.382786 2.830301 3.902649 2.428984 3.388260 12 H 2.533267 3.902603 4.967804 3.414208 4.278118 13 C 2.743418 2.428961 3.414201 1.422762 2.158746 14 H 3.126219 3.388234 4.278102 2.158734 2.440368 15 H 3.734782 1.085901 1.811662 2.154388 3.098422 16 H 2.963762 2.654469 3.685127 2.755135 3.828718 11 12 13 14 15 11 C 0.000000 12 H 1.081710 0.000000 13 C 1.368590 2.142148 0.000000 14 H 2.138504 2.485756 1.090000 0.000000 15 H 2.654476 3.685116 2.755113 3.828700 0.000000 16 H 1.085894 1.811678 2.154395 3.098438 2.072943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3832392 3.8276681 2.4374494 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258345863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000874 -0.000001 -0.002920 Rot= 0.999999 0.000001 0.001452 0.000000 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111879242316 A.U. after 17 cycles NFock= 16 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=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 -0.010453291 0.002404600 -0.004165135 2 1 0.000369224 -0.000024198 0.000291452 3 1 0.000458171 -0.000022928 0.000063781 4 6 -0.010437957 -0.002381639 -0.004153322 5 1 0.000455358 0.000022142 0.000059785 6 1 0.000362242 0.000021671 0.000288479 7 6 0.010084543 -0.003820392 0.003828399 8 1 0.000415033 -0.000210188 0.000276994 9 6 -0.000148112 -0.002578400 0.000620679 10 1 -0.000232999 0.000163641 -0.000293361 11 6 0.010073095 0.003788711 0.003816019 12 1 0.000420874 0.000211395 0.000281378 13 6 -0.000136756 0.002585135 0.000621069 14 1 -0.000233138 -0.000163064 -0.000293095 15 1 -0.000500393 0.000068137 -0.000622238 16 1 -0.000495896 -0.000064623 -0.000620884 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453291 RMS 0.003362848 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 = 0.000024429 at pt 24 Maximum DWI gradient std dev = 0.033972537 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 -1.517123 -0.677240 -0.263157 2 1 0 -1.303790 -1.246670 -1.159940 3 1 0 -1.994941 -1.250057 0.521887 4 6 0 -1.515971 0.679856 -0.263047 5 1 0 -1.992641 1.253368 0.522176 6 1 0 -1.301630 1.249090 -1.159705 7 6 0 0.386043 -1.421481 0.524317 8 1 0 0.251555 -2.488797 0.414458 9 6 0 1.230674 -0.717177 -0.277162 10 1 0 1.809513 -1.219360 -1.052537 11 6 0 0.388882 1.420959 0.524187 12 1 0 0.256375 2.488498 0.414133 13 6 0 1.232060 0.714895 -0.277255 14 1 0 1.811833 1.215843 -1.052735 15 1 0 0.012971 -1.034278 1.467386 16 1 0 0.015024 1.034605 1.467285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083504 0.000000 3 H 1.082924 1.818308 0.000000 4 C 1.357097 2.135636 2.137779 0.000000 5 H 2.137782 3.090991 2.503427 1.082915 0.000000 6 H 2.135645 2.495761 3.090981 1.083496 1.818306 7 C 2.189988 2.392241 2.387149 2.941635 3.579520 8 H 2.620901 2.537855 2.567638 3.691006 4.364839 9 C 2.748123 2.735538 3.365566 3.081552 3.861573 10 H 3.461722 3.115274 4.117478 3.910135 4.801091 11 C 2.941973 3.580177 3.580076 2.190305 2.387413 12 H 3.691329 4.343190 4.365413 2.621253 2.568129 13 C 3.081598 3.325268 3.861762 2.748291 3.365670 14 H 3.910133 3.972728 4.801211 3.461960 4.117739 15 H 2.337400 2.946492 2.229852 2.875815 3.185784 16 H 2.876163 3.720994 3.186443 2.337486 2.229755 6 7 8 9 10 6 H 0.000000 7 C 3.579961 0.000000 8 H 4.343060 1.081351 0.000000 9 C 3.325305 1.360814 2.139077 0.000000 10 H 3.972901 2.133914 2.488128 1.090160 0.000000 11 C 2.392250 2.842442 3.913706 2.433599 3.387556 12 H 2.537810 3.913680 4.977297 3.421038 4.279202 13 C 2.735629 2.433591 3.421038 1.432073 2.162373 14 H 3.115478 3.387543 4.279192 2.162365 2.435204 15 H 3.720692 1.085582 1.811410 2.151001 3.100296 16 H 2.946295 2.656916 3.684936 2.754930 3.827539 11 12 13 14 15 11 C 0.000000 12 H 1.081345 0.000000 13 C 1.360804 2.139076 0.000000 14 H 2.133904 2.488132 1.090163 0.000000 15 H 2.656901 3.684906 2.754915 3.827526 0.000000 16 H 1.085574 1.811403 2.151002 3.100301 2.068884 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605056 3.7814963 2.4150563 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7316197796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000351 0.000000 -0.000118 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109546036996 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016024692 0.003398571 -0.006364777 2 1 0.000379267 -0.000084714 0.000286378 3 1 0.000435486 -0.000088284 0.000080008 4 6 -0.016019344 -0.003365934 -0.006359594 5 1 0.000434593 0.000088050 0.000079727 6 1 0.000379280 0.000084422 0.000285379 7 6 0.015320533 -0.005899478 0.005793389 8 1 0.000831576 -0.000402937 0.000505475 9 6 -0.000037976 -0.003473366 0.000854596 10 1 -0.000276733 0.000219140 -0.000430431 11 6 0.015317863 0.005866017 0.005784259 12 1 0.000833045 0.000401557 0.000506211 13 6 -0.000030304 0.003474754 0.000853702 14 1 -0.000276925 -0.000218358 -0.000430141 15 1 -0.000632743 0.000052062 -0.000722418 16 1 -0.000632925 -0.000051503 -0.000721761 ------------------------------------------------------------------- Cartesian Forces: Max 0.016024692 RMS 0.005111255 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 = 0.000017234 at pt 45 Maximum DWI gradient std dev = 0.020793875 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52229 # 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 -1.534847 -0.673391 -0.270179 2 1 0 -1.299782 -1.248458 -1.157683 3 1 0 -1.991103 -1.251868 0.523250 4 6 0 -1.533692 0.676044 -0.270064 5 1 0 -1.988808 1.255174 0.523533 6 1 0 -1.297618 1.250872 -1.157449 7 6 0 0.403005 -1.427980 0.530555 8 1 0 0.263821 -2.494432 0.421540 9 6 0 1.230654 -0.720960 -0.276195 10 1 0 1.806501 -1.216784 -1.058135 11 6 0 0.405842 1.427422 0.530417 12 1 0 0.268658 2.494110 0.421221 13 6 0 1.232047 0.718679 -0.276289 14 1 0 1.808818 1.213275 -1.058328 15 1 0 0.005129 -1.033624 1.460122 16 1 0 0.007180 1.033961 1.460020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083338 0.000000 3 H 1.082744 1.817546 0.000000 4 C 1.349435 2.132202 2.134342 0.000000 5 H 2.134344 3.093448 2.507043 1.082737 0.000000 6 H 2.132208 2.499330 3.093441 1.083333 1.817543 7 C 2.228418 2.404550 2.400588 2.969629 3.594459 8 H 2.651390 2.547793 2.576624 3.709620 4.375418 9 C 2.765917 2.731004 3.361651 3.097299 3.861296 10 H 3.475738 3.108039 4.113855 3.919277 4.797564 11 C 2.969957 3.594325 3.594996 2.228706 2.400847 12 H 3.709950 4.354280 4.375989 2.651736 2.577126 13 C 3.097354 3.325153 3.861479 2.766074 3.361763 14 H 3.919284 3.966534 4.797679 3.475967 4.114123 15 H 2.344191 2.932891 2.215920 2.878276 3.176725 16 H 2.878626 3.710789 3.177371 2.344266 2.215832 6 7 8 9 10 6 H 0.000000 7 C 3.594123 0.000000 8 H 4.354146 1.081006 0.000000 9 C 3.325190 1.354890 2.137007 0.000000 10 H 3.966704 2.130338 2.490317 1.090353 0.000000 11 C 2.404545 2.855404 3.925935 2.438541 3.387796 12 H 2.547756 3.925913 4.988544 3.427609 4.280676 13 C 2.731095 2.438535 3.427610 1.439640 2.165016 14 H 3.108244 3.387785 4.280667 2.165010 2.430059 15 H 3.710491 1.085319 1.810949 2.148131 3.101629 16 H 2.932694 2.661154 3.686986 2.755191 3.826815 11 12 13 14 15 11 C 0.000000 12 H 1.081003 0.000000 13 C 1.354882 2.137006 0.000000 14 H 2.130331 2.490321 1.090356 0.000000 15 H 2.661141 3.686959 2.755180 3.826805 0.000000 16 H 1.085314 1.810942 2.148132 3.101634 2.067586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3351539 3.7318549 2.3908719 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4980735889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106583050799 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018585800 0.002864625 -0.007357271 2 1 0.000178590 -0.000094503 0.000199802 3 1 0.000205350 -0.000099268 -0.000001880 4 6 -0.018580260 -0.002826767 -0.007352283 5 1 0.000204808 0.000099127 -0.000002255 6 1 0.000179014 0.000094263 0.000199812 7 6 0.017286148 -0.007017567 0.006930688 8 1 0.001224950 -0.000539807 0.000697638 9 6 0.000418806 -0.003233171 0.000645479 10 1 -0.000229528 0.000234645 -0.000448282 11 6 0.017285926 0.006981004 0.006921989 12 1 0.001226300 0.000537543 0.000698047 13 6 0.000424955 0.003233316 0.000644745 14 1 -0.000229795 -0.000234002 -0.000447950 15 1 -0.000504714 -0.000055193 -0.000664096 16 1 -0.000504753 0.000055758 -0.000664182 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585800 RMS 0.005837234 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 = 0.000010757 at pt 45 Maximum DWI gradient std dev = 0.011162199 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78346 # 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 -1.552845 -0.670636 -0.277285 2 1 0 -1.298824 -1.249957 -1.156534 3 1 0 -1.990435 -1.253399 0.523218 4 6 0 -1.551685 0.673325 -0.277165 5 1 0 -1.988144 1.256706 0.523497 6 1 0 -1.296652 1.252370 -1.156299 7 6 0 0.419702 -1.434737 0.537157 8 1 0 0.279310 -2.500894 0.430026 9 6 0 1.231119 -0.723956 -0.275578 10 1 0 1.804397 -1.214292 -1.063143 11 6 0 0.422540 1.434144 0.537011 12 1 0 0.284161 2.500544 0.429711 13 6 0 1.232518 0.721675 -0.275673 14 1 0 1.806711 1.210789 -1.063332 15 1 0 -0.000006 -1.034495 1.454204 16 1 0 0.002044 1.034839 1.454100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083152 0.000000 3 H 1.082544 1.816564 0.000000 4 C 1.343962 2.129845 2.131990 0.000000 5 H 2.131991 3.095323 2.510106 1.082539 0.000000 6 H 2.129848 2.502328 3.095317 1.083148 1.816560 7 C 2.266739 2.419931 2.416990 2.998902 3.611340 8 H 2.684571 2.563694 2.591654 3.732068 4.389720 9 C 2.784475 2.730086 3.361071 3.113903 3.863314 10 H 3.490588 3.104830 4.113249 3.929903 4.796522 11 C 2.999221 3.610483 3.611860 2.267001 2.417244 12 H 3.732401 4.369012 4.390287 2.684908 2.592161 13 C 3.113965 3.327302 3.863492 2.784622 3.361189 14 H 3.929917 3.963370 4.796633 3.490809 4.113522 15 H 2.354093 2.923919 2.208271 2.884787 3.173092 16 H 2.885138 3.705126 3.173728 2.354155 2.208189 6 7 8 9 10 6 H 0.000000 7 C 3.610293 0.000000 8 H 4.368876 1.080684 0.000000 9 C 3.327336 1.350610 2.135726 0.000000 10 H 3.963535 2.127660 2.492145 1.090566 0.000000 11 C 2.419910 2.868883 3.939097 2.443664 3.388840 12 H 2.563657 3.939080 5.001440 3.433884 4.282492 13 C 2.730172 2.443660 3.433885 1.445631 2.166823 14 H 3.105034 3.388830 4.282484 2.166818 2.425083 15 H 3.704830 1.085045 1.810326 2.145751 3.102455 16 H 2.923716 2.667214 3.691478 2.756042 3.826693 11 12 13 14 15 11 C 0.000000 12 H 1.080681 0.000000 13 C 1.350604 2.135725 0.000000 14 H 2.127655 2.492148 1.090568 0.000000 15 H 2.667202 3.691455 2.756033 3.826685 0.000000 16 H 1.085041 1.810319 2.145752 3.102458 2.069335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078135 3.6793413 2.3652173 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2278264394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103400754859 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-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 -0.019263782 0.002108697 -0.007596496 2 1 -0.000078179 -0.000087115 0.000088110 3 1 -0.000077513 -0.000093381 -0.000105247 4 6 -0.019258237 -0.002069972 -0.007591868 5 1 -0.000077897 0.000093708 -0.000105442 6 1 -0.000077502 0.000087441 0.000088290 7 6 0.017517303 -0.007302348 0.007300723 8 1 0.001537495 -0.000616871 0.000828178 9 6 0.000807021 -0.002655767 0.000423164 10 1 -0.000154896 0.000227850 -0.000407998 11 6 0.017518878 0.007266047 0.007292578 12 1 0.001538728 0.000613985 0.000828324 13 6 0.000811428 0.002654898 0.000422552 14 1 -0.000155179 -0.000227369 -0.000407669 15 1 -0.000293836 -0.000180312 -0.000528507 16 1 -0.000293831 0.000180508 -0.000528693 ------------------------------------------------------------------- Cartesian Forces: Max 0.019263782 RMS 0.005979866 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 = 0.000006170 at pt 34 Maximum DWI gradient std dev = 0.007659926 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04465 # 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 -1.570958 -0.668671 -0.284406 2 1 0 -1.300740 -1.251203 -1.156447 3 1 0 -1.992765 -1.254692 0.521897 4 6 0 -1.569793 0.671396 -0.284282 5 1 0 -1.990477 1.258005 0.522174 6 1 0 -1.298560 1.253622 -1.156209 7 6 0 0.436124 -1.441530 0.543924 8 1 0 0.297803 -2.507956 0.439671 9 6 0 1.231935 -0.726317 -0.275181 10 1 0 1.803120 -1.211899 -1.067522 11 6 0 0.438964 1.440903 0.543770 12 1 0 0.302668 2.507572 0.439357 13 6 0 1.233338 0.724035 -0.275276 14 1 0 1.805432 1.208400 -1.067708 15 1 0 -0.002626 -1.036805 1.449687 16 1 0 -0.000575 1.037150 1.449581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082966 0.000000 3 H 1.082342 1.815419 0.000000 4 C 1.340068 2.128250 2.130410 0.000000 5 H 2.130410 3.096712 2.512698 1.082338 0.000000 6 H 2.128251 2.504826 3.096708 1.082964 1.815416 7 C 2.304738 2.438069 2.436164 3.028875 3.629925 8 H 2.720207 2.585027 2.612305 3.757700 4.407436 9 C 2.803501 2.732505 3.363511 3.131033 3.867460 10 H 3.506104 3.105383 4.115437 3.941676 4.797805 11 C 3.029186 3.628325 3.630429 2.304976 2.436411 12 H 3.758035 4.387014 4.407998 2.720533 2.612812 13 C 3.131100 3.331603 3.867633 2.803640 3.363634 14 H 3.941695 3.963057 4.797912 3.506319 4.115714 15 H 2.366911 2.919418 2.206564 2.894929 3.174584 16 H 2.895278 3.703831 3.175210 2.366961 2.206484 6 7 8 9 10 6 H 0.000000 7 C 3.628144 0.000000 8 H 4.386876 1.080400 0.000000 9 C 3.331633 1.347508 2.134913 0.000000 10 H 3.963216 2.125598 2.493467 1.090801 0.000000 11 C 2.438031 2.882435 3.952753 2.448740 3.390360 12 H 2.584986 3.952740 5.015530 3.439787 4.284449 13 C 2.732584 2.448737 3.439788 1.450352 2.167981 14 H 3.105583 3.390353 4.284441 2.167977 2.420299 15 H 3.703538 1.084763 1.809607 2.143761 3.102856 16 H 2.919207 2.674841 3.698205 2.757480 3.827184 11 12 13 14 15 11 C 0.000000 12 H 1.080398 0.000000 13 C 1.347504 2.134912 0.000000 14 H 2.125595 2.493470 1.090802 0.000000 15 H 2.674832 3.698185 2.757473 3.827178 0.000000 16 H 1.084760 1.809599 2.143761 3.102858 2.073955 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2796723 3.6250422 2.3386869 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9309026095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100220699604 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-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 -0.018874269 0.001466863 -0.007406573 2 1 -0.000309918 -0.000073923 -0.000014635 3 1 -0.000330986 -0.000081544 -0.000196655 4 6 -0.018869044 -0.001429272 -0.007402503 5 1 -0.000331257 0.000082291 -0.000196737 6 1 -0.000309196 0.000074702 -0.000014368 7 6 0.016865524 -0.007057624 0.007170955 8 1 0.001749963 -0.000640452 0.000895938 9 6 0.001063731 -0.002059177 0.000276413 10 1 -0.000082248 0.000211567 -0.000345751 11 6 0.016868099 0.007023164 0.007163657 12 1 0.001751085 0.000637141 0.000895917 13 6 0.001066691 0.002057644 0.000275901 14 1 -0.000082521 -0.000211243 -0.000345448 15 1 -0.000087893 -0.000288704 -0.000377932 16 1 -0.000087759 0.000288566 -0.000378180 ------------------------------------------------------------------- Cartesian Forces: Max 0.018874269 RMS 0.005805441 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= -0.0001514819 Current lowest Hessian eigenvalue = 0.0000210056 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005493193 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30588 # 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 -1.589094 -0.667255 -0.291496 2 1 0 -1.305189 -1.252237 -1.157310 3 1 0 -1.997768 -1.255788 0.519463 4 6 0 -1.587925 0.670016 -0.291369 5 1 0 -1.995482 1.259111 0.519739 6 1 0 -1.303001 1.254667 -1.157069 7 6 0 0.452282 -1.448207 0.550716 8 1 0 0.318937 -2.515385 0.450188 9 6 0 1.233010 -0.728178 -0.274903 10 1 0 1.802559 -1.209598 -1.071296 11 6 0 0.455125 1.447547 0.550556 12 1 0 0.323813 2.514961 0.449872 13 6 0 1.234415 0.725894 -0.274998 14 1 0 1.804868 1.206102 -1.071479 15 1 0 -0.003057 -1.040383 1.446500 16 1 0 -0.001004 1.040725 1.446391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082792 0.000000 3 H 1.082146 1.814179 0.000000 4 C 1.337272 2.127170 2.129353 0.000000 5 H 2.129353 3.097720 2.514901 1.082142 0.000000 6 H 2.127170 2.506905 3.097716 1.082790 1.814176 7 C 2.342311 2.458549 2.457793 3.059153 3.649942 8 H 2.757945 2.611011 2.637898 3.785870 4.428114 9 C 2.822810 2.737834 3.368578 3.148474 3.873491 10 H 3.522149 3.109231 4.120089 3.954316 4.801150 11 C 3.059455 3.647512 3.650434 2.342529 2.458034 12 H 3.786204 4.407773 4.428672 2.758261 2.638403 13 C 3.148545 3.337823 3.873660 2.822940 3.368704 14 H 3.954341 3.965256 4.801254 3.522357 4.120369 15 H 2.382303 2.918948 2.210129 2.908171 3.180616 16 H 2.908518 3.706458 3.181232 2.382341 2.210050 6 7 8 9 10 6 H 0.000000 7 C 3.647338 0.000000 8 H 4.407635 1.080165 0.000000 9 C 3.337850 1.345223 2.134338 0.000000 10 H 3.965408 2.123937 2.494220 1.091052 0.000000 11 C 2.458493 2.895755 3.966541 2.453623 3.392109 12 H 2.610962 3.966531 5.030348 3.445270 4.286371 13 C 2.737905 2.453620 3.445270 1.454072 2.168642 14 H 3.109426 3.392102 4.286365 2.168638 2.415701 15 H 3.706167 1.084473 1.808853 2.142092 3.102931 16 H 2.918727 2.683744 3.706845 2.759467 3.828256 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 C 1.345220 2.134337 0.000000 14 H 2.123935 2.494222 1.091053 0.000000 15 H 2.683736 3.706829 2.759461 3.828250 0.000000 16 H 1.084471 1.808847 2.142092 3.102932 2.081109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2515981 3.5697826 2.3117188 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6158787426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971604139110E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.71D-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 -0.017913388 0.001003268 -0.006986270 2 1 -0.000484671 -0.000060085 -0.000095136 3 1 -0.000524420 -0.000068793 -0.000262814 4 6 -0.017908807 -0.000967870 -0.006982834 5 1 -0.000524612 0.000069859 -0.000262824 6 1 -0.000483985 0.000061189 -0.000094839 7 6 0.015789003 -0.006519412 0.006754407 8 1 0.001863214 -0.000622672 0.000909738 9 6 0.001210163 -0.001551572 0.000205660 10 1 -0.000023030 0.000192186 -0.000281415 11 6 0.015792076 0.006487535 0.006748074 12 1 0.001864203 0.000619127 0.000909613 13 6 0.001212036 0.001549633 0.000205215 14 1 -0.000023284 -0.000191995 -0.000281148 15 1 0.000077624 -0.000366731 -0.000242574 16 1 0.000077880 0.000366333 -0.000242853 ------------------------------------------------------------------- Cartesian Forces: Max 0.017913388 RMS 0.005466911 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 = 0.004119330 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56713 # 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 -1.607210 -0.666214 -0.298531 2 1 0 -1.311764 -1.253096 -1.158982 3 1 0 -2.005068 -1.256724 0.516114 4 6 0 -1.606037 0.669011 -0.298400 5 1 0 -2.002784 1.260061 0.516390 6 1 0 -1.309567 1.255541 -1.158738 7 6 0 0.468202 -1.454670 0.557452 8 1 0 0.342267 -2.522963 0.461291 9 6 0 1.234287 -0.729648 -0.274674 10 1 0 1.802595 -1.207378 -1.074530 11 6 0 0.471048 1.453978 0.557285 12 1 0 0.347156 2.522495 0.460973 13 6 0 1.235694 0.727362 -0.274770 14 1 0 1.804900 1.203884 -1.074709 15 1 0 -0.001664 -1.045021 1.444498 16 1 0 0.000392 1.045358 1.444385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082634 0.000000 3 H 1.081961 1.812908 0.000000 4 C 1.335225 2.126427 2.128641 0.000000 5 H 2.128641 3.098442 2.516786 1.081958 0.000000 6 H 2.126426 2.508637 3.098439 1.082632 1.812905 7 C 2.379433 2.480939 2.481523 3.089493 3.671134 8 H 2.797375 2.640770 2.667649 3.815982 4.451244 9 C 2.842305 2.745610 3.375882 3.166109 3.881154 10 H 3.538616 3.115839 4.126849 3.967617 4.806266 11 C 3.089788 3.667730 3.671614 2.379633 2.481758 12 H 3.816314 4.430728 4.451796 2.797680 2.668151 13 C 3.166184 3.345682 3.881318 2.842428 3.376010 14 H 3.967646 3.969565 4.806367 3.538818 4.127132 15 H 2.399880 2.921946 2.218184 2.923972 3.190497 16 H 2.924316 3.712434 3.191103 2.399907 2.218105 6 7 8 9 10 6 H 0.000000 7 C 3.667562 0.000000 8 H 4.430591 1.079980 0.000000 9 C 3.345704 1.343494 2.133851 0.000000 10 H 3.969711 2.122528 2.494407 1.091316 0.000000 11 C 2.480867 2.908650 3.980183 2.458234 3.393914 12 H 2.640713 3.980176 5.045460 3.450306 4.288126 13 C 2.745674 2.458231 3.450306 1.457011 2.168920 14 H 3.116029 3.393909 4.288120 2.168917 2.411263 15 H 3.712147 1.084176 1.808120 2.140698 3.102775 16 H 2.921715 2.693629 3.717025 2.761939 3.829842 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 C 1.343492 2.133851 0.000000 14 H 2.122526 2.494409 1.091317 0.000000 15 H 2.693622 3.717010 2.761934 3.829837 0.000000 16 H 1.084174 1.808114 2.140697 3.102776 2.090381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2241693 3.5141366 2.2846081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2894155872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942819731915E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-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 -0.016672262 0.000686256 -0.006453601 2 1 -0.000598600 -0.000047482 -0.000151212 3 1 -0.000654963 -0.000056806 -0.000302668 4 6 -0.016668484 -0.000653540 -0.006450785 5 1 -0.000655105 0.000058083 -0.000302638 6 1 -0.000597987 0.000048784 -0.000150914 7 6 0.014528552 -0.005847634 0.006197847 8 1 0.001889554 -0.000576450 0.000882507 9 6 0.001286011 -0.001150396 0.000186096 10 1 0.000020408 0.000172551 -0.000224205 11 6 0.014531797 0.005818614 0.006192480 12 1 0.001890396 0.000572843 0.000882321 13 6 0.001287114 0.001148216 0.000185698 14 1 0.000020171 -0.000172465 -0.000223981 15 1 0.000196523 -0.000412826 -0.000133329 16 1 0.000196876 0.000412251 -0.000133616 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672262 RMS 0.005051479 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 = 0.003252592 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82840 # 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 -1.625301 -0.665430 -0.305497 2 1 0 -1.320075 -1.253809 -1.161325 3 1 0 -2.014313 -1.257524 0.512038 4 6 0 -1.624124 0.668262 -0.305364 5 1 0 -2.012031 1.260879 0.512314 6 1 0 -1.317870 1.256272 -1.161076 7 6 0 0.483914 -1.460867 0.564086 8 1 0 0.367332 -2.530503 0.472727 9 6 0 1.235744 -0.730813 -0.274446 10 1 0 1.803113 -1.205226 -1.077308 11 6 0 0.486763 1.460144 0.563914 12 1 0 0.372231 2.529987 0.472407 13 6 0 1.237152 0.728524 -0.274542 14 1 0 1.805415 1.201733 -1.077484 15 1 0 0.001226 -1.050506 1.443519 16 1 0 0.003287 1.050836 1.443402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082493 0.000000 3 H 1.081790 1.811663 0.000000 4 C 1.333693 2.125905 2.128156 0.000000 5 H 2.128155 3.098955 2.518404 1.081787 0.000000 6 H 2.125904 2.510081 3.098954 1.082493 1.811661 7 C 2.416129 2.504853 2.507029 3.119769 3.693280 8 H 2.838083 2.673465 2.700788 3.847521 4.476328 9 C 2.861960 2.755411 3.385093 3.183899 3.890227 10 H 3.555431 3.124695 4.135396 3.981433 4.812889 11 C 3.120057 3.688719 3.693751 2.416312 2.507258 12 H 3.847852 4.455344 4.476875 2.838376 2.701284 13 C 3.183976 3.354912 3.890388 2.862076 3.385223 14 H 3.981466 3.975600 4.812987 3.555629 4.135680 15 H 2.419283 2.927862 2.230002 2.941856 3.203568 16 H 2.942196 3.721192 3.204165 2.419300 2.229921 6 7 8 9 10 6 H 0.000000 7 C 3.688557 0.000000 8 H 4.455208 1.079842 0.000000 9 C 3.354931 1.342149 2.133376 0.000000 10 H 3.975742 2.121276 2.494080 1.091588 0.000000 11 C 2.504767 2.921012 3.993475 2.462541 3.395671 12 H 2.673399 3.993469 5.060493 3.454889 4.289622 13 C 2.755466 2.462539 3.454889 1.459338 2.168902 14 H 3.124879 3.395667 4.289618 2.168900 2.406960 15 H 3.720907 1.083875 1.807446 2.139542 3.102467 16 H 2.927622 2.704228 3.728368 2.764819 3.831862 11 12 13 14 15 11 C 0.000000 12 H 1.079841 0.000000 13 C 1.342147 2.133375 0.000000 14 H 2.121275 2.494081 1.091588 0.000000 15 H 2.704221 3.728356 2.764814 3.831858 0.000000 16 H 1.083873 1.807440 2.139542 3.102467 2.101343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977381 3.4584660 2.2575346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9562637652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000444 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916165973229E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015317812 0.000472290 -0.005877032 2 1 -0.000660311 -0.000036659 -0.000185671 3 1 -0.000731576 -0.000045971 -0.000320532 4 6 -0.015314847 -0.000442418 -0.005874771 5 1 -0.000731691 0.000047365 -0.000320485 6 1 -0.000659788 0.000038057 -0.000185387 7 6 0.013212175 -0.005138084 0.005590064 8 1 0.001845862 -0.000513176 0.000827111 9 6 0.001322860 -0.000844462 0.000195127 10 1 0.000049572 0.000153720 -0.000177130 11 6 0.013215392 0.005111946 0.005585590 12 1 0.001846552 0.000509651 0.000826893 13 6 0.001323443 0.000842141 0.000194760 14 1 0.000049350 -0.000153714 -0.000176946 15 1 0.000275201 -0.000430867 -0.000050657 16 1 0.000275617 0.000430183 -0.000050934 ------------------------------------------------------------------- Cartesian Forces: Max 0.015317812 RMS 0.004608444 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727351 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08968 # 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 -1.643381 -0.664827 -0.312393 2 1 0 -1.329789 -1.254400 -1.164209 3 1 0 -2.025210 -1.258206 0.507388 4 6 0 -1.642201 0.667694 -0.312257 5 1 0 -2.022929 1.261581 0.507665 6 1 0 -1.327576 1.256884 -1.163957 7 6 0 0.499448 -1.466768 0.570600 8 1 0 0.393677 -2.537851 0.484284 9 6 0 1.237381 -0.731738 -0.274189 10 1 0 1.804015 -1.203134 -1.079717 11 6 0 0.502302 1.466014 0.570423 12 1 0 0.398586 2.537285 0.483961 13 6 0 1.238789 0.729446 -0.274285 14 1 0 1.806315 1.199640 -1.079891 15 1 0 0.005360 -1.056634 1.443412 16 1 0 0.007428 1.056953 1.443291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082371 0.000000 3 H 1.081635 1.810487 0.000000 4 C 1.332521 2.125528 2.127817 0.000000 5 H 2.127816 3.099318 2.519788 1.081632 0.000000 6 H 2.125527 2.511285 3.099317 1.082371 1.810486 7 C 2.452448 2.529974 2.534046 3.149925 3.716213 8 H 2.879673 2.708340 2.736610 3.880051 4.502912 9 C 2.881792 2.766888 3.395957 3.201851 3.900543 10 H 3.572549 3.135362 4.145468 3.995673 4.820800 11 C 3.150207 3.710278 3.716674 2.452617 2.534269 12 H 3.880377 4.481141 4.503452 2.879956 2.737100 13 C 3.201929 3.365294 3.900700 2.881902 3.396088 14 H 3.995709 3.983035 4.820896 3.572742 4.145754 15 H 2.440227 2.936225 2.244991 2.961442 3.219270 16 H 2.961777 3.732233 3.219859 2.440235 2.244909 6 7 8 9 10 6 H 0.000000 7 C 3.710120 0.000000 8 H 4.481007 1.079748 0.000000 9 C 3.365310 1.341075 2.132876 0.000000 10 H 3.983171 2.120129 2.493316 1.091864 0.000000 11 C 2.529874 2.932784 4.006264 2.466541 3.397319 12 H 2.708264 4.006260 5.075138 3.459028 4.290811 13 C 2.766936 2.466539 3.459028 1.461185 2.168656 14 H 3.135541 3.397316 4.290807 2.168655 2.402775 15 H 3.731951 1.083574 1.806853 2.138594 3.102065 16 H 2.935976 2.715298 3.740521 2.768020 3.834227 11 12 13 14 15 11 C 0.000000 12 H 1.079747 0.000000 13 C 1.341073 2.132876 0.000000 14 H 2.120128 2.493317 1.091865 0.000000 15 H 2.715293 3.740511 2.768016 3.834223 0.000000 16 H 1.083573 1.806849 2.138593 3.102065 2.113588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725083 3.4029788 2.2305981 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6196529862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891775052565E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=8.08D-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=2.36D-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 -0.013944371 0.000327186 -0.005295667 2 1 -0.000681897 -0.000027684 -0.000202932 3 1 -0.000766365 -0.000036363 -0.000322005 4 6 -0.013942151 -0.000300150 -0.005293878 5 1 -0.000766468 0.000037803 -0.000321953 6 1 -0.000681466 0.000029101 -0.000202675 7 6 0.011908218 -0.004443090 0.004980571 8 1 0.001749530 -0.000441877 0.000754396 9 6 0.001340867 -0.000616022 0.000217430 10 1 0.000067231 0.000135969 -0.000140114 11 6 0.011911264 0.004419735 0.004976885 12 1 0.001750074 0.000438535 0.000754172 13 6 0.001341108 0.000613614 0.000217092 14 1 0.000067024 -0.000136019 -0.000139970 15 1 0.000323476 -0.000426444 0.000009453 16 1 0.000323926 0.000425704 0.000009194 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944371 RMS 0.004165288 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 = 0.002442428 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35097 # 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 -1.661479 -0.664353 -0.319220 2 1 0 -1.340638 -1.254890 -1.167528 3 1 0 -2.037530 -1.258781 0.502286 4 6 0 -1.660296 0.667255 -0.319082 5 1 0 -2.035252 1.262179 0.502564 6 1 0 -1.338419 1.257397 -1.167272 7 6 0 0.514831 -1.472358 0.576986 8 1 0 0.420871 -2.544882 0.495787 9 6 0 1.239215 -0.732474 -0.273881 10 1 0 1.805222 -1.201097 -1.081842 11 6 0 0.517688 1.471574 0.576805 12 1 0 0.425789 2.544265 0.495459 13 6 0 1.240623 0.730179 -0.273978 14 1 0 1.807518 1.197602 -1.082013 15 1 0 0.010568 -1.063213 1.444057 16 1 0 0.012643 1.063521 1.443933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082266 0.000000 3 H 1.081496 1.809407 0.000000 4 C 1.331608 2.125249 2.127572 0.000000 5 H 2.127571 3.099570 2.520961 1.081494 0.000000 6 H 2.125248 2.512288 3.099569 1.082266 1.809406 7 C 2.488449 2.556049 2.562371 3.179946 3.739806 8 H 2.921782 2.744742 2.774498 3.913195 4.530596 9 C 2.901847 2.779778 3.408298 3.220007 3.911986 10 H 3.589944 3.147486 4.156866 4.010282 4.829835 11 C 3.180222 3.732248 3.740258 2.488606 2.562589 12 H 3.913517 4.507701 4.531131 2.922053 2.774980 13 C 3.220087 3.376661 3.912140 2.901953 3.408430 14 H 4.010320 3.991606 4.829929 3.590135 4.157154 15 H 2.462514 2.946671 2.262717 2.982443 3.237164 16 H 2.982773 3.745147 3.237745 2.462514 2.262634 6 7 8 9 10 6 H 0.000000 7 C 3.732095 0.000000 8 H 4.507571 1.079690 0.000000 9 C 3.376674 1.340200 2.132346 0.000000 10 H 3.991738 2.119057 2.492207 1.092141 0.000000 11 C 2.555936 2.943933 4.018440 2.470241 3.398826 12 H 2.744656 4.018437 5.089150 3.462739 4.291673 13 C 2.779819 2.470240 3.462739 1.462654 2.168235 14 H 3.147660 3.398824 4.291670 2.168234 2.398700 15 H 3.744868 1.083279 1.806353 2.137820 3.101606 16 H 2.946413 2.726622 3.753159 2.771455 3.836844 11 12 13 14 15 11 C 0.000000 12 H 1.079690 0.000000 13 C 1.340198 2.132346 0.000000 14 H 2.119056 2.492208 1.092142 0.000000 15 H 2.726617 3.753151 2.771450 3.836840 0.000000 16 H 1.083278 1.806349 2.137820 3.101606 2.126734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1485967 3.3477799 2.2038473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2817119387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869668864036E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012604491 0.000227670 -0.004731419 2 1 -0.000674815 -0.000020439 -0.000207338 3 1 -0.000770584 -0.000028024 -0.000312228 4 6 -0.012602911 -0.000203359 -0.004730018 5 1 -0.000770684 0.000029458 -0.000312177 6 1 -0.000674473 0.000021823 -0.000207112 7 6 0.010652809 -0.003788414 0.004395405 8 1 0.001616437 -0.000369272 0.000672714 9 6 0.001351377 -0.000447847 0.000243587 10 1 0.000076210 0.000119270 -0.000111793 11 6 0.010655592 0.003767681 0.004392391 12 1 0.001616848 0.000366187 0.000672500 13 6 0.001351401 0.000445383 0.000243272 14 1 0.000076018 -0.000119356 -0.000111684 15 1 0.000350405 -0.000405192 0.000052068 16 1 0.000350862 0.000404430 0.000051835 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604491 RMS 0.003737036 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 = 0.002326780 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61227 # 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 -1.679628 -0.663973 -0.325981 2 1 0 -1.352418 -1.255295 -1.171188 3 1 0 -2.051109 -1.259257 0.496823 4 6 0 -1.678444 0.666910 -0.325841 5 1 0 -2.048832 1.262680 0.497101 6 1 0 -1.350193 1.257826 -1.170929 7 6 0 0.530082 -1.477621 0.583244 8 1 0 0.448507 -2.551501 0.507089 9 6 0 1.241277 -0.733060 -0.273508 10 1 0 1.806665 -1.199117 -1.083755 11 6 0 0.532944 1.476807 0.583058 12 1 0 0.453432 2.550831 0.506758 13 6 0 1.242686 0.730762 -0.273606 14 1 0 1.808958 1.195620 -1.083925 15 1 0 0.016751 -1.070065 1.445370 16 1 0 0.018834 1.070360 1.445242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082175 0.000000 3 H 1.081373 1.808438 0.000000 4 C 1.330884 2.125036 2.127387 0.000000 5 H 2.127386 3.099740 2.521938 1.081371 0.000000 6 H 2.125035 2.513122 3.099739 1.082175 1.808437 7 C 2.524190 2.582880 2.591853 3.209835 3.763970 8 H 2.964073 2.782102 2.813908 3.946627 4.559033 9 C 2.922194 2.793889 3.422003 3.238430 3.924492 10 H 3.607609 3.160792 4.169445 4.025231 4.839878 11 C 3.210104 3.754511 3.764414 2.524336 2.592066 12 H 3.946944 4.534666 4.559561 2.964334 2.814383 13 C 3.238510 3.388900 3.924643 2.922295 3.422136 14 H 4.025270 4.001112 4.839969 3.607797 4.169735 15 H 2.486021 2.958938 2.282889 3.004657 3.256923 16 H 3.004982 3.759616 3.257495 2.486013 2.282805 6 7 8 9 10 6 H 0.000000 7 C 3.754361 0.000000 8 H 4.534538 1.079663 0.000000 9 C 3.388910 1.339474 2.131793 0.000000 10 H 4.001241 2.118045 2.490847 1.092416 0.000000 11 C 2.582756 2.954429 4.029909 2.473652 3.400177 12 H 2.782007 4.029907 5.102334 3.466044 4.292212 13 C 2.793923 2.473651 3.466043 1.463823 2.167683 14 H 3.160961 3.400175 4.292210 2.167682 2.394738 15 H 3.759340 1.082992 1.805944 2.137190 3.101116 16 H 2.958671 2.737996 3.765982 2.775031 3.839622 11 12 13 14 15 11 C 0.000000 12 H 1.079662 0.000000 13 C 1.339473 2.131793 0.000000 14 H 2.118044 2.490847 1.092417 0.000000 15 H 2.737991 3.765976 2.775027 3.839618 0.000000 16 H 1.082992 1.805941 2.137189 3.101116 2.140426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260757 3.2929087 2.1773015 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9438228139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849799410557E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011326857 0.000158607 -0.004196167 2 1 -0.000648354 -0.000014745 -0.000202597 3 1 -0.000753288 -0.000020972 -0.000295260 4 6 -0.011325798 -0.000136861 -0.004195076 5 1 -0.000753388 0.000022365 -0.000295215 6 1 -0.000648092 0.000016061 -0.000202403 7 6 0.009464646 -0.003184965 0.003847436 8 1 0.001460242 -0.000300028 0.000588144 9 6 0.001359662 -0.000325358 0.000268058 10 1 0.000079064 0.000103503 -0.000090501 11 6 0.009467105 0.003166666 0.003844988 12 1 0.001460537 0.000297246 0.000587946 13 6 0.001359556 0.000322852 0.000267761 14 1 0.000078885 -0.000103609 -0.000090422 15 1 0.000362820 -0.000372048 0.000081757 16 1 0.000363261 0.000371286 0.000081552 ------------------------------------------------------------------- Cartesian Forces: Max 0.011326857 RMS 0.003331693 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 = 0.002320481 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87357 # 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 -1.697867 -0.663665 -0.332680 2 1 0 -1.364972 -1.255630 -1.175115 3 1 0 -2.065826 -1.259642 0.491064 4 6 0 -1.696681 0.666637 -0.332539 5 1 0 -2.063552 1.263093 0.491343 6 1 0 -1.362743 1.258186 -1.174852 7 6 0 0.545216 -1.482541 0.589373 8 1 0 0.476203 -2.557630 0.518070 9 6 0 1.243609 -0.733529 -0.273059 10 1 0 1.808296 -1.197203 -1.085524 11 6 0 0.548081 1.481698 0.589183 12 1 0 0.481135 2.556908 0.517735 13 6 0 1.245017 0.731226 -0.273157 14 1 0 1.810585 1.193703 -1.085692 15 1 0 0.023866 -1.077021 1.447295 16 1 0 0.025957 1.077301 1.447163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082098 0.000000 3 H 1.081266 1.807585 0.000000 4 C 1.330302 2.124871 2.127237 0.000000 5 H 2.127236 3.099848 2.522736 1.081265 0.000000 6 H 2.124870 2.513817 3.099848 1.082099 1.807585 7 C 2.559719 2.610310 2.622382 3.239597 3.788639 8 H 3.006237 2.819930 2.854368 3.980058 4.587918 9 C 2.942910 2.809090 3.437011 3.257194 3.938035 10 H 3.625550 3.175069 4.183103 4.040513 4.850852 11 C 3.239861 3.776968 3.789075 2.559855 2.622592 12 H 3.980370 4.561721 4.588440 3.006489 2.854835 13 C 3.257274 3.401936 3.938182 2.943007 3.437146 14 H 4.040553 4.011407 4.850940 3.625735 4.183394 15 H 2.510685 2.972844 2.305330 3.027942 3.278306 16 H 3.028262 3.775393 3.278870 2.510671 2.305246 6 7 8 9 10 6 H 0.000000 7 C 3.776821 0.000000 8 H 4.561596 1.079659 0.000000 9 C 3.401945 1.338866 2.131231 0.000000 10 H 4.011533 2.117089 2.489326 1.092686 0.000000 11 C 2.610177 2.964241 4.040594 2.476783 3.401367 12 H 2.819826 4.040593 5.114541 3.468962 4.292452 13 C 2.809119 2.476782 3.468961 1.464756 2.167039 14 H 3.175234 3.401365 4.292450 2.167038 2.390906 15 H 3.775120 1.082720 1.805622 2.136675 3.100613 16 H 2.972570 2.749222 3.778711 2.778659 3.842473 11 12 13 14 15 11 C 0.000000 12 H 1.079658 0.000000 13 C 1.338865 2.131230 0.000000 14 H 2.117089 2.489326 1.092686 0.000000 15 H 2.749218 3.778706 2.778655 3.842469 0.000000 16 H 1.082719 1.805620 2.136675 3.100613 2.154322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050009 3.2383675 2.1509646 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6068957697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832073508690E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010126431 0.000110207 -0.003696037 2 1 -0.000609509 -0.000010374 -0.000191630 3 1 -0.000721294 -0.000015190 -0.000274051 4 6 -0.010125780 -0.000090842 -0.003695189 5 1 -0.000721395 0.000016517 -0.000274012 6 1 -0.000609319 0.000011603 -0.000191467 7 6 0.008353045 -0.002636282 0.003342563 8 1 0.001292241 -0.000237137 0.000505017 9 6 0.001367323 -0.000236682 0.000287497 10 1 0.000077811 0.000088572 -0.000074564 11 6 0.008355140 0.002620222 0.003340583 12 1 0.001292438 0.000234681 0.000504841 13 6 0.001367142 0.000234144 0.000287216 14 1 0.000077647 -0.000088689 -0.000074510 15 1 0.000365267 -0.000331105 0.000101959 16 1 0.000365675 0.000330356 0.000101783 ------------------------------------------------------------------- Cartesian Forces: Max 0.010126431 RMS 0.002953354 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 = 0.002372193 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13487 # 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 -1.716230 -0.663412 -0.339318 2 1 0 -1.378181 -1.255906 -1.179239 3 1 0 -2.081597 -1.259944 0.485058 4 6 0 -1.715044 0.666419 -0.339175 5 1 0 -2.079324 1.263424 0.485338 6 1 0 -1.375948 1.258489 -1.178974 7 6 0 0.560234 -1.487097 0.595375 8 1 0 0.503601 -2.563214 0.528630 9 6 0 1.246260 -0.733903 -0.272527 10 1 0 1.810076 -1.195368 -1.087201 11 6 0 0.563103 1.486225 0.595182 12 1 0 0.508538 2.562440 0.528291 13 6 0 1.247668 0.731596 -0.272626 14 1 0 1.812361 1.191866 -1.087368 15 1 0 0.031907 -1.083912 1.449799 16 1 0 0.034006 1.084175 1.449663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082033 0.000000 3 H 1.081175 1.806847 0.000000 4 C 1.329831 2.124739 2.127109 0.000000 5 H 2.127108 3.099910 2.523369 1.081174 0.000000 6 H 2.124739 2.514396 3.099911 1.082033 1.806847 7 C 2.595072 2.638211 2.653872 3.269235 3.813757 8 H 3.047989 2.857792 2.895455 4.013228 4.616984 9 C 2.964081 2.825297 3.453300 3.276380 3.952618 10 H 3.643781 3.190159 4.197771 4.056139 4.862712 11 C 3.269493 3.799531 3.814185 2.595199 2.654078 12 H 4.013534 4.588587 4.617498 3.048231 2.895914 13 C 3.276459 3.415727 3.952761 2.964175 3.453437 14 H 4.056179 4.022385 4.862798 3.643964 4.198064 15 H 2.536482 2.988272 2.329937 3.052199 3.301131 16 H 3.052514 3.792279 3.301687 2.536462 2.329854 6 7 8 9 10 6 H 0.000000 7 C 3.799388 0.000000 8 H 4.588467 1.079672 0.000000 9 C 3.415735 1.338352 2.130674 0.000000 10 H 4.022509 2.116193 2.487727 1.092946 0.000000 11 C 2.638069 2.973323 4.050423 2.479635 3.402395 12 H 2.857679 4.050422 5.125656 3.471516 4.292428 13 C 2.825321 2.479634 3.471515 1.465499 2.166339 14 H 3.190320 3.402394 4.292426 2.166338 2.387235 15 H 3.792010 1.082464 1.805376 2.136251 3.100109 16 H 2.987991 2.760102 3.791078 2.782249 3.845312 11 12 13 14 15 11 C 0.000000 12 H 1.079671 0.000000 13 C 1.338351 2.130674 0.000000 14 H 2.116192 2.487726 1.092947 0.000000 15 H 2.760098 3.791073 2.782245 3.845309 0.000000 16 H 1.082463 1.805374 2.136251 3.100109 2.168088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854263 3.1841407 2.1248356 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2715733554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816368583678E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 -0.009010203 0.000076082 -0.003233826 2 1 -0.000563373 -0.000007088 -0.000176671 3 1 -0.000679596 -0.000010599 -0.000250662 4 6 -0.009009864 -0.000058911 -0.003233167 5 1 -0.000679694 0.000011844 -0.000250629 6 1 -0.000563242 0.000008218 -0.000176535 7 6 0.007322391 -0.002142594 0.002882972 8 1 0.001121619 -0.000182305 0.000426416 9 6 0.001373480 -0.000172643 0.000299927 10 1 0.000074112 0.000074442 -0.000062497 11 6 0.007324104 0.002128582 0.002881377 12 1 0.001121736 0.000180179 0.000426263 13 6 0.001373257 0.000170079 0.000299661 14 1 0.000073964 -0.000074560 -0.000062464 15 1 0.000360474 -0.000285722 0.000114992 16 1 0.000360835 0.000284996 0.000114845 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010203 RMS 0.002603921 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 = 0.002440508 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39617 # 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 -1.734752 -0.663201 -0.345893 2 1 0 -1.391951 -1.256135 -1.183504 3 1 0 -2.098356 -1.260172 0.478844 4 6 0 -1.733566 0.666243 -0.345749 5 1 0 -2.096087 1.263682 0.479125 6 1 0 -1.389715 1.258746 -1.183235 7 6 0 0.575132 -1.491258 0.601247 8 1 0 0.530369 -2.568210 0.538687 9 6 0 1.249284 -0.734202 -0.271908 10 1 0 1.811986 -1.193636 -1.088830 11 6 0 0.578004 1.490358 0.601051 12 1 0 0.535310 2.567385 0.538345 13 6 0 1.250691 0.731889 -0.272007 14 1 0 1.814267 1.190130 -1.088996 15 1 0 0.040880 -1.090570 1.452858 16 1 0 0.042988 1.090816 1.452720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081977 0.000000 3 H 1.081098 1.806219 0.000000 4 C 1.329445 2.124635 2.126993 0.000000 5 H 2.126992 3.099939 2.523855 1.081097 0.000000 6 H 2.124634 2.514882 3.099939 1.081977 1.806219 7 C 2.630270 2.666465 2.686247 3.298742 3.839273 8 H 3.089064 2.895306 2.936791 4.045901 4.645989 9 C 2.985797 2.842453 3.470874 3.296072 3.968261 10 H 3.662330 3.205944 4.213407 4.072131 4.875441 11 C 3.298994 3.822118 3.839695 2.630390 2.686450 12 H 4.046201 4.615019 4.646496 3.089297 2.937243 13 C 3.296150 3.430251 3.968401 2.985889 3.471012 14 H 4.072171 4.033978 4.875523 3.662512 4.213702 15 H 2.563400 3.005132 2.356650 3.077343 3.325250 16 H 3.077652 3.810105 3.325798 2.563375 2.356567 6 7 8 9 10 6 H 0.000000 7 C 3.821979 0.000000 8 H 4.614903 1.079696 0.000000 9 C 3.430259 1.337914 2.130138 0.000000 10 H 4.034101 2.115360 2.486123 1.093194 0.000000 11 C 2.666316 2.981618 4.059327 2.482205 3.403267 12 H 2.895185 4.059326 5.135598 3.473723 4.292188 13 C 2.842474 2.482204 3.473722 1.466092 2.165617 14 H 3.206102 3.403266 4.292187 2.165616 2.383766 15 H 3.809839 1.082228 1.805195 2.135898 3.099616 16 H 3.004846 2.770431 3.802823 2.785711 3.848058 11 12 13 14 15 11 C 0.000000 12 H 1.079695 0.000000 13 C 1.337914 2.130138 0.000000 14 H 2.115359 2.486122 1.093194 0.000000 15 H 2.770428 3.802819 2.785707 3.848055 0.000000 16 H 1.082228 1.805193 2.135898 3.099616 2.181387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674129 3.1302105 2.0989145 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9383758202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802543214172E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-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=2.34D-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 -0.007980527 0.000051974 -0.002810432 2 1 -0.000513597 -0.000004654 -0.000159404 3 1 -0.000631859 -0.000007071 -0.000226512 4 6 -0.007980415 -0.000036807 -0.002809919 5 1 -0.000631955 0.000008225 -0.000226483 6 1 -0.000513516 0.000005680 -0.000159293 7 6 0.006374540 -0.001703191 0.002468849 8 1 0.000955696 -0.000136190 0.000354525 9 6 0.001375778 -0.000126330 0.000304297 10 1 0.000069318 0.000061158 -0.000053033 11 6 0.006375869 0.001691040 0.002467572 12 1 0.000955753 0.000134382 0.000354397 13 6 0.001375532 0.000123754 0.000304044 14 1 0.000069187 -0.000061275 -0.000053018 15 1 0.000349944 -0.000238680 0.000122266 16 1 0.000350251 0.000237986 0.000122143 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980527 RMS 0.002284057 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 = 0.002495769 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65747 # 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 -1.753461 -0.663024 -0.352401 2 1 0 -1.406206 -1.256326 -1.187853 3 1 0 -2.116055 -1.260333 0.472453 4 6 0 -1.752275 0.666102 -0.352256 5 1 0 -2.113788 1.263876 0.472735 6 1 0 -1.403968 1.258965 -1.187582 7 6 0 0.589895 -1.494992 0.606988 8 1 0 0.556207 -2.572589 0.548187 9 6 0 1.252739 -0.734441 -0.271202 10 1 0 1.814025 -1.192031 -1.090438 11 6 0 0.592770 1.494063 0.606789 12 1 0 0.561151 2.571715 0.547841 13 6 0 1.254145 0.732122 -0.271302 14 1 0 1.816303 1.188522 -1.090604 15 1 0 0.050789 -1.096828 1.456450 16 1 0 0.052905 1.097054 1.456309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.081035 1.805691 0.000000 4 C 1.329127 2.124551 2.126884 0.000000 5 H 2.126883 3.099942 2.524210 1.081034 0.000000 6 H 2.124550 2.515292 3.099943 1.081930 1.805691 7 C 2.665317 2.694964 2.719435 3.328097 3.865136 8 H 3.129227 2.932140 2.978042 4.077868 4.674723 9 C 3.008144 2.860524 3.489750 3.316353 3.984999 10 H 3.681236 3.222345 4.229990 4.088528 4.889039 11 C 3.328344 3.844643 3.865550 2.665431 2.719635 12 H 4.078162 4.640800 4.675223 3.129452 2.978487 13 C 3.316430 3.445498 3.985135 3.008234 3.489890 14 H 4.088567 4.046146 4.889118 3.681416 4.230286 15 H 2.591418 3.023345 2.385413 3.103285 3.350525 16 H 3.103589 3.828706 3.351064 2.591389 2.385331 6 7 8 9 10 6 H 0.000000 7 C 3.844508 0.000000 8 H 4.640688 1.079726 0.000000 9 C 3.445506 1.337541 2.129634 0.000000 10 H 4.046269 2.114599 2.484580 1.093425 0.000000 11 C 2.694809 2.989056 4.067239 2.484484 3.403989 12 H 2.932013 4.067239 5.144307 3.475601 4.291788 13 C 2.860542 2.484483 3.475600 1.466564 2.164905 14 H 3.222500 3.403988 4.291787 2.164904 2.380554 15 H 3.828444 1.082015 1.805065 2.135601 3.099145 16 H 3.023053 2.780001 3.813696 2.788955 3.850633 11 12 13 14 15 11 C 0.000000 12 H 1.079726 0.000000 13 C 1.337540 2.129634 0.000000 14 H 2.114599 2.484579 1.093425 0.000000 15 H 2.779998 3.813693 2.788952 3.850630 0.000000 16 H 1.082014 1.805063 2.135601 3.099145 2.193884 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510291 3.0765686 2.0732064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6077989766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790444599872E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 -0.007037068 0.000034971 -0.002425676 2 1 -0.000462797 -0.000002869 -0.000141095 3 1 -0.000580835 -0.000004442 -0.000202577 4 6 -0.007037118 -0.000021626 -0.002425274 5 1 -0.000580924 0.000005500 -0.000202552 6 1 -0.000462751 0.000003792 -0.000141006 7 6 0.005510034 -0.001317394 0.002099220 8 1 0.000800148 -0.000098672 0.000290812 9 6 0.001371147 -0.000092686 0.000300349 10 1 0.000064491 0.000048845 -0.000045147 11 6 0.005510995 0.001306923 0.002098200 12 1 0.000800158 0.000097163 0.000290703 13 6 0.001370896 0.000090109 0.000300110 14 1 0.000064376 -0.000048957 -0.000045142 15 1 0.000334501 -0.000192331 0.000124585 16 1 0.000334747 0.000191674 0.000124487 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037118 RMS 0.001993684 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 = 0.002520184 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91876 # 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 -1.772378 -0.662875 -0.358832 2 1 0 -1.420877 -1.256486 -1.192235 3 1 0 -2.134647 -1.260438 0.465915 4 6 0 -1.771192 0.665989 -0.358686 5 1 0 -2.132384 1.264015 0.466197 6 1 0 -1.418638 1.259154 -1.191961 7 6 0 0.604499 -1.498260 0.612589 8 1 0 0.580862 -2.576334 0.557103 9 6 0 1.256681 -0.734632 -0.270412 10 1 0 1.816216 -1.190585 -1.092034 11 6 0 0.607376 1.497304 0.612388 12 1 0 0.585807 2.575414 0.556754 13 6 0 1.258087 0.732305 -0.270513 14 1 0 1.818490 1.187072 -1.092200 15 1 0 0.061614 -1.102522 1.460536 16 1 0 0.063738 1.102727 1.460391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081890 0.000000 3 H 1.080985 1.805254 0.000000 4 C 1.328864 2.124484 2.126778 0.000000 5 H 2.126777 3.099929 2.524453 1.080984 0.000000 6 H 2.124484 2.515641 3.099930 1.081890 1.805255 7 C 2.700198 2.723599 2.753360 3.357269 3.891287 8 H 3.168281 2.968020 3.018922 4.108952 4.703004 9 C 3.031199 2.879480 3.509951 3.337296 4.002867 10 H 3.700550 3.239314 4.247517 4.105382 4.903528 11 C 3.357510 3.867019 3.891695 2.700306 2.753558 12 H 4.109240 4.665747 4.703497 3.168498 3.019360 13 C 3.337371 3.461460 4.002998 3.031287 3.510092 14 H 4.105419 4.058877 4.903603 3.700728 4.247815 15 H 2.620480 3.042807 2.416148 3.129916 3.376808 16 H 3.130215 3.847907 3.377340 2.620448 2.416068 6 7 8 9 10 6 H 0.000000 7 C 3.866887 0.000000 8 H 4.665640 1.079760 0.000000 9 C 3.461469 1.337222 2.129174 0.000000 10 H 4.059001 2.113922 2.483154 1.093634 0.000000 11 C 2.723440 2.995566 4.074100 2.486458 3.404570 12 H 2.967886 4.074100 5.151751 3.477166 4.291288 13 C 2.879495 2.486457 3.477165 1.466938 2.164235 14 H 3.239467 3.404569 4.291288 2.164234 2.377658 15 H 3.847648 1.081825 1.804974 2.135347 3.098709 16 H 3.042512 2.788606 3.823459 2.791896 3.852964 11 12 13 14 15 11 C 0.000000 12 H 1.079760 0.000000 13 C 1.337221 2.129174 0.000000 14 H 2.113921 2.483154 1.093634 0.000000 15 H 2.788603 3.823456 2.791893 3.852962 0.000000 16 H 1.081825 1.804973 2.135348 3.098709 2.205250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363470 3.0232258 2.0477231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2803688712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779914312029E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006177990 0.000023038 -0.002078767 2 1 -0.000412802 -0.000001564 -0.000122675 3 1 -0.000528649 -0.000002542 -0.000179547 4 6 -0.006178140 -0.000011340 -0.002078448 5 1 -0.000528732 0.000003502 -0.000179527 6 1 -0.000412788 0.000002385 -0.000122603 7 6 0.004728651 -0.000984802 0.001772323 8 1 0.000659090 -0.000069069 0.000236038 9 6 0.001356485 -0.000068039 0.000288615 10 1 0.000060411 0.000037683 -0.000038063 11 6 0.004729268 0.000975839 0.001771512 12 1 0.000659067 0.000067830 0.000235948 13 6 0.001356238 0.000065484 0.000288392 14 1 0.000060312 -0.000037792 -0.000038066 15 1 0.000314696 -0.000148685 0.000122473 16 1 0.000314883 0.000148071 0.000122395 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178140 RMS 0.001732234 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 = 0.002507531 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18005 # 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 -1.791514 -0.662748 -0.365172 2 1 0 -1.435902 -1.256621 -1.196597 3 1 0 -2.154092 -1.260495 0.459255 4 6 0 -1.790329 0.665897 -0.365025 5 1 0 -2.151832 1.264107 0.459538 6 1 0 -1.433662 1.259319 -1.196320 7 6 0 0.618913 -1.501030 0.618043 8 1 0 0.604140 -2.579441 0.565440 9 6 0 1.261161 -0.734784 -0.269546 10 1 0 1.818610 -1.189326 -1.093609 11 6 0 0.621792 1.500047 0.617839 12 1 0 0.609086 2.578476 0.565087 13 6 0 1.262566 0.732448 -0.269647 14 1 0 1.820881 1.185808 -1.093776 15 1 0 0.073297 -1.107501 1.465053 16 1 0 0.075427 1.107683 1.464906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081856 0.000000 3 H 1.080946 1.804898 0.000000 4 C 1.328646 2.124431 2.126675 0.000000 5 H 2.126674 3.099904 2.524602 1.080945 0.000000 6 H 2.124431 2.515941 3.099905 1.081856 1.804898 7 C 2.734884 2.752257 2.787943 3.386214 3.917669 8 H 3.206074 3.002731 3.059205 4.139017 4.730692 9 C 3.055022 2.899290 3.531497 3.358960 4.021896 10 H 3.720336 3.256836 4.266006 4.122757 4.918944 11 C 3.386449 3.889151 3.918070 2.734987 2.788138 12 H 4.139299 4.689720 4.731178 3.206284 3.059636 13 C 3.359033 3.478125 4.022023 3.055109 3.531640 14 H 4.122793 4.072181 4.919015 3.720513 4.266305 15 H 2.650481 3.063380 2.448734 3.157092 3.403936 16 H 3.157385 3.867511 3.404460 2.650446 2.448655 6 7 8 9 10 6 H 0.000000 7 C 3.889024 0.000000 8 H 4.689617 1.079793 0.000000 9 C 3.478135 1.336949 2.128765 0.000000 10 H 4.072307 2.113335 2.481894 1.093818 0.000000 11 C 2.752093 3.001079 4.079862 2.488115 3.405019 12 H 3.002591 4.079862 5.157919 3.478434 4.290753 13 C 2.899303 2.488114 3.478434 1.467232 2.163635 14 H 3.256988 3.405019 4.290752 2.163634 2.375136 15 H 3.867256 1.081660 1.804911 2.135129 3.098317 16 H 3.063082 2.796058 3.831900 2.794454 3.854989 11 12 13 14 15 11 C 0.000000 12 H 1.079793 0.000000 13 C 1.336948 2.128764 0.000000 14 H 2.113335 2.481894 1.093818 0.000000 15 H 2.796056 3.831898 2.794452 3.854987 0.000000 16 H 1.081660 1.804910 2.135129 3.098317 2.215185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234317 2.9702176 2.0224823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9566537136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770793132148E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-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 -0.005400578 0.000014701 -0.001768517 2 1 -0.000364872 -0.000000601 -0.000104809 3 1 -0.000476977 -0.000001201 -0.000157922 4 6 -0.005400792 -0.000004486 -0.001768263 5 1 -0.000477051 0.000002066 -0.000157902 6 1 -0.000364876 0.000001327 -0.000104752 7 6 0.004029440 -0.000705051 0.001485719 8 1 0.000535131 -0.000046358 0.000190283 9 6 0.001329309 -0.000049811 0.000270452 10 1 0.000057538 0.000027870 -0.000031298 11 6 0.004029755 0.000697426 0.001485075 12 1 0.000535088 0.000045355 0.000190209 13 6 0.001329070 0.000047302 0.000270250 14 1 0.000057455 -0.000027975 -0.000031307 15 1 0.000291115 -0.000109404 0.000116420 16 1 0.000291246 0.000108841 0.000116360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400792 RMS 0.001498739 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 = 0.002462963 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44134 # 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 -1.810871 -0.662638 -0.371402 2 1 0 -1.451212 -1.256735 -1.200887 3 1 0 -2.174349 -1.260512 0.452499 4 6 0 -1.809687 0.665824 -0.371254 5 1 0 -2.172092 1.264161 0.452783 6 1 0 -1.448973 1.259464 -1.200608 7 6 0 0.633102 -1.503278 0.623335 8 1 0 0.625920 -2.581916 0.573230 9 6 0 1.266218 -0.734904 -0.268614 10 1 0 1.821286 -1.188279 -1.095131 11 6 0 0.635982 1.502268 0.623129 12 1 0 0.630866 2.580911 0.572874 13 6 0 1.267622 0.732559 -0.268716 14 1 0 1.823554 1.184756 -1.095297 15 1 0 0.085729 -1.111645 1.469912 16 1 0 0.087864 1.111803 1.469762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081828 0.000000 3 H 1.080917 1.804612 0.000000 4 C 1.328463 2.124389 2.126574 0.000000 5 H 2.126573 3.099872 2.524673 1.080917 0.000000 6 H 2.124389 2.516201 3.099873 1.081828 1.804613 7 C 2.769330 2.780815 2.823101 3.414884 3.944227 8 H 3.242516 3.036128 3.098740 4.167979 4.757698 9 C 3.079654 2.919909 3.554401 3.381386 4.042110 10 H 3.740675 3.274922 4.285496 4.140732 4.935339 11 C 3.415114 3.910948 3.944620 2.769428 2.823295 12 H 4.168254 4.712621 4.758177 3.242720 3.099165 13 C 3.381455 3.495467 4.042233 3.079740 3.554546 14 H 4.140765 4.086088 4.935406 3.740851 4.285796 15 H 2.681257 3.084866 2.482990 3.184633 3.431729 16 H 3.184921 3.887299 3.432245 2.681219 2.482914 6 7 8 9 10 6 H 0.000000 7 C 3.910825 0.000000 8 H 4.712524 1.079825 0.000000 9 C 3.495480 1.336716 2.128412 0.000000 10 H 4.086217 2.112849 2.480837 1.093974 0.000000 11 C 2.780648 3.005548 4.084502 2.489446 3.405349 12 H 3.035982 4.084502 5.162829 3.479426 4.290237 13 C 2.919921 2.489446 3.479425 1.467463 2.163128 14 H 3.275073 3.405349 4.290236 2.163128 2.373036 15 H 3.887048 1.081520 1.804866 2.134938 3.097979 16 H 3.084566 2.802209 3.838859 2.796569 3.856657 11 12 13 14 15 11 C 0.000000 12 H 1.079825 0.000000 13 C 1.336716 2.128412 0.000000 14 H 2.112849 2.480836 1.093974 0.000000 15 H 2.802207 3.838857 2.796567 3.856655 0.000000 16 H 1.081520 1.804865 2.134938 3.097979 2.223449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123276 2.9176057 1.9975039 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6372328671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762925338763E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004701553 0.000008890 -0.001493440 2 1 -0.000319795 0.000000125 -0.000087926 3 1 -0.000427140 -0.000000270 -0.000138049 4 6 -0.004701800 -0.000000002 -0.001493237 5 1 -0.000427206 0.000001043 -0.000138032 6 1 -0.000319813 0.000000512 -0.000087881 7 6 0.003410537 -0.000477304 0.001236358 8 1 0.000429407 -0.000029391 0.000152968 9 6 0.001288270 -0.000036212 0.000247943 10 1 0.000056006 0.000019566 -0.000024653 11 6 0.003410605 0.000470860 0.001235850 12 1 0.000429351 0.000028588 0.000152908 13 6 0.001288041 0.000033777 0.000247759 14 1 0.000055938 -0.000019671 -0.000024665 15 1 0.000264535 -0.000075750 0.000107072 16 1 0.000264617 0.000075240 0.000107025 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701800 RMS 0.001291865 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 = 0.002399865 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70262 # 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 -1.830442 -0.662542 -0.377500 2 1 0 -1.466734 -1.256833 -1.205048 3 1 0 -2.195385 -1.260498 0.445668 4 6 0 -1.829259 0.665766 -0.377351 5 1 0 -2.193132 1.264185 0.445953 6 1 0 -1.464495 1.259593 -1.204767 7 6 0 0.647032 -1.504998 0.628448 8 1 0 0.646165 -2.583786 0.580525 9 6 0 1.271880 -0.734999 -0.267624 10 1 0 1.824350 -1.187458 -1.096546 11 6 0 0.649911 1.503961 0.628239 12 1 0 0.651108 2.582743 0.580166 13 6 0 1.273283 0.732644 -0.267727 14 1 0 1.826614 1.183929 -1.096713 15 1 0 0.098754 -1.114880 1.474990 16 1 0 0.100892 1.115013 1.474839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081804 0.000000 3 H 1.080898 1.804387 0.000000 4 C 1.328309 2.124357 2.126476 0.000000 5 H 2.126476 3.099838 2.524684 1.080898 0.000000 6 H 2.124357 2.516427 3.099838 1.081805 1.804387 7 C 2.803487 2.809145 2.858762 3.443234 3.970920 8 H 3.277586 3.068129 3.137464 4.195812 4.783994 9 C 3.105113 2.941272 3.578668 3.404592 4.063526 10 H 3.761658 3.293602 4.306046 4.159391 4.952779 11 C 3.443458 3.932317 3.971307 2.803581 2.858954 12 H 4.196081 4.734404 4.784465 3.277783 3.137883 13 C 3.404659 3.513443 4.063644 3.105198 3.578814 14 H 4.159421 4.100634 4.952842 3.761832 4.306347 15 H 2.712587 3.107010 2.518686 3.212336 3.460001 16 H 3.212618 3.907032 3.460510 2.712547 2.518612 6 7 8 9 10 6 H 0.000000 7 C 3.932199 0.000000 8 H 4.734313 1.079852 0.000000 9 C 3.513458 1.336517 2.128119 0.000000 10 H 4.100765 2.112466 2.480004 1.094099 0.000000 11 C 2.808976 3.008961 4.088028 2.490454 3.405573 12 H 3.067978 4.088028 5.166531 3.480160 4.289787 13 C 2.941284 2.490454 3.480160 1.467643 2.162731 14 H 3.293752 3.405573 4.289787 2.162731 2.371389 15 H 3.906786 1.081404 1.804830 2.134770 3.097701 16 H 3.106707 2.806974 3.844247 2.798203 3.857940 11 12 13 14 15 11 C 0.000000 12 H 1.079852 0.000000 13 C 1.336517 2.128119 0.000000 14 H 2.112466 2.480004 1.094099 0.000000 15 H 2.806973 3.844245 2.798201 3.857938 0.000000 16 H 1.081404 1.804829 2.134770 3.097701 2.229894 16 16 H 0.000000 Symmetry turned off 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 2.8654754 1.9728047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3226298866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756162448155E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004077134 0.000004813 -0.001251736 2 1 -0.000278010 0.000000701 -0.000072259 3 1 -0.000380150 0.000000382 -0.000120172 4 6 -0.004077385 0.000002892 -0.001251567 5 1 -0.000380209 0.000000305 -0.000120157 6 1 -0.000278037 -0.000000147 -0.000072224 7 6 0.002868890 -0.000299674 0.001020712 8 1 0.000341690 -0.000017076 0.000122984 9 6 0.001233470 -0.000025997 0.000223573 10 1 0.000055659 0.000012866 -0.000018163 11 6 0.002868768 0.000294257 0.001020313 12 1 0.000341626 0.000016439 0.000122933 13 6 0.001233254 0.000023661 0.000223408 14 1 0.000055603 -0.000012971 -0.000018178 15 1 0.000235961 -0.000048485 0.000095284 16 1 0.000236005 0.000048032 0.000095249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077385 RMS 0.001109928 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 = 0.002334045 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96390 # 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 -1.850212 -0.662459 -0.383442 2 1 0 -1.482379 -1.256917 -1.209020 3 1 0 -2.217181 -1.260460 0.438777 4 6 0 -1.849030 0.665720 -0.383292 5 1 0 -2.214932 1.264187 0.439063 6 1 0 -1.480142 1.259708 -1.208738 7 6 0 0.660668 -1.506208 0.633356 8 1 0 0.664913 -2.585096 0.587379 9 6 0 1.278158 -0.735075 -0.266582 10 1 0 1.827923 -1.186864 -1.097789 11 6 0 0.663547 1.505145 0.633146 12 1 0 0.669854 2.584017 0.587017 13 6 0 1.279560 0.732707 -0.266685 14 1 0 1.830184 1.183329 -1.097957 15 1 0 0.112173 -1.117194 1.480148 16 1 0 0.114313 1.117301 1.479994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081786 0.000000 3 H 1.080887 1.804213 0.000000 4 C 1.328179 2.124333 2.126382 0.000000 5 H 2.126382 3.099802 2.524647 1.080886 0.000000 6 H 2.124333 2.516626 3.099803 1.081786 1.804213 7 C 2.837307 2.837103 2.894870 3.471229 3.997738 8 H 3.311326 3.098705 3.175407 4.222548 4.809624 9 C 3.131395 2.963288 3.604297 3.428579 4.086155 10 H 3.783381 3.312911 4.327738 4.178823 4.971342 11 C 3.471447 3.953171 3.998118 2.837398 2.895060 12 H 4.222810 4.755063 4.810088 3.311516 3.175820 13 C 3.428643 3.531983 4.086268 3.131479 3.604445 14 H 4.178849 4.115849 4.971400 3.783555 4.328041 15 H 2.744213 3.129496 2.555556 3.239986 3.488589 16 H 3.240262 3.926466 3.489089 2.744172 2.555483 6 7 8 9 10 6 H 0.000000 7 C 3.953058 0.000000 8 H 4.754978 1.079875 0.000000 9 C 3.532002 1.336349 2.127885 0.000000 10 H 4.115984 2.112185 2.479401 1.094193 0.000000 11 C 2.836931 3.011354 4.090497 2.491153 3.405704 12 H 3.098550 4.090497 5.169115 3.480666 4.289433 13 C 2.963300 2.491153 3.480665 1.467783 2.162450 14 H 3.313060 3.405704 4.289433 2.162450 2.370195 15 H 3.926224 1.081311 1.804797 2.134620 3.097484 16 H 3.129193 2.810356 3.848073 2.799350 3.858835 11 12 13 14 15 11 C 0.000000 12 H 1.079875 0.000000 13 C 1.336349 2.127885 0.000000 14 H 2.112185 2.479401 1.094194 0.000000 15 H 2.810354 3.848072 2.799349 3.858833 0.000000 16 H 1.081311 1.804796 2.134620 3.097484 2.234497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955276 2.8139281 1.9483914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0132283420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750366198580E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003523010 0.000001884 -0.001041258 2 1 -0.000239686 0.000001198 -0.000057876 3 1 -0.000336723 0.000000870 -0.000104439 4 6 -0.003523252 0.000004776 -0.001041117 5 1 -0.000336774 -0.000000262 -0.000104425 6 1 -0.000239718 -0.000000719 -0.000057849 7 6 0.002400067 -0.000168703 0.000835000 8 1 0.000270633 -0.000008485 0.000098923 9 6 0.001166478 -0.000018295 0.000199778 10 1 0.000056132 0.000007757 -0.000012017 11 6 0.002399813 0.000164173 0.000834685 12 1 0.000270568 0.000007981 0.000098882 13 6 0.001166276 0.000016084 0.000199634 14 1 0.000056087 -0.000007863 -0.000012031 15 1 0.000206548 -0.000027811 0.000082069 16 1 0.000206561 0.000027416 0.000082041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523252 RMS 0.000950948 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 = 0.002278923 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22519 # 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 -1.870164 -0.662385 -0.389202 2 1 0 -1.498043 -1.256987 -1.212733 3 1 0 -2.239739 -1.260405 0.431830 4 6 0 -1.868984 0.665683 -0.389051 5 1 0 -2.237494 1.264172 0.432117 6 1 0 -1.495808 1.259810 -1.212449 7 6 0 0.673986 -1.506955 0.638030 8 1 0 0.682271 -2.585912 0.593826 9 6 0 1.285052 -0.735135 -0.265485 10 1 0 1.832137 -1.186483 -1.098783 11 6 0 0.676863 1.505868 0.637818 12 1 0 0.687208 2.584801 0.593461 13 6 0 1.286452 0.732754 -0.265589 14 1 0 1.834395 1.182940 -1.098953 15 1 0 0.125764 -1.118647 1.485229 16 1 0 0.127904 1.118728 1.485075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081772 0.000000 3 H 1.080883 1.804082 0.000000 4 C 1.328069 2.124315 2.126293 0.000000 5 H 2.126292 3.099769 2.524578 1.080882 0.000000 6 H 2.124315 2.516799 3.099769 1.081772 1.804083 7 C 2.870750 2.864527 2.931399 3.498850 4.024707 8 H 3.343834 3.127853 3.212687 4.248273 4.834700 9 C 3.158478 2.985837 3.631296 3.453332 4.110013 10 H 3.805945 3.332874 4.350680 4.199111 4.991118 11 C 3.499062 3.973427 4.025079 2.870837 2.931588 12 H 4.248528 4.774620 4.835158 3.344018 3.213094 13 C 3.453392 3.550995 4.110122 3.158562 3.631445 14 H 4.199134 4.131747 4.991172 3.806117 4.350983 15 H 2.775860 3.151966 2.593328 3.267382 3.517366 16 H 3.267652 3.945364 3.517859 2.775817 2.593257 6 7 8 9 10 6 H 0.000000 7 C 3.973320 0.000000 8 H 4.774540 1.079894 0.000000 9 C 3.551018 1.336206 2.127707 0.000000 10 H 4.131886 2.111998 2.479016 1.094259 0.000000 11 C 2.864355 3.012825 4.092020 2.491574 3.405759 12 H 3.127694 4.092020 5.170715 3.480974 4.289188 13 C 2.985850 2.491574 3.480973 1.467890 2.162280 14 H 3.333023 3.405759 4.289188 2.162280 2.369424 15 H 3.945127 1.081239 1.804762 2.134486 3.097326 16 H 3.151662 2.812455 3.850455 2.800046 3.859369 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 C 1.336206 2.127707 0.000000 14 H 2.111998 2.479015 1.094259 0.000000 15 H 2.812454 3.850454 2.800044 3.859368 0.000000 16 H 1.081239 1.804762 2.134486 3.097326 2.237376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896802 2.7630715 1.9242562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7092029555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745410526019E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.53D-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 -0.003034337 -0.000000333 -0.000859538 2 1 -0.000204820 0.000001682 -0.000044712 3 1 -0.000297292 0.000001297 -0.000090929 4 6 -0.003034563 0.000006072 -0.000859419 5 1 -0.000297336 -0.000000760 -0.000090917 6 1 -0.000204853 -0.000001272 -0.000044690 7 6 0.001998304 -0.000079115 0.000675516 8 1 0.000214141 -0.000002855 0.000079372 9 6 0.001090039 -0.000012489 0.000178439 10 1 0.000056976 0.000004125 -0.000006443 11 6 0.001997976 0.000075342 0.000675266 12 1 0.000214077 0.000002458 0.000079337 13 6 0.001089852 0.000010420 0.000178314 14 1 0.000056939 -0.000004233 -0.000006457 15 1 0.000177452 -0.000013365 0.000068439 16 1 0.000177447 0.000013026 0.000068420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034563 RMS 0.000812754 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 = 0.002247130 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48647 # 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 -1.890279 -0.662319 -0.394753 2 1 0 -1.513592 -1.257047 -1.216103 3 1 0 -2.263094 -1.260337 0.424816 4 6 0 -1.889100 0.665655 -0.394601 5 1 0 -2.260852 1.264147 0.425104 6 1 0 -1.511359 1.259901 -1.215816 7 6 0 0.686965 -1.507317 0.642432 8 1 0 0.698387 -2.586325 0.599869 9 6 0 1.292550 -0.735183 -0.264321 10 1 0 1.837121 -1.186282 -1.099453 11 6 0 0.689839 1.506205 0.642218 12 1 0 0.703320 2.585183 0.599501 13 6 0 1.293949 0.732789 -0.264426 14 1 0 1.839377 1.182730 -1.099623 15 1 0 0.139298 -1.119365 1.490083 16 1 0 0.141437 1.119420 1.489926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081762 0.000000 3 H 1.080884 1.803989 0.000000 4 C 1.327974 2.124301 2.126209 0.000000 5 H 2.126208 3.099738 2.524486 1.080884 0.000000 6 H 2.124301 2.516949 3.099739 1.081763 1.803989 7 C 2.903784 2.891234 2.968367 3.526097 4.051897 8 H 3.375243 3.155564 3.249501 4.273106 4.859401 9 C 3.186334 3.008765 3.659686 3.478825 4.135130 10 H 3.829445 3.353490 4.375002 4.220334 5.012212 11 C 3.526303 3.992997 4.052263 2.903868 2.968554 12 H 4.273355 4.793104 4.859851 3.375421 3.249903 13 C 3.478882 3.570353 4.135234 3.186417 3.659837 14 H 4.220353 4.148310 5.012261 3.829617 4.375306 15 H 2.807255 3.174026 2.631758 3.294348 3.546270 16 H 3.294614 3.963497 3.546755 2.807210 2.631689 6 7 8 9 10 6 H 0.000000 7 C 3.992895 0.000000 8 H 4.793031 1.079907 0.000000 9 C 3.570380 1.336086 2.127576 0.000000 10 H 4.148455 2.111891 2.478816 1.094300 0.000000 11 C 2.891061 3.013523 4.092758 2.491765 3.405754 12 H 3.155401 4.092758 5.171510 3.481122 4.289044 13 C 3.008778 2.491765 3.481122 1.467972 2.162207 14 H 3.353638 3.405754 4.289044 2.162207 2.369013 15 H 3.963265 1.081184 1.804725 2.134367 3.097221 16 H 3.173722 2.813467 3.851616 2.800357 3.859598 11 12 13 14 15 11 C 0.000000 12 H 1.079907 0.000000 13 C 1.336085 2.127576 0.000000 14 H 2.111891 2.478815 1.094300 0.000000 15 H 2.813466 3.851615 2.800356 3.859597 0.000000 16 H 1.081184 1.804724 2.134367 3.097221 2.238787 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853382 2.7130113 1.9003757 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4105010125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741182398715E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-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=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002605873 -0.000002177 -0.000703858 2 1 -0.000173294 0.000002228 -0.000032591 3 1 -0.000262006 0.000001757 -0.000079679 4 6 -0.002606075 0.000007109 -0.000703755 5 1 -0.000262044 -0.000001285 -0.000079669 6 1 -0.000173327 -0.000001880 -0.000032574 7 6 0.001656829 -0.000023927 0.000538948 8 1 0.000169771 0.000000450 0.000063155 9 6 0.001007578 -0.000008080 0.000160500 10 1 0.000057773 0.000001759 -0.000001618 11 6 0.001656471 0.000020797 0.000538747 12 1 0.000169712 -0.000000765 0.000063128 13 6 0.001007411 0.000006169 0.000160394 14 1 0.000057745 -0.000001869 -0.000001629 15 1 0.000149675 -0.000004300 0.000055258 16 1 0.000149656 0.000004014 0.000055242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606075 RMS 0.000693132 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 = 0.002260616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74776 # 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 -1.910539 -0.662259 -0.400068 2 1 0 -1.528863 -1.257096 -1.219026 3 1 0 -2.287321 -1.260263 0.417704 4 6 0 -1.909362 0.665634 -0.399916 5 1 0 -2.285083 1.264117 0.417994 6 1 0 -1.526633 1.259981 -1.218738 7 6 0 0.699588 -1.507388 0.646516 8 1 0 0.713425 -2.586436 0.605474 9 6 0 1.300638 -0.735222 -0.263071 10 1 0 1.843001 -1.186220 -1.099722 11 6 0 0.702460 1.506252 0.646301 12 1 0 0.718352 2.585266 0.605104 13 6 0 1.302036 0.732812 -0.263177 14 1 0 1.845255 1.182657 -1.099894 15 1 0 0.152549 -1.119526 1.494562 16 1 0 0.154686 1.119555 1.494404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081758 0.000000 3 H 1.080890 1.803928 0.000000 4 C 1.327894 2.124291 2.126131 0.000000 5 H 2.126131 3.099712 2.524380 1.080890 0.000000 6 H 2.124291 2.517078 3.099713 1.081758 1.803928 7 C 2.936383 2.917000 3.005836 3.552980 4.079427 8 H 3.405695 3.181792 3.286102 4.297183 4.883949 9 C 3.214927 3.031877 3.689522 3.505029 4.161563 10 H 3.853974 3.374719 4.400866 4.242561 5.034749 11 C 3.553181 4.011776 4.079785 2.936465 3.006022 12 H 4.297425 4.810528 4.884392 3.405868 3.286499 13 C 3.505082 3.589899 4.161662 3.215010 3.689675 14 H 4.242577 4.165484 5.034793 3.854145 4.401171 15 H 2.838141 3.195251 2.670653 3.320741 3.575304 16 H 3.321000 3.980642 3.575781 2.838096 2.670586 6 7 8 9 10 6 H 0.000000 7 C 4.011679 0.000000 8 H 4.810461 1.079917 0.000000 9 C 3.589930 1.335983 2.127483 0.000000 10 H 4.165633 2.111846 2.478758 1.094322 0.000000 11 C 2.916826 3.013642 4.092907 2.491784 3.405707 12 H 3.181625 4.092907 5.171705 3.481154 4.288983 13 C 3.031892 2.491783 3.481153 1.468036 2.162207 14 H 3.374867 3.405707 4.288983 2.162207 2.368878 15 H 3.980415 1.081143 1.804684 2.134262 3.097158 16 H 3.194948 2.813657 3.851852 2.800380 3.859599 11 12 13 14 15 11 C 0.000000 12 H 1.079917 0.000000 13 C 1.335983 2.127483 0.000000 14 H 2.111845 2.478758 1.094322 0.000000 15 H 2.813656 3.851851 2.800379 3.859598 0.000000 16 H 1.081143 1.804684 2.134262 3.097158 2.239083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823050 2.6638450 1.8767162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1169024695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737581597716E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002232097 -0.000003930 -0.000571364 2 1 -0.000144970 0.000002926 -0.000021246 3 1 -0.000230802 0.000002365 -0.000070729 4 6 -0.002232273 0.000008158 -0.000571275 5 1 -0.000230835 -0.000001949 -0.000070720 6 1 -0.000145002 -0.000002633 -0.000021232 7 6 0.001368342 0.000004984 0.000422523 8 1 0.000135099 0.000002019 0.000049472 9 6 0.000922666 -0.000004721 0.000145944 10 1 0.000058226 0.000000389 0.000002374 11 6 0.001367992 -0.000007574 0.000422361 12 1 0.000135045 -0.000002270 0.000049449 13 6 0.000922516 0.000002971 0.000145855 14 1 0.000058203 -0.000000499 0.000002363 15 1 0.000123957 0.000000557 0.000043118 16 1 0.000123935 -0.000000794 0.000043106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232273 RMS 0.000589952 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 = 0.002392685 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00904 # 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 -1.930926 -0.662205 -0.405118 2 1 0 -1.543647 -1.257135 -1.221375 3 1 0 -2.312543 -1.260184 0.410441 4 6 0 -1.929751 0.665618 -0.404965 5 1 0 -2.310310 1.264084 0.410732 6 1 0 -1.541419 1.260050 -1.221085 7 6 0 0.711839 -1.507272 0.650235 8 1 0 0.727539 -2.586354 0.610580 9 6 0 1.309302 -0.735255 -0.261712 10 1 0 1.849895 -1.186250 -1.099521 11 6 0 0.714708 1.506113 0.650019 12 1 0 0.732461 2.585157 0.610208 13 6 0 1.310698 0.732829 -0.261818 14 1 0 1.852146 1.182673 -1.099694 15 1 0 0.165304 -1.119326 1.498530 16 1 0 0.167438 1.119331 1.498371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081759 0.000000 3 H 1.080901 1.803895 0.000000 4 C 1.327824 2.124284 2.126061 0.000000 5 H 2.126060 3.099692 2.524269 1.080901 0.000000 6 H 2.124284 2.517186 3.099692 1.081759 1.803895 7 C 2.968521 2.941549 3.043919 3.579511 4.107452 8 H 3.435320 3.206426 3.322782 4.320630 4.908598 9 C 3.244222 3.054935 3.720901 3.531916 4.189406 10 H 3.879617 3.396469 4.428470 4.265858 5.058884 11 C 3.579706 4.029618 4.107803 2.968599 3.044104 12 H 4.320865 4.826859 4.909033 3.435487 3.323173 13 C 3.531965 3.609431 4.189500 3.244305 3.721055 14 H 4.265870 4.183166 5.058923 3.879785 4.428775 15 H 2.868277 3.215181 2.709890 3.346427 3.604526 16 H 3.346681 3.996551 3.604996 2.868230 2.709824 6 7 8 9 10 6 H 0.000000 7 C 4.029527 0.000000 8 H 4.826800 1.079925 0.000000 9 C 3.609467 1.335896 2.127418 0.000000 10 H 4.183321 2.111841 2.478794 1.094332 0.000000 11 C 2.941375 3.013386 4.092676 2.491691 3.405636 12 H 3.206256 4.092676 5.171513 3.481110 4.288979 13 C 3.054952 2.491690 3.481109 1.468084 2.162254 14 H 3.396617 3.405636 4.288979 2.162254 2.368925 15 H 3.996329 1.081113 1.804642 2.134172 3.097127 16 H 3.214878 2.813316 3.851491 2.800220 3.859457 11 12 13 14 15 11 C 0.000000 12 H 1.079925 0.000000 13 C 1.335896 2.127418 0.000000 14 H 2.111841 2.478793 1.094332 0.000000 15 H 2.813316 3.851491 2.800219 3.859456 0.000000 16 H 1.081113 1.804642 2.134172 3.097127 2.238658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803810 2.6156614 1.8532436 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8281553226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734519742215E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-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 -0.001907502 -0.000005878 -0.000459212 2 1 -0.000119727 0.000003905 -0.000010300 3 1 -0.000203416 0.000003264 -0.000064180 4 6 -0.001907654 0.000009495 -0.000459134 5 1 -0.000203445 -0.000002897 -0.000064172 6 1 -0.000119757 -0.000003662 -0.000010290 7 6 0.001125598 0.000015986 0.000323979 8 1 0.000107951 0.000002412 0.000037876 9 6 0.000838540 -0.000002170 0.000134036 10 1 0.000058170 -0.000000277 0.000005553 11 6 0.001125278 -0.000018120 0.000323845 12 1 0.000107904 -0.000002613 0.000037857 13 6 0.000838407 0.000000580 0.000133962 14 1 0.000058152 0.000000168 0.000005544 15 1 0.000100762 0.000002502 0.000032322 16 1 0.000100739 -0.000002695 0.000032313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907654 RMS 0.000501259 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 = 0.002826683 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27032 # 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 -1.951416 -0.662156 -0.409868 2 1 0 -1.557678 -1.257164 -1.222982 3 1 0 -2.338939 -1.260105 0.402944 4 6 0 -1.950242 0.665608 -0.409714 5 1 0 -2.336709 1.264052 0.403236 6 1 0 -1.555453 1.260108 -1.222690 7 6 0 0.723696 -1.507061 0.653536 8 1 0 0.740855 -2.586172 0.615115 9 6 0 1.318531 -0.735282 -0.260219 10 1 0 1.857915 -1.186328 -1.098783 11 6 0 0.726560 1.505880 0.653318 12 1 0 0.745771 2.584950 0.614740 13 6 0 1.319925 0.732839 -0.260326 14 1 0 1.860163 1.182736 -1.098957 15 1 0 0.177361 -1.118949 1.501857 16 1 0 0.179492 1.118930 1.501697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081766 0.000000 3 H 1.080917 1.803888 0.000000 4 C 1.327764 2.124279 2.125998 0.000000 5 H 2.125998 3.099678 2.524158 1.080917 0.000000 6 H 2.124279 2.517273 3.099679 1.081767 1.803888 7 C 3.000152 2.964529 3.082777 3.605681 4.136157 8 H 3.464210 3.229259 3.359852 4.343541 4.933611 9 C 3.274186 3.077637 3.753973 3.559455 4.218802 10 H 3.906451 3.418584 4.458050 4.290284 5.084810 11 C 3.605870 4.046314 4.136501 3.000228 3.082960 12 H 4.343769 4.841998 4.934039 3.464371 3.360237 13 C 3.559500 3.628694 4.218891 3.274268 3.754128 14 H 4.290292 4.201206 5.084844 3.906618 4.458356 15 H 2.897420 3.233297 2.749418 3.371267 3.634035 16 H 3.371515 4.010918 3.634496 2.897372 2.749354 6 7 8 9 10 6 H 0.000000 7 C 4.046229 0.000000 8 H 4.841945 1.079931 0.000000 9 C 3.628735 1.335822 2.127372 0.000000 10 H 4.201367 2.111858 2.478877 1.094334 0.000000 11 C 2.964354 3.012942 4.092255 2.491543 3.405554 12 H 3.229085 4.092255 5.171124 3.481027 4.289005 13 C 3.077655 2.491542 3.481027 1.468121 2.162323 14 H 3.418733 3.405554 4.289005 2.162323 2.369065 15 H 4.010700 1.081093 1.804600 2.134099 3.097116 16 H 3.232995 2.812715 3.850836 2.799975 3.859250 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 C 1.335821 2.127372 0.000000 14 H 2.111858 2.478877 1.094334 0.000000 15 H 2.812714 3.850835 2.799975 3.859250 0.000000 16 H 1.081093 1.804600 2.134099 3.097116 2.237880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794015 2.5685452 1.8299365 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5441590331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731918959269E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-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 -0.001626807 -0.000008374 -0.000364685 2 1 -0.000097511 0.000005361 0.000000771 3 1 -0.000179417 0.000004664 -0.000060263 4 6 -0.001626932 0.000011463 -0.000364615 5 1 -0.000179445 -0.000004340 -0.000060258 6 1 -0.000097542 -0.000005163 0.000000779 7 6 0.000921856 0.000016639 0.000241338 8 1 0.000086537 0.000002139 0.000028154 9 6 0.000757817 -0.000000288 0.000123790 10 1 0.000057553 -0.000000503 0.000008032 11 6 0.000921578 -0.000018392 0.000241227 12 1 0.000086497 -0.000002300 0.000028138 13 6 0.000757699 -0.000001146 0.000123728 14 1 0.000057538 0.000000396 0.000008025 15 1 0.000080300 0.000002730 0.000022924 16 1 0.000080279 -0.000002885 0.000022916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626932 RMS 0.000425314 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 = 0.003973826 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53160 # 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 -1.971976 -0.662110 -0.414278 2 1 0 -1.570616 -1.257183 -1.223630 3 1 0 -2.366745 -1.260026 0.395091 4 6 0 -1.970804 0.665601 -0.414123 5 1 0 -2.364519 1.264024 0.395384 6 1 0 -1.568395 1.260153 -1.223337 7 6 0 0.735121 -1.506828 0.656364 8 1 0 0.753455 -2.585963 0.619013 9 6 0 1.328319 -0.735306 -0.258577 10 1 0 1.867170 -1.186420 -1.097447 11 6 0 0.737982 1.505625 0.656145 12 1 0 0.758365 2.584718 0.618636 13 6 0 1.329712 0.732844 -0.258685 14 1 0 1.869416 1.182811 -1.097622 15 1 0 0.188518 -1.118533 1.504412 16 1 0 0.190647 1.118493 1.504252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081782 0.000000 3 H 1.080937 1.803909 0.000000 4 C 1.327712 2.124277 2.125944 0.000000 5 H 2.125944 3.099674 2.524052 1.080937 0.000000 6 H 2.124277 2.517337 3.099674 1.081782 1.803909 7 C 3.031203 2.985486 3.122619 3.631449 4.165753 8 H 3.492402 3.249969 3.397631 4.365962 4.959251 9 C 3.304776 3.099598 3.788946 3.587610 4.249946 10 H 3.934547 3.440829 4.489891 4.315896 5.112770 11 C 3.631632 4.061562 4.166090 3.031276 3.122800 12 H 4.366184 4.855749 4.959672 3.492558 3.398011 13 C 3.587652 3.647359 4.250029 3.304858 3.789103 14 H 4.315899 4.219392 5.112799 3.934713 4.490197 15 H 2.925309 3.248999 2.789263 3.395083 3.663950 16 H 3.395326 4.023335 3.664403 2.925259 2.789200 6 7 8 9 10 6 H 0.000000 7 C 4.061483 0.000000 8 H 4.855703 1.079937 0.000000 9 C 3.647406 1.335758 2.127338 0.000000 10 H 4.219559 2.111883 2.478975 1.094334 0.000000 11 C 2.985311 3.012454 4.091785 2.491382 3.405474 12 H 3.249792 4.091785 5.170683 3.480934 4.289040 13 C 3.099618 2.491382 3.480934 1.468150 2.162396 14 H 3.440978 3.405474 4.289040 2.162396 2.369232 15 H 4.023122 1.081079 1.804559 2.134043 3.097120 16 H 3.248697 2.812059 3.850116 2.799720 3.859040 11 12 13 14 15 11 C 0.000000 12 H 1.079937 0.000000 13 C 1.335757 2.127338 0.000000 14 H 2.111883 2.478975 1.094334 0.000000 15 H 2.812059 3.850116 2.799720 3.859040 0.000000 16 H 1.081079 1.804559 2.134043 3.097120 2.237028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792692 2.5225856 1.8067981 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2651477110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729710517712E-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=9.67D-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 -0.001385111 -0.000011920 -0.000285272 2 1 -0.000078412 0.000007605 0.000012724 3 1 -0.000158199 0.000006891 -0.000059449 4 6 -0.001385209 0.000014553 -0.000285209 5 1 -0.000158227 -0.000006604 -0.000059445 6 1 -0.000078443 -0.000007445 0.000012729 7 6 0.000751199 0.000012834 0.000172679 8 1 0.000069467 0.000001610 0.000020176 9 6 0.000682331 0.000000948 0.000114409 10 1 0.000056394 -0.000000487 0.000009996 11 6 0.000750962 -0.000014268 0.000172584 12 1 0.000069432 -0.000001740 0.000020162 13 6 0.000682228 -0.000002238 0.000114360 14 1 0.000056381 0.000000383 0.000009989 15 1 0.000062613 0.000002167 0.000014786 16 1 0.000062596 -0.000002289 0.000014780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385209 RMS 0.000360587 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 = 0.006553992 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79286 # 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 -1.992556 -0.662068 -0.418298 2 1 0 -1.582030 -1.257191 -1.223038 3 1 0 -2.396260 -1.259951 0.386713 4 6 0 -1.991386 0.665599 -0.418142 5 1 0 -2.394037 1.264003 0.387008 6 1 0 -1.579812 1.260185 -1.222743 7 6 0 0.746062 -1.506615 0.658665 8 1 0 0.765374 -2.585771 0.622222 9 6 0 1.338665 -0.735327 -0.256778 10 1 0 1.877768 -1.186506 -1.095452 11 6 0 0.748919 1.505391 0.658444 12 1 0 0.770279 2.584503 0.621842 13 6 0 1.340056 0.732845 -0.256887 14 1 0 1.880012 1.182878 -1.095629 15 1 0 0.198573 -1.118165 1.506059 16 1 0 0.200698 1.118105 1.505897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081808 0.000000 3 H 1.080964 1.803961 0.000000 4 C 1.327667 2.124276 2.125901 0.000000 5 H 2.125901 3.099681 2.523955 1.080964 0.000000 6 H 2.124276 2.517377 3.099681 1.081808 1.803961 7 C 3.061558 3.003836 3.163698 3.656726 4.196468 8 H 3.519871 3.268091 3.436451 4.387880 4.985777 9 C 3.335939 3.120330 3.826091 3.616334 4.283088 10 H 3.963960 3.462871 4.524326 4.342741 5.143054 11 C 3.656903 4.074943 4.196798 3.061628 3.163878 12 H 4.388094 4.867808 4.986189 3.520022 3.436825 13 C 3.616371 3.665007 4.283167 3.336021 3.826250 14 H 4.342739 4.237441 5.143078 3.964125 4.524632 15 H 2.951647 3.261571 2.829523 3.417643 3.694405 16 H 3.417881 4.033266 3.694850 2.951597 2.829462 6 7 8 9 10 6 H 0.000000 7 C 4.074870 0.000000 8 H 4.867769 1.079944 0.000000 9 C 3.665059 1.335702 2.127310 0.000000 10 H 4.237613 2.111908 2.479066 1.094335 0.000000 11 C 3.003661 3.012008 4.091356 2.491234 3.405402 12 H 3.267910 4.091356 5.170277 3.480849 4.289073 13 C 3.120352 2.491234 3.480849 1.468172 2.162460 14 H 3.463021 3.405402 4.289073 2.162460 2.369385 15 H 4.033059 1.081071 1.804522 2.134003 3.097132 16 H 3.261270 2.811473 3.849473 2.799500 3.858862 11 12 13 14 15 11 C 0.000000 12 H 1.079944 0.000000 13 C 1.335702 2.127310 0.000000 14 H 2.111908 2.479066 1.094335 0.000000 15 H 2.811473 3.849472 2.799500 3.858862 0.000000 16 H 1.081071 1.804522 2.134003 3.097132 2.236271 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799714 2.4778892 1.7838638 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9918345108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727833556529E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-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 -0.001177991 -0.000017285 -0.000218708 2 1 -0.000062750 0.000011132 0.000026664 3 1 -0.000138919 0.000010448 -0.000062575 4 6 -0.001178061 0.000019528 -0.000218649 5 1 -0.000138950 -0.000010194 -0.000062575 6 1 -0.000062785 -0.000011004 0.000026667 7 6 0.000608636 0.000008403 0.000115983 8 1 0.000055718 0.000001097 0.000013783 9 6 0.000613177 0.000001489 0.000105551 10 1 0.000054734 -0.000000343 0.000011682 11 6 0.000608438 -0.000009572 0.000115902 12 1 0.000055690 -0.000001201 0.000013771 13 6 0.000613086 -0.000002645 0.000105510 14 1 0.000054723 0.000000242 0.000011677 15 1 0.000047636 0.000001389 0.000007661 16 1 0.000047621 -0.000001483 0.000007656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178061 RMS 0.000305755 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 = 0.011437947 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05411 # 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 -2.013082 -0.662029 -0.421866 2 1 0 -1.591384 -1.257186 -1.220838 3 1 0 -2.427840 -1.259880 0.377579 4 6 0 -2.011914 0.665599 -0.421709 5 1 0 -2.425621 1.263990 0.377875 6 1 0 -1.589169 1.260201 -1.220541 7 6 0 0.756445 -1.506441 0.660378 8 1 0 0.776600 -2.585615 0.624704 9 6 0 1.349561 -0.735345 -0.254826 10 1 0 1.889808 -1.186578 -1.092740 11 6 0 0.759299 1.505197 0.660156 12 1 0 0.781499 2.584326 0.624322 13 6 0 1.350951 0.732843 -0.254936 14 1 0 1.892049 1.182927 -1.092918 15 1 0 0.207312 -1.117875 1.506652 16 1 0 0.209434 1.117797 1.506489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081849 0.000000 3 H 1.081000 1.804052 0.000000 4 C 1.327629 2.124277 2.125871 0.000000 5 H 2.125870 3.099704 2.523871 1.081000 0.000000 6 H 2.124278 2.517388 3.099704 1.081849 1.804052 7 C 3.091045 3.018841 3.206313 3.681369 4.228551 8 H 3.546522 3.283001 3.476648 4.409216 5.013442 9 C 3.367587 3.139212 3.865726 3.645546 4.318525 10 H 3.994718 3.484263 4.561721 4.370843 5.175994 11 C 3.681540 4.085904 4.228872 3.091113 3.206490 12 H 4.409423 4.877746 5.013847 3.546667 3.477016 13 C 3.645580 3.681103 4.318598 3.367669 3.865885 14 H 4.370838 4.254976 5.176013 3.994881 4.562026 15 H 2.976092 3.270155 2.870366 3.438650 3.725554 16 H 3.438882 4.040025 3.725990 2.976041 2.870306 6 7 8 9 10 6 H 0.000000 7 C 4.085838 0.000000 8 H 4.877714 1.079951 0.000000 9 C 3.681161 1.335655 2.127289 0.000000 10 H 4.255154 2.111930 2.479144 1.094338 0.000000 11 C 3.018666 3.011640 4.091003 2.491111 3.405341 12 H 3.282818 4.091003 5.169943 3.480778 4.289098 13 C 3.139237 2.491111 3.480777 1.468189 2.162512 14 H 3.484414 3.405341 4.289098 2.162512 2.369505 15 H 4.039823 1.081069 1.804490 2.133980 3.097152 16 H 3.269854 2.811006 3.848959 2.799332 3.858729 11 12 13 14 15 11 C 0.000000 12 H 1.079951 0.000000 13 C 1.335655 2.127289 0.000000 14 H 2.111930 2.479144 1.094338 0.000000 15 H 2.811006 3.848959 2.799332 3.858729 0.000000 16 H 1.081069 1.804489 2.133980 3.097152 2.235673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815770 2.4345977 1.7612061 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7255120839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726233879543E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001536 -0.000025633 -0.000162993 2 1 -0.000051236 0.000016706 0.000044206 3 1 -0.000120376 0.000016119 -0.000071013 4 6 -0.001001578 0.000027542 -0.000162939 5 1 -0.000120414 -0.000015896 -0.000071014 6 1 -0.000051276 -0.000016604 0.000044205 7 6 0.000490095 0.000005325 0.000069142 8 1 0.000044567 0.000000737 0.000008752 9 6 0.000550829 0.000001203 0.000097344 10 1 0.000052607 -0.000000102 0.000013366 11 6 0.000489927 -0.000006272 0.000069071 12 1 0.000044542 -0.000000822 0.000008741 13 6 0.000550751 -0.000002239 0.000097314 14 1 0.000052597 0.000000006 0.000013360 15 1 0.000035256 0.000000646 0.000001231 16 1 0.000035246 -0.000000717 0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001578 RMS 0.000259732 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 = 0.020454424 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31534 # 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 -2.033440 -0.661993 -0.424909 2 1 0 -1.598036 -1.257168 -1.216567 3 1 0 -2.461876 -1.259815 0.367380 4 6 0 -2.032274 0.665602 -0.424752 5 1 0 -2.459660 1.263987 0.367678 6 1 0 -1.595824 1.260198 -1.216269 7 6 0 0.766174 -1.506307 0.661440 8 1 0 0.787080 -2.585496 0.626429 9 6 0 1.360988 -0.735362 -0.252733 10 1 0 1.903365 -1.186634 -1.089255 11 6 0 0.769025 1.505044 0.661216 12 1 0 0.791973 2.584186 0.626044 13 6 0 1.362377 0.732839 -0.252842 14 1 0 1.905604 1.182958 -1.089434 15 1 0 0.214513 -1.117662 1.506039 16 1 0 0.216632 1.117570 1.505875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081911 0.000000 3 H 1.081050 1.804193 0.000000 4 C 1.327596 2.124283 2.125855 0.000000 5 H 2.125855 3.099750 2.523803 1.081050 0.000000 6 H 2.124283 2.517367 3.099751 1.081911 1.804194 7 C 3.119433 3.029599 3.250775 3.705173 4.262256 8 H 3.572185 3.293914 3.518557 4.429827 5.042498 9 C 3.399584 3.155484 3.908181 3.675121 4.356565 10 H 4.026790 3.504425 4.602441 4.400181 5.211927 11 C 3.705338 4.093759 4.262570 3.119497 3.250950 12 H 4.430027 4.885014 5.042894 3.572325 3.518919 13 C 3.675151 3.694988 4.356633 3.399665 3.908341 14 H 4.400171 4.271519 5.211940 4.026952 4.602746 15 H 2.998247 3.273741 2.912011 3.457750 3.757568 16 H 3.457976 4.042783 3.757996 2.998195 2.911953 6 7 8 9 10 6 H 0.000000 7 C 4.093700 0.000000 8 H 4.884990 1.079960 0.000000 9 C 3.695051 1.335616 2.127273 0.000000 10 H 4.271702 2.111949 2.479210 1.094344 0.000000 11 C 3.029424 3.011351 4.090727 2.491012 3.405291 12 H 3.293727 4.090727 5.169685 3.480723 4.289117 13 C 3.155511 2.491012 3.480723 1.468202 2.162551 14 H 3.504576 3.405291 4.289117 2.162551 2.369593 15 H 4.042586 1.081074 1.804462 2.133971 3.097181 16 H 3.273440 2.810657 3.848575 2.799215 3.858642 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 C 1.335616 2.127273 0.000000 14 H 2.111949 2.479210 1.094344 0.000000 15 H 2.810657 3.848575 2.799215 3.858642 0.000000 16 H 1.081074 1.804462 2.133971 3.097181 2.235232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842185 2.3929086 1.7389387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4681243083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724862773645E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852362 -0.000038662 -0.000116403 2 1 -0.000045149 0.000025452 0.000067566 3 1 -0.000100838 0.000025041 -0.000086763 4 6 -0.000852364 0.000040288 -0.000116349 5 1 -0.000100889 -0.000024849 -0.000086768 6 1 -0.000045203 -0.000025367 0.000067562 7 6 0.000392279 0.000004322 0.000030086 8 1 0.000035505 0.000000569 0.000004825 9 6 0.000495359 -0.000000055 0.000090225 10 1 0.000050029 0.000000256 0.000015336 11 6 0.000392136 -0.000005087 0.000030025 12 1 0.000035486 -0.000000637 0.000004817 13 6 0.000495289 -0.000000873 0.000090200 14 1 0.000050021 -0.000000346 0.000015331 15 1 0.000025355 -0.000000024 -0.000004843 16 1 0.000025345 -0.000000028 -0.000004847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852364 RMS 0.000221747 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 = 0.036609509 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57653 # 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 -2.053470 -0.661960 -0.427349 2 1 0 -1.601280 -1.257134 -1.209666 3 1 0 -2.498726 -1.259756 0.355727 4 6 0 -2.052305 0.665607 -0.427190 5 1 0 -2.496514 1.263996 0.356027 6 1 0 -1.599072 1.260173 -1.209366 7 6 0 0.775134 -1.506204 0.661788 8 1 0 0.796728 -2.585408 0.627364 9 6 0 1.372892 -0.735378 -0.250516 10 1 0 1.918463 -1.186677 -1.084955 11 6 0 0.777982 1.504924 0.661562 12 1 0 0.801616 2.584079 0.626977 13 6 0 1.374280 0.732832 -0.250626 14 1 0 1.920700 1.182974 -1.085135 15 1 0 0.219963 -1.117509 1.504076 16 1 0 0.222080 1.117406 1.503911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082002 0.000000 3 H 1.081120 1.804403 0.000000 4 C 1.327567 2.124293 2.125858 0.000000 5 H 2.125858 3.099828 2.523754 1.081120 0.000000 6 H 2.124294 2.517307 3.099828 1.082002 1.804403 7 C 3.146421 3.035082 3.297359 3.727875 4.297811 8 H 3.596623 3.299915 3.562465 4.449514 5.073162 9 C 3.431708 3.168265 3.953724 3.704855 4.397465 10 H 4.060052 3.522657 4.646770 4.430644 5.251119 11 C 3.728033 4.097725 4.298117 3.146484 3.297532 12 H 4.449707 4.888976 5.073550 3.596758 3.562821 13 C 3.704881 3.705898 4.397528 3.431789 3.953884 14 H 4.430631 4.286488 5.251128 4.060213 4.647073 15 H 3.017685 3.271211 2.954693 3.474550 3.790624 16 H 3.474771 4.040616 3.791044 3.017632 2.954636 6 7 8 9 10 6 H 0.000000 7 C 4.097671 0.000000 8 H 4.888959 1.079969 0.000000 9 C 3.705966 1.335584 2.127263 0.000000 10 H 4.286677 2.111968 2.479269 1.094353 0.000000 11 C 3.034907 3.011129 4.090517 2.490935 3.405251 12 H 3.299725 4.090517 5.169490 3.480683 4.289134 13 C 3.168294 2.490935 3.480682 1.468211 2.162581 14 H 3.522809 3.405251 4.289134 2.162581 2.369652 15 H 4.040424 1.081086 1.804441 2.133978 3.097220 16 H 3.270909 2.810404 3.848296 2.799141 3.858593 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 C 1.335584 2.127263 0.000000 14 H 2.111968 2.479269 1.094353 0.000000 15 H 2.810404 3.848296 2.799141 3.858593 0.000000 16 H 1.081086 1.804441 2.133978 3.097220 2.234916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880632 2.3530904 1.7172197 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2222991615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723675919446E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 -0.000727563 -0.000058529 -0.000077494 2 1 -0.000046487 0.000038809 0.000099391 3 1 -0.000077914 0.000038669 -0.000112293 4 6 -0.000727518 0.000059918 -0.000077440 5 1 -0.000077988 -0.000038511 -0.000112302 6 1 -0.000046562 -0.000038731 0.000099382 7 6 0.000312545 0.000005483 -0.000003024 8 1 0.000028173 0.000000584 0.000001760 9 6 0.000446593 -0.000002461 0.000084706 10 1 0.000047000 0.000000773 0.000017849 11 6 0.000312421 -0.000006100 -0.000003076 12 1 0.000028155 -0.000000638 0.000001752 13 6 0.000446537 0.000001629 0.000084687 14 1 0.000046992 -0.000000857 0.000017845 15 1 0.000017811 -0.000000686 -0.000010871 16 1 0.000017805 0.000000647 -0.000010874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727563 RMS 0.000191550 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 = 0.064312900 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83768 # 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 -2.072959 -0.661929 -0.429108 2 1 0 -1.600454 -1.257082 -1.199521 3 1 0 -2.538611 -1.259705 0.342163 4 6 0 -2.071796 0.665613 -0.428949 5 1 0 -2.536401 1.264019 0.342465 6 1 0 -1.598248 1.260121 -1.199219 7 6 0 0.783205 -1.506126 0.661368 8 1 0 0.805447 -2.585343 0.627489 9 6 0 1.385175 -0.735393 -0.248203 10 1 0 1.935037 -1.186711 -1.079826 11 6 0 0.786049 1.504830 0.661142 12 1 0 0.810330 2.583998 0.627100 13 6 0 1.386561 0.732824 -0.248314 14 1 0 1.937272 1.182978 -1.080006 15 1 0 0.223491 -1.117401 1.500656 16 1 0 0.225605 1.117289 1.500490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082129 0.000000 3 H 1.081216 1.804698 0.000000 4 C 1.327543 2.124311 2.125884 0.000000 5 H 2.125883 3.099946 2.523725 1.081216 0.000000 6 H 2.124311 2.517204 3.099946 1.082129 1.804698 7 C 3.171668 3.034264 3.346203 3.749169 4.335341 8 H 3.619550 3.300092 3.608525 4.468032 5.105563 9 C 3.463642 3.176656 4.002441 3.734452 4.441317 10 H 4.094248 3.538217 4.694775 4.462002 5.293652 11 C 3.749322 4.097025 4.335639 3.171728 3.346373 12 H 4.468218 4.888999 5.105942 3.619680 3.608873 13 C 3.734475 3.713054 4.441375 3.463723 4.002601 14 H 4.461984 4.299265 5.293656 4.094407 4.695076 15 H 3.033995 3.261478 2.998593 3.488675 3.824861 16 H 3.488892 4.032640 3.825273 3.033941 2.998538 6 7 8 9 10 6 H 0.000000 7 C 4.096977 0.000000 8 H 4.888988 1.079978 0.000000 9 C 3.713128 1.335559 2.127260 0.000000 10 H 4.299459 2.111989 2.479328 1.094364 0.000000 11 C 3.034088 3.010957 4.090358 2.490875 3.405222 12 H 3.299899 4.090358 5.169344 3.480655 4.289150 13 C 3.176687 2.490875 3.480655 1.468218 2.162604 14 H 3.538370 3.405222 4.289150 2.162604 2.369690 15 H 4.032452 1.081107 1.804425 2.133998 3.097270 16 H 3.261176 2.810222 3.848095 2.799100 3.858576 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 C 1.335559 2.127260 0.000000 14 H 2.111989 2.479328 1.094364 0.000000 15 H 2.810222 3.848095 2.799100 3.858575 0.000000 16 H 1.081107 1.804425 2.133998 3.097270 2.234690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932768 2.3154749 1.6962485 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9912310726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722632640481E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624632 -0.000087314 -0.000045118 2 1 -0.000057773 0.000058172 0.000141881 3 1 -0.000048734 0.000058400 -0.000149660 4 6 -0.000624525 0.000088508 -0.000045061 5 1 -0.000048840 -0.000058284 -0.000149674 6 1 -0.000057880 -0.000058085 0.000141866 7 6 0.000248701 0.000008603 -0.000031578 8 1 0.000022291 0.000000752 -0.000000650 9 6 0.000404278 -0.000006037 0.000081129 10 1 0.000043545 0.000001474 0.000021040 11 6 0.000248587 -0.000009101 -0.000031624 12 1 0.000022276 -0.000000795 -0.000000656 13 6 0.000404235 0.000005287 0.000081114 14 1 0.000043536 -0.000001550 0.000021036 15 1 0.000012470 -0.000001399 -0.000017022 16 1 0.000012465 0.000001369 -0.000017023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624632 RMS 0.000169695 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 = 0.105956792 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09880 # 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 -2.091670 -0.661901 -0.430140 2 1 0 -1.595131 -1.257009 -1.185560 3 1 0 -2.581460 -1.259661 0.326222 4 6 0 -2.090508 0.665621 -0.429980 5 1 0 -2.579253 1.264054 0.326525 6 1 0 -1.592927 1.260040 -1.185256 7 6 0 0.790287 -1.506067 0.660163 8 1 0 0.813155 -2.585297 0.626804 9 6 0 1.397683 -0.735408 -0.245828 10 1 0 1.952894 -1.186739 -1.073900 11 6 0 0.793128 1.504757 0.659935 12 1 0 0.818031 2.583937 0.626413 13 6 0 1.399067 0.732816 -0.245940 14 1 0 1.955126 1.182973 -1.074082 15 1 0 0.225027 -1.117322 1.495754 16 1 0 0.227139 1.117206 1.495587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082296 0.000000 3 H 1.081339 1.805086 0.000000 4 C 1.327522 2.124336 2.125931 0.000000 5 H 2.125931 3.100106 2.523717 1.081339 0.000000 6 H 2.124336 2.517050 3.100106 1.082296 1.805086 7 C 3.194848 3.026374 3.397192 3.768769 4.374778 8 H 3.640685 3.293759 3.656648 4.485144 5.139660 9 C 3.494991 3.179952 4.054092 3.763545 4.487923 10 H 4.128969 3.550477 4.746159 4.493882 5.339282 11 C 3.768916 4.091085 4.375068 3.194906 3.397360 12 H 4.485324 4.884614 5.140030 3.640811 3.656988 13 C 3.763564 3.715845 4.487976 3.495071 4.054252 14 H 4.493861 4.309322 5.339282 4.129126 4.746458 15 H 3.046894 3.243752 3.043754 3.499863 3.860316 16 H 3.500075 4.018222 3.860718 3.046839 3.043699 6 7 8 9 10 6 H 0.000000 7 C 4.091043 0.000000 8 H 4.884610 1.079988 0.000000 9 C 3.715924 1.335539 2.127264 0.000000 10 H 4.309522 2.112014 2.479389 1.094378 0.000000 11 C 3.026198 3.010825 4.090237 2.490829 3.405201 12 H 3.293564 4.090237 5.169236 3.480639 4.289169 13 C 3.179986 2.490829 3.480639 1.468224 2.162621 14 H 3.550631 3.405201 4.289169 2.162621 2.369713 15 H 4.018037 1.081135 1.804416 2.134031 3.097332 16 H 3.243449 2.810094 3.847951 2.799085 3.858582 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 C 1.335539 2.127264 0.000000 14 H 2.112013 2.479389 1.094378 0.000000 15 H 2.810094 3.847951 2.799085 3.858582 0.000000 16 H 1.081135 1.804416 2.134031 3.097332 2.234529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999779 2.2804007 1.6762395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7782162601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721695867684E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541274 -0.000125705 -0.000018429 2 1 -0.000081151 0.000083998 0.000194947 3 1 -0.000010845 0.000084687 -0.000198677 4 6 -0.000541093 0.000126740 -0.000018369 5 1 -0.000010996 -0.000084625 -0.000198698 6 1 -0.000081301 -0.000083884 0.000194925 7 6 0.000198807 0.000013195 -0.000056324 8 1 0.000017648 0.000001027 -0.000002550 9 6 0.000368108 -0.000010562 0.000079458 10 1 0.000039777 0.000002327 0.000024794 11 6 0.000198700 -0.000013601 -0.000056362 12 1 0.000017634 -0.000001062 -0.000002556 13 6 0.000368077 0.000009884 0.000079445 14 1 0.000039768 -0.000002395 0.000024790 15 1 0.000009071 -0.000002171 -0.000023197 16 1 0.000009069 0.000002146 -0.000023197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541274 RMS 0.000157516 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 = 0.169363885 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35989 # 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 -2.109400 -0.661875 -0.430447 2 1 0 -1.585345 -1.256914 -1.167397 3 1 0 -2.626818 -1.259625 0.307509 4 6 0 -2.108239 0.665629 -0.430286 5 1 0 -2.624613 1.264103 0.307814 6 1 0 -1.583144 1.259929 -1.167092 7 6 0 0.796349 -1.506023 0.658210 8 1 0 0.819825 -2.585266 0.625359 9 6 0 1.410231 -0.735422 -0.243428 10 1 0 1.971714 -1.186761 -1.067276 11 6 0 0.799187 1.504700 0.657981 12 1 0 0.824696 2.583892 0.624966 13 6 0 1.411614 0.732806 -0.243540 14 1 0 1.973943 1.182962 -1.067459 15 1 0 0.224666 -1.117268 1.489460 16 1 0 0.226777 1.117150 1.489294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082497 0.000000 3 H 1.081483 1.805553 0.000000 4 C 1.327504 2.124364 2.125998 0.000000 5 H 2.125998 3.100299 2.523729 1.081483 0.000000 6 H 2.124364 2.516844 3.100299 1.082497 1.805553 7 C 3.215763 3.011206 3.449895 3.786492 4.415807 8 H 3.659851 3.280752 3.706440 4.500695 5.175194 9 C 3.525364 3.177916 4.108052 3.791767 4.536732 10 H 4.163718 3.559159 4.800192 4.525828 5.387377 11 C 3.786634 4.079768 4.416088 3.215819 3.450059 12 H 4.500869 4.875721 5.175554 3.659973 3.706772 13 C 3.791782 3.714063 4.536780 3.525444 4.108211 14 H 4.525803 4.316424 5.387372 4.163873 4.800487 15 H 3.056353 3.217846 3.090023 3.508076 3.896872 16 H 3.508284 3.997245 3.897266 3.056298 3.089970 6 7 8 9 10 6 H 0.000000 7 C 4.079731 0.000000 8 H 4.875722 1.079999 0.000000 9 C 3.714146 1.335525 2.127274 0.000000 10 H 4.316628 2.112039 2.479451 1.094393 0.000000 11 C 3.011031 3.010724 4.090148 2.490795 3.405187 12 H 3.280556 4.090148 5.169161 3.480633 4.289191 13 C 3.177953 2.490795 3.480633 1.468229 2.162636 14 H 3.559315 3.405186 4.289191 2.162636 2.369724 15 H 3.997063 1.081170 1.804412 2.134074 3.097403 16 H 3.217543 2.810008 3.847853 2.799091 3.858609 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 C 1.335525 2.127274 0.000000 14 H 2.112039 2.479451 1.094393 0.000000 15 H 2.810008 3.847853 2.799091 3.858608 0.000000 16 H 1.081170 1.804412 2.134074 3.097403 2.234419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081900 2.2480977 1.6573657 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5857413763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720833110338E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-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=8.82D-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=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475255 -0.000171393 0.000003126 2 1 -0.000116757 0.000114733 0.000254259 3 1 0.000036213 0.000115956 -0.000254967 4 6 -0.000474993 0.000172301 0.000003187 5 1 0.000036009 -0.000115963 -0.000254998 6 1 -0.000116959 -0.000114571 0.000254226 7 6 0.000161004 0.000018422 -0.000077255 8 1 0.000014070 0.000001341 -0.000004037 9 6 0.000337724 -0.000015442 0.000079176 10 1 0.000035942 0.000003229 0.000028681 11 6 0.000160901 -0.000018757 -0.000077284 12 1 0.000014054 -0.000001369 -0.000004043 13 6 0.000337704 0.000014824 0.000079164 14 1 0.000035928 -0.000003287 0.000028673 15 1 0.000007207 -0.000002934 -0.000028956 16 1 0.000007209 0.000002910 -0.000028951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475255 RMS 0.000155791 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 = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.248054457 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62100 # 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 -2.126056 -0.661851 -0.430101 2 1 0 -1.571715 -1.256797 -1.144959 3 1 0 -2.673877 -1.259596 0.285803 4 6 0 -2.124897 0.665636 -0.429940 5 1 0 -2.671674 1.264163 0.286109 6 1 0 -1.569517 1.259787 -1.144653 7 6 0 0.801458 -1.505991 0.655609 8 1 0 0.825526 -2.585248 0.623256 9 6 0 1.422648 -0.735436 -0.241033 10 1 0 1.991108 -1.186780 -1.060100 11 6 0 0.804294 1.504657 0.655380 12 1 0 0.830393 2.583862 0.622861 13 6 0 1.424028 0.732797 -0.241146 14 1 0 1.993332 1.182946 -1.060285 15 1 0 0.222692 -1.117234 1.481994 16 1 0 0.224803 1.117118 1.481829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082717 0.000000 3 H 1.081631 1.806059 0.000000 4 C 1.327488 2.124386 2.126073 0.000000 5 H 2.126073 3.100501 2.523761 1.081631 0.000000 6 H 2.124386 2.516586 3.100501 1.082717 1.806059 7 C 3.234451 2.989329 3.503630 3.802359 4.457907 8 H 3.677071 3.261614 3.757267 4.514694 5.211722 9 C 3.554498 3.170979 4.163390 3.818869 4.586910 10 H 4.198034 3.564521 4.855805 4.557416 5.436997 11 C 3.802496 4.063529 4.458179 3.234506 3.503791 12 H 4.514861 4.862712 5.212071 3.677188 3.757590 13 C 3.818880 3.708078 4.586953 3.554577 4.163547 14 H 4.557386 4.320772 5.436985 4.198184 4.856095 15 H 3.062695 3.184377 3.137077 3.513587 3.934279 16 H 3.513793 3.970260 3.934666 3.062643 3.137029 6 7 8 9 10 6 H 0.000000 7 C 4.063495 0.000000 8 H 4.862718 1.080010 0.000000 9 C 3.708166 1.335514 2.127287 0.000000 10 H 4.320983 2.112065 2.479511 1.094408 0.000000 11 C 2.989157 3.010649 4.090086 2.490770 3.405178 12 H 3.261418 4.090086 5.169112 3.480635 4.289214 13 C 3.171018 2.490770 3.480635 1.468234 2.162647 14 H 3.564676 3.405177 4.289214 2.162647 2.369727 15 H 3.970078 1.081210 1.804413 2.134124 3.097478 16 H 3.184077 2.809959 3.847795 2.799114 3.858650 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 C 1.335514 2.127287 0.000000 14 H 2.112065 2.479511 1.094408 0.000000 15 H 2.809959 3.847795 2.799114 3.858650 0.000000 16 H 1.081210 1.804413 2.134124 3.097478 2.234353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178120 2.2185580 1.6396879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4144151745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720018288112E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424312 -0.000218761 0.000019803 2 1 -0.000161492 0.000146570 0.000311310 3 1 0.000089714 0.000148406 -0.000310020 4 6 -0.000423967 0.000219569 0.000019869 5 1 0.000089455 -0.000148496 -0.000310063 6 1 -0.000161747 -0.000146341 0.000311263 7 6 0.000133490 0.000023250 -0.000093765 8 1 0.000011398 0.000001621 -0.000005169 9 6 0.000312625 -0.000019877 0.000079455 10 1 0.000032336 0.000004029 0.000032055 11 6 0.000133396 -0.000023528 -0.000093776 12 1 0.000011385 -0.000001643 -0.000005175 13 6 0.000312603 0.000019302 0.000079430 14 1 0.000032325 -0.000004076 0.000032039 15 1 0.000006395 -0.000003577 -0.000033636 16 1 0.000006396 0.000003552 -0.000033620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424312 RMS 0.000162530 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332846944 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88214 # 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 -2.141714 -0.661829 -0.429235 2 1 0 -1.555371 -1.256661 -1.118527 3 1 0 -2.721657 -1.259574 0.261111 4 6 0 -2.140556 0.665644 -0.429074 5 1 0 -2.719456 1.264232 0.261417 6 1 0 -1.553176 1.259619 -1.118222 7 6 0 0.805791 -1.505970 0.652511 8 1 0 0.830431 -2.585241 0.620640 9 6 0 1.434823 -0.735450 -0.238662 10 1 0 2.010706 -1.186796 -1.052546 11 6 0 0.808625 1.504627 0.652282 12 1 0 0.835291 2.583846 0.620243 13 6 0 1.436201 0.732789 -0.238776 14 1 0 2.012924 1.182926 -1.052735 15 1 0 0.219542 -1.117222 1.473664 16 1 0 0.221655 1.117108 1.473501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081763 1.806552 0.000000 4 C 1.327473 2.124392 2.126146 0.000000 5 H 2.126146 3.100684 2.523807 1.081763 0.000000 6 H 2.124392 2.516281 3.100684 1.082934 1.806553 7 C 3.251235 2.962062 3.557638 3.816633 4.500482 8 H 3.692613 3.237572 3.808409 4.527352 5.248731 9 C 3.582366 3.160234 4.219099 3.844821 4.637547 10 H 4.231630 3.567371 4.911848 4.588379 5.487119 11 C 3.816767 4.043383 4.500745 3.251290 3.557797 12 H 4.527512 4.846450 5.249069 3.692727 3.808722 13 C 3.844828 3.698834 4.637583 3.582445 4.219255 14 H 4.588342 4.323036 5.487099 4.231776 4.912130 15 H 3.066583 3.144711 3.184525 3.516970 3.972225 16 H 3.517177 3.938427 3.972605 3.066538 3.184483 6 7 8 9 10 6 H 0.000000 7 C 4.043353 0.000000 8 H 4.846460 1.080023 0.000000 9 C 3.698927 1.335504 2.127303 0.000000 10 H 4.323253 2.112087 2.479567 1.094424 0.000000 11 C 2.961894 3.010598 4.090049 2.490753 3.405172 12 H 3.237377 4.090049 5.169089 3.480643 4.289238 13 C 3.160277 2.490753 3.480643 1.468240 2.162657 14 H 3.567525 3.405172 4.289238 2.162657 2.369723 15 H 3.938245 1.081252 1.804416 2.134178 3.097555 16 H 3.144418 2.809943 3.847775 2.799152 3.858704 11 12 13 14 15 11 C 0.000000 12 H 1.080023 0.000000 13 C 1.335504 2.127303 0.000000 14 H 2.112087 2.479567 1.094424 0.000000 15 H 2.809943 3.847775 2.799152 3.858704 0.000000 16 H 1.081252 1.804416 2.134178 3.097555 2.234331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286255 2.1914694 1.6231113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2623282197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719233711565E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 -0.000386196 -0.000260786 0.000031652 2 1 -0.000209546 0.000174741 0.000356458 3 1 0.000144297 0.000177290 -0.000354240 4 6 -0.000385785 0.000261519 0.000031719 5 1 0.000143990 -0.000177468 -0.000354295 6 1 -0.000209845 -0.000174435 0.000356398 7 6 0.000114714 0.000026814 -0.000105026 8 1 0.000009531 0.000001806 -0.000005951 9 6 0.000291963 -0.000023171 0.000079451 10 1 0.000029195 0.000004598 0.000034350 11 6 0.000114629 -0.000027051 -0.000105017 12 1 0.000009518 -0.000001825 -0.000005956 13 6 0.000291941 0.000022630 0.000079414 14 1 0.000029183 -0.000004637 0.000034324 15 1 0.000006203 -0.000004001 -0.000036654 16 1 0.000006206 0.000003974 -0.000036627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386196 RMS 0.000172963 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419906193 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 -2.141324 -0.661830 -0.429171 2 1 0 -1.554021 -1.256641 -1.116466 3 1 0 -2.722229 -1.259564 0.259164 4 6 0 -2.140166 0.665644 -0.429010 5 1 0 -2.720029 1.264224 0.259470 6 1 0 -1.551826 1.259597 -1.116161 7 6 0 0.805741 -1.505967 0.652563 8 1 0 0.830353 -2.585240 0.620681 9 6 0 1.434457 -0.735450 -0.238786 10 1 0 2.010034 -1.186798 -1.052838 11 6 0 0.808575 1.504625 0.652334 12 1 0 0.835214 2.583844 0.620284 13 6 0 1.435835 0.732790 -0.238901 14 1 0 2.012251 1.182929 -1.053027 15 1 0 0.219824 -1.117219 1.473905 16 1 0 0.221938 1.117106 1.473742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082173 0.000000 3 H 1.080992 1.804737 0.000000 4 C 1.327475 2.123992 2.125749 0.000000 5 H 2.125749 3.099602 2.523789 1.080992 0.000000 6 H 2.123992 2.516239 3.099602 1.082173 1.804738 7 C 3.250832 2.959747 3.558377 3.816289 4.501059 8 H 3.692229 3.235443 3.809061 4.527039 5.249195 9 C 3.581602 3.158000 4.219086 3.844110 4.637532 10 H 4.230640 3.565307 4.911309 4.587467 5.486633 11 C 3.816423 4.041671 4.501322 3.250887 3.558536 12 H 4.527199 4.845005 5.249533 3.692342 3.809374 13 C 3.844117 3.696917 4.637569 3.581680 4.219241 14 H 4.587430 4.321322 5.486613 4.230786 4.911591 15 H 3.066610 3.142608 3.186147 3.516993 3.973520 16 H 3.517200 3.936735 3.973900 3.066564 3.186105 6 7 8 9 10 6 H 0.000000 7 C 4.041640 0.000000 8 H 4.845014 1.080024 0.000000 9 C 3.697011 1.335472 2.127286 0.000000 10 H 4.321539 2.112009 2.479506 1.094387 0.000000 11 C 2.959579 3.010594 4.090045 2.490735 3.405124 12 H 3.235249 4.090045 5.169086 3.480634 4.289205 13 C 3.158043 2.490735 3.480634 1.468241 2.162641 14 H 3.565461 3.405124 4.289205 2.162641 2.369728 15 H 3.936552 1.081215 1.804389 2.134102 3.097437 16 H 3.142315 2.809924 3.847758 2.799093 3.858609 11 12 13 14 15 11 C 0.000000 12 H 1.080024 0.000000 13 C 1.335472 2.127286 0.000000 14 H 2.112009 2.479506 1.094387 0.000000 15 H 2.809924 3.847759 2.799093 3.858609 0.000000 16 H 1.081215 1.804389 2.134102 3.097437 2.234326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288315 2.1922455 1.6235064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2736276606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719218878157E-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 -0.000389156 0.000000052 0.000027713 2 1 0.000037608 0.000000732 0.000063617 3 1 -0.000103260 0.000000457 -0.000059030 4 6 -0.000389191 0.000000689 0.000027704 5 1 -0.000103266 -0.000000259 -0.000059032 6 1 0.000037601 -0.000000806 0.000063614 7 6 0.000103970 0.000000425 -0.000083721 8 1 0.000009908 0.000000003 -0.000006031 9 6 0.000306587 -0.000000408 0.000059557 10 1 0.000041759 -0.000000017 0.000016380 11 6 0.000103936 -0.000000645 -0.000083711 12 1 0.000009896 -0.000000023 -0.000006035 13 6 0.000306521 -0.000000153 0.000059525 14 1 0.000041741 -0.000000057 0.000016369 15 1 -0.000007332 -0.000000016 -0.000018464 16 1 -0.000007323 0.000000024 -0.000018455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389191 RMS 0.000109869 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 = 0.0007626897 Magnitude of analytic gradient = 0.0007611954 Magnitude of difference = 0.0000048380 Angle between gradients (degrees)= 0.3460 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692693688 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14334 # 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 -2.156629 -0.661807 -0.428007 2 1 0 -1.537817 -1.256511 -1.088704 3 1 0 -2.769173 -1.259558 0.233704 4 6 0 -2.155473 0.665651 -0.427847 5 1 0 -2.766975 1.264308 0.234008 6 1 0 -1.535626 1.259434 -1.088400 7 6 0 0.809622 -1.505959 0.649089 8 1 0 0.834802 -2.585246 0.617675 9 6 0 1.446741 -0.735464 -0.236327 10 1 0 2.030226 -1.186810 -1.044800 11 6 0 0.812455 1.504608 0.648861 12 1 0 0.839658 2.583841 0.617276 13 6 0 1.448116 0.732781 -0.236443 14 1 0 2.032434 1.182906 -1.044995 15 1 0 0.215759 -1.117231 1.464819 16 1 0 0.217878 1.117122 1.464662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083106 0.000000 3 H 1.081840 1.806933 0.000000 4 C 1.327459 2.124367 2.126195 0.000000 5 H 2.126195 3.100793 2.523867 1.081840 0.000000 6 H 2.124367 2.515946 3.100793 1.083106 1.806933 7 C 3.266707 2.931317 3.611236 3.829813 4.542985 8 H 3.706983 3.210387 3.859212 4.539073 5.285741 9 C 3.609216 3.147320 4.274287 3.869851 4.687825 10 H 4.264483 3.568994 4.967302 4.618692 5.536828 11 C 3.829943 4.020782 4.543239 3.266763 3.611393 12 H 4.539227 4.828152 5.286066 3.707093 3.859516 13 C 3.869853 3.687740 4.687854 3.609293 4.274440 14 H 4.618646 4.324275 5.536797 4.264620 4.967575 15 H 3.068945 3.100791 3.231983 3.519032 4.010401 16 H 3.519243 3.903367 4.010778 3.068910 3.231953 6 7 8 9 10 6 H 0.000000 7 C 4.020753 0.000000 8 H 4.828166 1.080037 0.000000 9 C 3.687840 1.335495 2.127318 0.000000 10 H 4.324501 2.112106 2.479614 1.094439 0.000000 11 C 2.931155 3.010569 4.090034 2.490743 3.405171 12 H 3.210196 4.090034 5.169089 3.480657 4.289261 13 C 3.147366 2.490743 3.480657 1.468246 2.162666 14 H 3.569144 3.405171 4.289261 2.162666 2.369716 15 H 3.903180 1.081294 1.804421 2.134236 3.097631 16 H 3.100509 2.809960 3.847793 2.799204 3.858770 11 12 13 14 15 11 C 0.000000 12 H 1.080037 0.000000 13 C 1.335495 2.127318 0.000000 14 H 2.112106 2.479613 1.094439 0.000000 15 H 2.809960 3.847793 2.799204 3.858770 0.000000 16 H 1.081294 1.804421 2.134235 3.097631 2.234354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403215 2.1662279 1.6073834 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1251105175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718470484788E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358662 -0.000284944 0.000038505 2 1 -0.000246872 0.000190652 0.000374803 3 1 0.000186485 0.000193989 -0.000372629 4 6 -0.000358218 0.000285621 0.000038565 5 1 0.000186153 -0.000194242 -0.000372693 6 1 -0.000247194 -0.000190280 0.000374731 7 6 0.000103571 0.000029070 -0.000110653 8 1 0.000008361 0.000001910 -0.000006373 9 6 0.000274339 -0.000025325 0.000078885 10 1 0.000026383 0.000004936 0.000035472 11 6 0.000103503 -0.000029272 -0.000110616 12 1 0.000008350 -0.000001924 -0.000006380 13 6 0.000274310 0.000024804 0.000078823 14 1 0.000026373 -0.000004963 0.000035428 15 1 0.000006559 -0.000004215 -0.000037957 16 1 0.000006559 0.000004182 -0.000037911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374803 RMS 0.000179104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462029282 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 -2.156175 -0.661809 -0.427935 2 1 0 -1.536425 -1.256489 -1.086408 3 1 0 -2.769665 -1.259546 0.231530 4 6 0 -2.155019 0.665651 -0.427775 5 1 0 -2.767467 1.264297 0.231834 6 1 0 -1.534233 1.259410 -1.086105 7 6 0 0.809578 -1.505957 0.649165 8 1 0 0.834727 -2.585244 0.617736 9 6 0 1.446301 -0.735464 -0.236486 10 1 0 2.029406 -1.186812 -1.045178 11 6 0 0.812410 1.504606 0.648937 12 1 0 0.839583 2.583840 0.617338 13 6 0 1.447676 0.732783 -0.236602 14 1 0 2.031614 1.182909 -1.045373 15 1 0 0.216123 -1.117229 1.465140 16 1 0 0.218242 1.117120 1.464982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082276 0.000000 3 H 1.080997 1.804952 0.000000 4 C 1.327460 2.123930 2.125760 0.000000 5 H 2.125760 3.099611 2.523844 1.080997 0.000000 6 H 2.123930 2.515900 3.099612 1.082277 1.804953 7 C 3.266255 2.928852 3.611941 3.829427 4.543536 8 H 3.706552 3.208124 3.859829 4.538722 5.286180 9 C 3.608311 3.144914 4.274116 3.869007 4.687666 10 H 4.263297 3.566749 4.966524 4.617598 5.536126 11 C 3.829557 4.018967 4.543790 3.266311 3.612098 12 H 4.538876 4.826623 5.286505 3.706663 3.860132 13 C 3.869010 3.685679 4.687695 3.608388 4.274269 14 H 4.617552 4.322412 5.536095 4.263435 4.966796 15 H 3.069029 3.098582 3.233725 3.519105 4.011797 16 H 3.519315 3.901598 4.012173 3.068994 3.233694 6 7 8 9 10 6 H 0.000000 7 C 4.018938 0.000000 8 H 4.826636 1.080038 0.000000 9 C 3.685778 1.335460 2.127299 0.000000 10 H 4.322638 2.112021 2.479547 1.094399 0.000000 11 C 2.928691 3.010564 4.090030 2.490724 3.405119 12 H 3.207933 4.090030 5.169086 3.480647 4.289225 13 C 3.144960 2.490724 3.480647 1.468248 2.162648 14 H 3.566901 3.405119 4.289225 2.162648 2.369722 15 H 3.901411 1.081255 1.804393 2.134153 3.097504 16 H 3.098300 2.809940 3.847776 2.799141 3.858668 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 C 1.335460 2.127299 0.000000 14 H 2.112021 2.479547 1.094399 0.000000 15 H 2.809940 3.847776 2.799141 3.858668 0.000000 16 H 1.081255 1.804393 2.134153 3.097504 2.234350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405036 2.1671088 1.6078427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1376953810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718453000010E-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 -0.000361937 -0.000000172 0.000033310 2 1 0.000037679 0.000000888 0.000068693 3 1 -0.000098794 0.000000596 -0.000063304 4 6 -0.000361978 0.000000859 0.000033283 5 1 -0.000098801 -0.000000404 -0.000063309 6 1 0.000037670 -0.000000963 0.000068688 7 6 0.000091407 0.000000199 -0.000086915 8 1 0.000008740 -0.000000018 -0.000006396 9 6 0.000290830 -0.000000435 0.000057109 10 1 0.000040063 -0.000000007 0.000016163 11 6 0.000091401 -0.000000394 -0.000086884 12 1 0.000008728 -0.000000001 -0.000006400 13 6 0.000290744 -0.000000094 0.000057063 14 1 0.000040039 -0.000000064 0.000016148 15 1 -0.000007904 -0.000000069 -0.000018632 16 1 -0.000007887 0.000000079 -0.000018617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361978 RMS 0.000103711 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 = 0.0007207379 Magnitude of analytic gradient = 0.0007185312 Magnitude of difference = 0.0000063810 Angle between gradients (degrees)= 0.4767 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 = 0.765495701 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40456 # 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 -2.171113 -0.661787 -0.426605 2 1 0 -1.520312 -1.256351 -1.056223 3 1 0 -2.815799 -1.259544 0.203927 4 6 0 -2.169958 0.665658 -0.426446 5 1 0 -2.813604 1.264384 0.204229 6 1 0 -1.518125 1.259240 -1.055923 7 6 0 0.813226 -1.505957 0.645519 8 1 0 0.838908 -2.585260 0.614524 9 6 0 1.458440 -0.735479 -0.234016 10 1 0 2.049486 -1.186822 -1.036998 11 6 0 0.816060 1.504599 0.645292 12 1 0 0.843758 2.583847 0.614124 13 6 0 1.459811 0.732775 -0.234135 14 1 0 2.051680 1.182884 -1.037203 15 1 0 0.211840 -1.117262 1.455788 16 1 0 0.213971 1.117159 1.455640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083267 0.000000 3 H 1.081899 1.807284 0.000000 4 C 1.327445 2.124330 2.126236 0.000000 5 H 2.126236 3.100879 2.523929 1.081899 0.000000 6 H 2.124330 2.515592 3.100879 1.083267 1.807284 7 C 3.281517 2.898902 3.664089 3.842449 4.585131 8 H 3.720743 3.181716 3.909348 4.550315 5.322495 9 C 3.635405 3.133735 4.328458 3.894289 4.737285 10 H 4.296708 3.570527 5.021572 4.648459 5.585580 11 C 3.842576 3.997079 4.585377 3.281577 3.664246 12 H 4.550462 4.808951 5.322807 3.720850 3.909641 13 C 3.894285 3.676083 4.737306 3.635480 4.328608 14 H 4.648399 4.325432 5.585535 4.296833 5.021831 15 H 3.070721 3.054489 3.279329 3.520593 4.048698 16 H 3.520812 3.866620 4.049074 3.070704 3.279316 6 7 8 9 10 6 H 0.000000 7 C 3.997052 0.000000 8 H 4.808969 1.080053 0.000000 9 C 3.676190 1.335485 2.127330 0.000000 10 H 4.325671 2.112119 2.479648 1.094452 0.000000 11 C 2.898750 3.010558 4.090039 2.490740 3.405171 12 H 3.181530 4.090039 5.169109 3.480675 4.289281 13 C 3.133784 2.490740 3.480675 1.468254 2.162674 14 H 3.570670 3.405171 4.289281 2.162674 2.369708 15 H 3.866424 1.081335 1.804427 2.134293 3.097703 16 H 3.054226 2.810007 3.847847 2.799269 3.858846 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 C 1.335485 2.127330 0.000000 14 H 2.112119 2.479647 1.094452 0.000000 15 H 2.810008 3.847847 2.799269 3.858845 0.000000 16 H 1.081335 1.804427 2.134293 3.097702 2.234422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525676 2.1421675 1.5922094 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9972368597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717730777444E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339717 -0.000302852 0.000040313 2 1 -0.000283572 0.000202311 0.000380924 3 1 0.000226764 0.000206598 -0.000379770 4 6 -0.000339259 0.000303491 0.000040368 5 1 0.000226418 -0.000206932 -0.000379848 6 1 -0.000283905 -0.000201864 0.000380839 7 6 0.000098746 0.000029314 -0.000109795 8 1 0.000007802 0.000001874 -0.000006412 9 6 0.000258949 -0.000025709 0.000076941 10 1 0.000024097 0.000004935 0.000034941 11 6 0.000098701 -0.000029489 -0.000109723 12 1 0.000007791 -0.000001886 -0.000006421 13 6 0.000258904 0.000025199 0.000076848 14 1 0.000024090 -0.000004951 0.000034872 15 1 0.000007097 -0.000004137 -0.000037074 16 1 0.000007094 0.000004098 -0.000037002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380924 RMS 0.000184073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511548423 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 -2.170605 -0.661788 -0.426530 2 1 0 -1.518898 -1.256330 -1.053710 3 1 0 -2.816213 -1.259530 0.201531 4 6 0 -2.169451 0.665658 -0.426371 5 1 0 -2.814018 1.264372 0.201833 6 1 0 -1.516711 1.259216 -1.053410 7 6 0 0.813185 -1.505955 0.645618 8 1 0 0.838834 -2.585259 0.614604 9 6 0 1.457939 -0.735479 -0.234203 10 1 0 2.048547 -1.186824 -1.037451 11 6 0 0.816019 1.504597 0.645391 12 1 0 0.843684 2.583846 0.614204 13 6 0 1.459310 0.732776 -0.234321 14 1 0 2.050741 1.182888 -1.037656 15 1 0 0.212269 -1.117262 1.456184 16 1 0 0.214399 1.117157 1.456036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082386 0.000000 3 H 1.081002 1.805178 0.000000 4 C 1.327446 2.123867 2.125773 0.000000 5 H 2.125773 3.099623 2.523903 1.081002 0.000000 6 H 2.123867 2.515547 3.099623 1.082386 1.805178 7 C 3.281025 2.896316 3.664760 3.842029 4.585659 8 H 3.720272 3.179344 3.909930 4.549931 5.322910 9 C 3.634385 3.131204 4.328148 3.893337 4.736998 10 H 4.295362 3.568160 5.020583 4.647216 5.584687 11 C 3.842156 3.995185 4.585904 3.281085 3.664918 12 H 4.550078 4.807358 5.323221 3.720380 3.910224 13 C 3.893333 3.673918 4.737019 3.634459 4.328298 14 H 4.647158 4.323468 5.584643 4.295488 5.020843 15 H 3.070856 3.052187 3.281173 3.520710 4.050184 16 H 3.520929 3.864788 4.050560 3.070838 3.281160 6 7 8 9 10 6 H 0.000000 7 C 3.995158 0.000000 8 H 4.807375 1.080054 0.000000 9 C 3.674024 1.335449 2.127311 0.000000 10 H 4.323706 2.112034 2.479580 1.094413 0.000000 11 C 2.896164 3.010554 4.090036 2.490721 3.405119 12 H 3.179158 4.090036 5.169108 3.480664 4.289244 13 C 3.131254 2.490720 3.480664 1.468256 2.162657 14 H 3.568304 3.405119 4.289244 2.162657 2.369713 15 H 3.864593 1.081296 1.804399 2.134211 3.097575 16 H 3.051924 2.809989 3.847832 2.799206 3.858744 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 C 1.335449 2.127311 0.000000 14 H 2.112034 2.479579 1.094413 0.000000 15 H 2.809990 3.847832 2.799206 3.858744 0.000000 16 H 1.081296 1.804399 2.134211 3.097575 2.234420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527216 2.1431282 1.5927190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0107947972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717711217916E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-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 -0.000343207 -0.000000424 0.000033718 2 1 0.000034356 0.000001042 0.000071062 3 1 -0.000092372 0.000000768 -0.000065763 4 6 -0.000343254 0.000001073 0.000033674 5 1 -0.000092380 -0.000000587 -0.000065770 6 1 0.000034347 -0.000001113 0.000071054 7 6 0.000086382 0.000000009 -0.000085080 8 1 0.000008185 -0.000000035 -0.000006363 9 6 0.000276132 -0.000000464 0.000054876 10 1 0.000037962 0.000000002 0.000015592 11 6 0.000086406 -0.000000194 -0.000085025 12 1 0.000008172 0.000000018 -0.000006368 13 6 0.000276021 -0.000000036 0.000054809 14 1 0.000037928 -0.000000068 0.000015568 15 1 -0.000007353 -0.000000120 -0.000018004 16 1 -0.000007326 0.000000129 -0.000017980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343254 RMS 0.000098768 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 = 0.0006871829 Magnitude of analytic gradient = 0.0006842868 Magnitude of difference = 0.0000079406 Angle between gradients (degrees)= 0.6178 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821945580 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66576 # 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 -2.185581 -0.661766 -0.425226 2 1 0 -1.504285 -1.256194 -1.022060 3 1 0 -2.860944 -1.259529 0.172350 4 6 0 -2.184428 0.665664 -0.425070 5 1 0 -2.858753 1.264458 0.172647 6 1 0 -1.502102 1.259049 -1.021764 7 6 0 0.816919 -1.505964 0.641976 8 1 0 0.843054 -2.585283 0.611354 9 6 0 1.470029 -0.735494 -0.231704 10 1 0 2.068408 -1.186835 -1.029255 11 6 0 0.819754 1.504598 0.641752 12 1 0 0.847897 2.583862 0.610951 13 6 0 1.471394 0.732769 -0.231826 14 1 0 2.070581 1.182864 -1.029475 15 1 0 0.208289 -1.117316 1.446891 16 1 0 0.210438 1.117216 1.446758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083383 0.000000 3 H 1.081912 1.807526 0.000000 4 C 1.327431 2.124272 2.126253 0.000000 5 H 2.126253 3.100903 2.523988 1.081912 0.000000 6 H 2.124272 2.515245 3.100903 1.083383 1.807526 7 C 3.296452 2.866947 3.715906 3.855209 4.626670 8 H 3.734574 3.153492 3.958529 4.561631 5.358764 9 C 3.661470 3.121271 4.381232 3.918634 4.785568 10 H 4.328622 3.573374 5.074215 4.677971 5.632968 11 C 3.855335 3.973839 4.626908 3.296518 3.716066 12 H 4.561770 4.790147 5.359060 3.734677 3.958812 13 C 3.918622 3.665394 4.785579 3.661541 4.381377 14 H 4.677893 4.327670 5.632904 4.328730 5.074455 15 H 3.072940 3.007975 3.326391 3.522549 4.086967 16 H 3.522784 3.829936 4.087349 3.072950 3.326405 6 7 8 9 10 6 H 0.000000 7 C 3.973813 0.000000 8 H 4.790169 1.080070 0.000000 9 C 3.665509 1.335475 2.127337 0.000000 10 H 4.327927 2.112128 2.479668 1.094466 0.000000 11 C 2.866810 3.010563 4.090060 2.490742 3.405174 12 H 3.153312 4.090060 5.169147 3.480695 4.289298 13 C 3.121322 2.490741 3.480695 1.468264 2.162683 14 H 3.573503 3.405174 4.289298 2.162683 2.369699 15 H 3.829727 1.081372 1.804433 2.134351 3.097770 16 H 3.007742 2.810083 3.847935 2.799346 3.858931 11 12 13 14 15 11 C 0.000000 12 H 1.080070 0.000000 13 C 1.335475 2.127337 0.000000 14 H 2.112128 2.479667 1.094466 0.000000 15 H 2.810083 3.847935 2.799346 3.858931 0.000000 16 H 1.081372 1.804432 2.134351 3.097769 2.234533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649942 2.1184946 1.5772172 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8721260125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717020764991E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326774 -0.000305327 0.000037191 2 1 -0.000306961 0.000203490 0.000366051 3 1 0.000252984 0.000208702 -0.000366468 4 6 -0.000326323 0.000305938 0.000037236 5 1 0.000252643 -0.000209095 -0.000366555 6 1 -0.000307287 -0.000202991 0.000365961 7 6 0.000099072 0.000028105 -0.000102916 8 1 0.000007729 0.000001761 -0.000006076 9 6 0.000244208 -0.000024783 0.000073698 10 1 0.000022016 0.000004686 0.000033056 11 6 0.000099053 -0.000028256 -0.000102803 12 1 0.000007719 -0.000001770 -0.000006087 13 6 0.000244137 0.000024274 0.000073558 14 1 0.000022015 -0.000004689 0.000032954 15 1 0.000007890 -0.000003848 -0.000034453 16 1 0.000007880 0.000003801 -0.000034348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366555 RMS 0.000182881 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 = 0.552939971 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 -2.185036 -0.661767 -0.425141 2 1 0 -1.502857 -1.256176 -1.019368 3 1 0 -2.861305 -1.259515 0.169782 4 6 0 -2.183884 0.665664 -0.424985 5 1 0 -2.859114 1.264445 0.170080 6 1 0 -1.500674 1.259028 -1.019073 7 6 0 0.816876 -1.505962 0.642087 8 1 0 0.842975 -2.585283 0.611441 9 6 0 1.469490 -0.735494 -0.231912 10 1 0 2.067399 -1.186836 -1.029764 11 6 0 0.819711 1.504596 0.641863 12 1 0 0.847818 2.583862 0.611038 13 6 0 1.470856 0.732770 -0.232034 14 1 0 2.069572 1.182867 -1.029984 15 1 0 0.208752 -1.117316 1.447336 16 1 0 0.210899 1.117216 1.447202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082495 0.000000 3 H 1.081007 1.805401 0.000000 4 C 1.327432 2.123808 2.125785 0.000000 5 H 2.125785 3.099637 2.523960 1.081007 0.000000 6 H 2.123808 2.515205 3.099637 1.082496 1.805401 7 C 3.295924 2.864260 3.716561 3.854759 4.627186 8 H 3.734068 3.151030 3.959093 4.561218 5.359167 9 C 3.660373 3.118660 4.380838 3.917609 4.785203 10 H 4.327178 3.570944 5.073097 4.676635 5.631956 11 C 3.854885 3.971886 4.627424 3.295990 3.716720 12 H 4.561357 4.788506 5.359463 3.734172 3.959376 13 C 3.917597 3.663164 4.785214 3.660444 4.380983 14 H 4.676559 4.325655 5.631893 4.327287 5.073338 15 H 3.073096 3.005581 3.328305 3.522685 4.088517 16 H 3.522919 3.828044 4.088898 3.073104 3.328318 6 7 8 9 10 6 H 0.000000 7 C 3.971859 0.000000 8 H 4.788528 1.080071 0.000000 9 C 3.663280 1.335440 2.127319 0.000000 10 H 4.325911 2.112045 2.479601 1.094428 0.000000 11 C 2.864123 3.010560 4.090059 2.490723 3.405124 12 H 3.150851 4.090059 5.169147 3.480684 4.289262 13 C 3.118712 2.490723 3.480684 1.468265 2.162667 14 H 3.571075 3.405124 4.289263 2.162667 2.369704 15 H 3.827835 1.081335 1.804407 2.134273 3.097648 16 H 3.005346 2.810068 3.847924 2.799287 3.858835 11 12 13 14 15 11 C 0.000000 12 H 1.080071 0.000000 13 C 1.335440 2.127319 0.000000 14 H 2.112045 2.479601 1.094428 0.000000 15 H 2.810068 3.847924 2.799287 3.858835 0.000000 16 H 1.081335 1.804407 2.134273 3.097648 2.234533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651248 2.1195030 1.5777584 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8861565582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717001039844E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330275 -0.000000688 0.000029409 2 1 0.000028236 0.000001169 0.000070088 3 1 -0.000084116 0.000000947 -0.000065659 4 6 -0.000330326 0.000001310 0.000029350 5 1 -0.000084125 -0.000000781 -0.000065668 6 1 0.000028226 -0.000001229 0.000070078 7 6 0.000087415 -0.000000129 -0.000078342 8 1 0.000008120 -0.000000047 -0.000005939 9 6 0.000261179 -0.000000478 0.000052459 10 1 0.000035365 0.000000006 0.000014611 11 6 0.000087472 -0.000000055 -0.000078259 12 1 0.000008105 0.000000030 -0.000005945 13 6 0.000261033 0.000000008 0.000052363 14 1 0.000035319 -0.000000068 0.000014576 15 1 -0.000005834 -0.000000159 -0.000016579 16 1 -0.000005793 0.000000165 -0.000016545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330326 RMS 0.000094347 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 = 0.0006569850 Magnitude of analytic gradient = 0.0006536563 Magnitude of difference = 0.0000090726 Angle between gradients (degrees)= 0.7379 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 = 0.855931666 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92690 # 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 -2.200406 -0.661745 -0.424045 2 1 0 -1.490826 -1.256050 -0.987226 3 1 0 -2.904264 -1.259510 0.139640 4 6 0 -2.199256 0.665671 -0.423891 5 1 0 -2.902078 1.264525 0.139932 6 1 0 -1.488648 1.258876 -0.986936 7 6 0 0.820991 -1.505975 0.638629 8 1 0 0.847520 -2.585312 0.608322 9 6 0 1.481598 -0.735510 -0.229383 10 1 0 2.086898 -1.186848 -1.021713 11 6 0 0.823830 1.504601 0.638410 12 1 0 0.852355 2.583882 0.607916 13 6 0 1.482955 0.732764 -0.229510 14 1 0 2.089040 1.182845 -1.021955 15 1 0 0.205580 -1.117387 1.438443 16 1 0 0.207754 1.117290 1.438332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083455 0.000000 3 H 1.081887 1.807663 0.000000 4 C 1.327417 2.124201 2.126247 0.000000 5 H 2.126247 3.100873 2.524036 1.081887 0.000000 6 H 2.124201 2.514927 3.100873 1.083455 1.807664 7 C 3.312226 2.837316 3.766598 3.868707 4.667506 8 H 3.749100 3.127391 4.006658 4.573533 5.394453 9 C 3.687884 3.111365 4.432442 3.943327 4.832509 10 H 4.360495 3.578559 5.125009 4.707477 5.678779 11 C 3.868833 3.952406 4.667737 3.312300 3.766763 12 H 4.573662 4.772845 5.394732 3.749198 4.006929 13 C 3.943305 3.656896 4.832507 3.687949 4.432581 14 H 4.707373 4.331842 5.678688 4.360578 5.125223 15 H 3.076563 2.963256 3.373161 3.525737 4.125187 16 H 3.525996 3.794897 4.125583 3.076610 3.373214 6 7 8 9 10 6 H 0.000000 7 C 3.952378 0.000000 8 H 4.772873 1.080088 0.000000 9 C 3.657023 1.335463 2.127339 0.000000 10 H 4.332124 2.112131 2.479672 1.094478 0.000000 11 C 2.837196 3.010578 4.090093 2.490746 3.405179 12 H 3.127217 4.090093 5.169196 3.480715 4.289311 13 C 3.111416 2.490746 3.480714 1.468275 2.162694 14 H 3.578667 3.405179 4.289311 2.162694 2.369694 15 H 3.794666 1.081404 1.804437 2.134407 3.097830 16 H 2.963064 2.810179 3.848049 2.799431 3.859022 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 C 1.335463 2.127339 0.000000 14 H 2.112130 2.479672 1.094478 0.000000 15 H 2.810179 3.848050 2.799431 3.859022 0.000000 16 H 1.081404 1.804437 2.134407 3.097829 2.234678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772157 2.0945386 1.5620952 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7435990654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716350380587E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-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 -0.000316816 -0.000294664 0.000029953 2 1 -0.000316019 0.000195859 0.000335369 3 1 0.000264536 0.000201749 -0.000337417 4 6 -0.000316386 0.000295255 0.000029992 5 1 0.000264215 -0.000202177 -0.000337507 6 1 -0.000316324 -0.000195331 0.000335281 7 6 0.000102532 0.000025500 -0.000090765 8 1 0.000007981 0.000001578 -0.000005407 9 6 0.000229136 -0.000022566 0.000068827 10 1 0.000020141 0.000004202 0.000029874 11 6 0.000102542 -0.000025628 -0.000090609 12 1 0.000007970 -0.000001585 -0.000005423 13 6 0.000229029 0.000022054 0.000068631 14 1 0.000020147 -0.000004190 0.000029732 15 1 0.000008668 -0.000003369 -0.000030337 16 1 0.000008648 0.000003314 -0.000030194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337507 RMS 0.000175934 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 = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.579991890 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 -2.199851 -0.661746 -0.423948 2 1 0 -1.489421 -1.256036 -0.984422 3 1 0 -2.904584 -1.259496 0.136975 4 6 0 -2.198701 0.665671 -0.423794 5 1 0 -2.902398 1.264511 0.137267 6 1 0 -1.487243 1.258859 -0.984132 7 6 0 0.820941 -1.505975 0.638738 8 1 0 0.847434 -2.585314 0.608403 9 6 0 1.481056 -0.735510 -0.229600 10 1 0 2.085888 -1.186849 -1.022240 11 6 0 0.823779 1.504601 0.638518 12 1 0 0.852269 2.583883 0.607997 13 6 0 1.482413 0.732765 -0.229727 14 1 0 2.088032 1.182848 -1.022481 15 1 0 0.206034 -1.117390 1.438897 16 1 0 0.208207 1.117292 1.438785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082600 0.000000 3 H 1.081013 1.805611 0.000000 4 C 1.327418 2.123756 2.125794 0.000000 5 H 2.125794 3.099653 2.524008 1.081013 0.000000 6 H 2.123756 2.514896 3.099653 1.082600 1.805611 7 C 3.311677 2.834588 3.767234 3.868237 4.668010 8 H 3.748573 3.124894 4.007203 4.573103 5.394845 9 C 3.686771 3.108767 4.432017 3.942287 4.832115 10 H 4.359041 3.576178 5.123853 4.706131 5.677730 11 C 3.868363 3.950436 4.668240 3.311751 3.767398 12 H 4.573232 4.771193 5.395124 3.748672 4.007474 13 C 3.942265 3.654681 4.832114 3.686837 4.432156 14 H 4.706029 4.329870 5.677640 4.359126 5.124068 15 H 3.076700 2.960788 3.375076 3.525858 4.126747 16 H 3.526115 3.792961 4.127141 3.076746 3.375127 6 7 8 9 10 6 H 0.000000 7 C 3.950408 0.000000 8 H 4.771221 1.080090 0.000000 9 C 3.654808 1.335432 2.127322 0.000000 10 H 4.330151 2.112056 2.479611 1.094444 0.000000 11 C 2.834468 3.010577 4.090093 2.490730 3.405134 12 H 3.124721 4.090094 5.169199 3.480705 4.289278 13 C 3.108820 2.490730 3.480705 1.468276 2.162679 14 H 3.576289 3.405134 4.289279 2.162679 2.369698 15 H 3.792732 1.081372 1.804415 2.134337 3.097721 16 H 2.960594 2.810169 3.848043 2.799380 3.858937 11 12 13 14 15 11 C 0.000000 12 H 1.080089 0.000000 13 C 1.335432 2.127322 0.000000 14 H 2.112056 2.479610 1.094444 0.000000 15 H 2.810169 3.848043 2.799379 3.858937 0.000000 16 H 1.081371 1.804415 2.134337 3.097720 2.234683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773359 2.0955474 1.5626395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7575235286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716332165667E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320107 -0.000000877 0.000021518 2 1 0.000020497 0.000001215 0.000065810 3 1 -0.000074674 0.000001067 -0.000062795 4 6 -0.000320154 0.000001477 0.000021452 5 1 -0.000074683 -0.000000918 -0.000062804 6 1 0.000020488 -0.000001261 0.000065800 7 6 0.000092401 -0.000000204 -0.000067525 8 1 0.000008380 -0.000000052 -0.000005179 9 6 0.000244947 -0.000000467 0.000049479 10 1 0.000032281 0.000000005 0.000013228 11 6 0.000092491 0.000000013 -0.000067415 12 1 0.000008363 0.000000034 -0.000005187 13 6 0.000244757 0.000000027 0.000049345 14 1 0.000032220 -0.000000060 0.000013180 15 1 -0.000003631 -0.000000179 -0.000014478 16 1 -0.000003576 0.000000181 -0.000014431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320154 RMS 0.000089964 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 = 0.0006265638 Magnitude of analytic gradient = 0.0006232915 Magnitude of difference = 0.0000093249 Angle between gradients (degrees)= 0.8006 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872945418 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 = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18796 # 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 -2.215877 -0.661724 -0.423208 2 1 0 -1.480718 -1.255926 -0.952738 3 1 0 -2.945538 -1.259485 0.106539 4 6 0 -2.214729 0.665679 -0.423057 5 1 0 -2.943355 1.264581 0.106826 6 1 0 -1.478544 1.258729 -0.952454 7 6 0 0.825674 -1.505989 0.635625 8 1 0 0.852536 -2.585344 0.605574 9 6 0 1.493207 -0.735526 -0.227054 10 1 0 2.104860 -1.186864 -1.014506 11 6 0 0.828518 1.504605 0.635412 12 1 0 0.857360 2.583903 0.605161 13 6 0 1.494553 0.732760 -0.227189 14 1 0 2.106960 1.182830 -1.014781 15 1 0 0.204089 -1.117470 1.430720 16 1 0 0.206301 1.117373 1.430640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083484 0.000000 3 H 1.081829 1.807699 0.000000 4 C 1.327404 2.124124 2.126219 0.000000 5 H 2.126219 3.100796 2.524066 1.081829 0.000000 6 H 2.124123 2.514656 3.100796 1.083484 1.807700 7 C 3.329406 2.811561 3.816115 3.883427 4.707575 8 H 3.764819 3.104797 4.053677 4.586430 5.429498 9 C 3.715000 3.105103 4.481994 3.968700 4.878010 10 H 4.392514 3.586776 5.173832 4.737149 5.722887 11 C 3.883555 3.933869 4.707801 3.329490 3.816286 12 H 4.586548 4.757935 5.429759 3.764909 4.053934 13 C 3.968665 3.651511 4.877993 3.715055 4.482123 14 H 4.737010 4.338528 5.722761 4.392560 5.174009 15 H 3.082367 2.922091 3.419615 3.530834 4.163324 16 H 3.531130 3.762855 4.163746 3.082467 3.419720 6 7 8 9 10 6 H 0.000000 7 C 3.933838 0.000000 8 H 4.757970 1.080107 0.000000 9 C 3.651652 1.335451 2.127335 0.000000 10 H 4.338843 2.112130 2.479662 1.094489 0.000000 11 C 2.811461 3.010595 4.090128 2.490752 3.405185 12 H 3.104626 4.090128 5.169249 3.480732 4.289320 13 C 3.105151 2.490752 3.480732 1.468287 2.162706 14 H 3.586850 3.405185 4.289320 2.162706 2.369694 15 H 3.762591 1.081430 1.804440 2.134460 3.097883 16 H 2.921955 2.810285 3.848177 2.799520 3.859116 11 12 13 14 15 11 C 0.000000 12 H 1.080107 0.000000 13 C 1.335451 2.127335 0.000000 14 H 2.112129 2.479661 1.094489 0.000000 15 H 2.810285 3.848178 2.799520 3.859116 0.000000 16 H 1.081429 1.804439 2.134460 3.097882 2.234845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888687 2.0698233 1.5466266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6067170591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715728112451E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306429 -0.000272734 0.000020240 2 1 -0.000309676 0.000180815 0.000294031 3 1 0.000260695 0.000186908 -0.000297292 4 6 -0.000306016 0.000273306 0.000020278 5 1 0.000260401 -0.000187334 -0.000297373 6 1 -0.000309956 -0.000180296 0.000293957 7 6 0.000106676 0.000021911 -0.000075190 8 1 0.000008343 0.000001356 -0.000004512 9 6 0.000212918 -0.000019406 0.000062394 10 1 0.000018395 0.000003560 0.000025769 11 6 0.000106715 -0.000022014 -0.000074988 12 1 0.000008330 -0.000001362 -0.000004535 13 6 0.000212763 0.000018889 0.000062127 14 1 0.000018407 -0.000003534 0.000025581 15 1 0.000009231 -0.000002782 -0.000025337 16 1 0.000009203 0.000002717 -0.000025150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309956 RMS 0.000163800 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 = 0.587889354 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 -2.215336 -0.661725 -0.423099 2 1 0 -1.479367 -1.255917 -0.949889 3 1 0 -2.945835 -1.259471 0.103849 4 6 0 -2.214188 0.665679 -0.422948 5 1 0 -2.943653 1.264568 0.104136 6 1 0 -1.477193 1.258717 -0.949605 7 6 0 0.825614 -1.505990 0.635720 8 1 0 0.852440 -2.585346 0.605638 9 6 0 1.492691 -0.735526 -0.227269 10 1 0 2.103911 -1.186864 -1.015018 11 6 0 0.828458 1.504606 0.635507 12 1 0 0.857264 2.583905 0.605226 13 6 0 1.494038 0.732761 -0.227404 14 1 0 2.106013 1.182832 -1.015291 15 1 0 0.204500 -1.117475 1.431147 16 1 0 0.206710 1.117377 1.431066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082693 0.000000 3 H 1.081019 1.805798 0.000000 4 C 1.327404 2.123714 2.125800 0.000000 5 H 2.125799 3.099668 2.524039 1.081019 0.000000 6 H 2.123714 2.514635 3.099668 1.082693 1.805798 7 C 3.328853 2.808849 3.816738 3.882953 4.708072 8 H 3.764289 3.102317 4.054212 4.585996 5.429886 9 C 3.713929 3.102598 4.481593 3.967697 4.877638 10 H 4.391131 3.584535 5.172724 4.735868 5.721881 11 C 3.883081 3.931924 4.708298 3.328937 3.816909 12 H 4.586114 4.756308 5.430146 3.764380 4.054468 13 C 3.967663 3.649378 4.877622 3.713985 4.481722 14 H 4.735731 4.336672 5.721756 4.391180 5.172903 15 H 3.082458 2.919574 3.421476 3.530915 4.164847 16 H 3.531209 3.760895 4.165267 3.082555 3.421577 6 7 8 9 10 6 H 0.000000 7 C 3.931893 0.000000 8 H 4.756342 1.080108 0.000000 9 C 3.649518 1.335424 2.127320 0.000000 10 H 4.336986 2.112065 2.479608 1.094460 0.000000 11 C 2.808748 3.010597 4.090131 2.490739 3.405147 12 H 3.102147 4.090132 5.169254 3.480724 4.289291 13 C 3.102647 2.490739 3.480724 1.468288 2.162693 14 H 3.584611 3.405147 4.289292 2.162693 2.369698 15 H 3.760633 1.081403 1.804422 2.134401 3.097790 16 H 2.919435 2.810280 3.848176 2.799478 3.859045 11 12 13 14 15 11 C 0.000000 12 H 1.080108 0.000000 13 C 1.335424 2.127320 0.000000 14 H 2.112065 2.479608 1.094461 0.000000 15 H 2.810280 3.848177 2.799477 3.859045 0.000000 16 H 1.081402 1.804422 2.134401 3.097790 2.234853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889915 2.0707874 1.5471470 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6200024773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715712596565E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309423 -0.000000975 0.000011890 2 1 0.000012599 0.000001184 0.000059166 3 1 -0.000064946 0.000001109 -0.000057777 4 6 -0.000309453 0.000001552 0.000011837 5 1 -0.000064953 -0.000000980 -0.000057785 6 1 0.000012592 -0.000001215 0.000059158 7 6 0.000098616 -0.000000203 -0.000054282 8 1 0.000008753 -0.000000049 -0.000004203 9 6 0.000226821 -0.000000430 0.000045695 10 1 0.000028827 -0.000000002 0.000011541 11 6 0.000098741 0.000000003 -0.000054146 12 1 0.000008731 0.000000031 -0.000004216 13 6 0.000226574 0.000000023 0.000045512 14 1 0.000028746 -0.000000047 0.000011477 15 1 -0.000001148 -0.000000177 -0.000011965 16 1 -0.000001076 0.000000175 -0.000011904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309453 RMS 0.000085259 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 = 0.0005934849 Magnitude of analytic gradient = 0.0005906941 Magnitude of difference = 0.0000087802 Angle between gradients (degrees)= 0.8056 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 = 0.869062393 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44896 # 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 -2.232111 -0.661703 -0.422806 2 1 0 -1.474213 -1.255827 -0.919336 3 1 0 -2.984732 -1.259452 0.073635 4 6 0 -2.230964 0.665688 -0.422657 5 1 0 -2.982551 1.264626 0.073918 6 1 0 -1.472040 1.258613 -0.919055 7 6 0 0.831098 -1.506001 0.633076 8 1 0 0.858230 -2.585373 0.603223 9 6 0 1.504843 -0.735543 -0.224743 10 1 0 2.122161 -1.186883 -1.007776 11 6 0 0.833950 1.504606 0.632871 12 1 0 0.863038 2.583921 0.602801 13 6 0 1.506174 0.732756 -0.224890 14 1 0 2.124201 1.182819 -1.008098 15 1 0 0.204057 -1.117557 1.423938 16 1 0 0.206323 1.117458 1.423902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083484 0.000000 3 H 1.081756 1.807671 0.000000 4 C 1.327391 2.124049 2.126179 0.000000 5 H 2.126179 3.100697 2.524079 1.081756 0.000000 6 H 2.124049 2.514441 3.100697 1.083484 1.807671 7 C 3.348280 2.790524 3.864495 3.899619 4.746888 8 H 3.781990 3.086448 4.099620 4.600538 5.463905 9 C 3.742928 3.102891 4.529878 3.994856 4.922050 10 H 4.424668 3.598121 5.220639 4.766978 5.765244 11 C 3.899754 3.918795 4.747114 3.348376 3.864673 12 H 4.600640 4.745873 5.464144 3.782067 4.099855 13 C 3.994804 3.649578 4.922016 3.742968 4.529992 14 H 4.766790 4.347810 5.765070 4.424661 5.220763 15 H 3.090822 2.885592 3.465808 3.538249 4.201407 16 H 3.538602 3.734628 4.201875 3.090994 3.465982 6 7 8 9 10 6 H 0.000000 7 C 3.918756 0.000000 8 H 4.745916 1.080126 0.000000 9 C 3.649734 1.335437 2.127325 0.000000 10 H 4.348172 2.112126 2.479640 1.094500 0.000000 11 C 2.790444 3.010608 4.090159 2.490756 3.405190 12 H 3.086272 4.090159 5.169297 3.480745 4.289325 13 C 3.102926 2.490756 3.480745 1.468299 2.162721 14 H 3.598141 3.405190 4.289325 2.162721 2.369703 15 H 3.734314 1.081449 1.804439 2.134509 3.097928 16 H 2.885529 2.810389 3.848305 2.799607 3.859207 11 12 13 14 15 11 C 0.000000 12 H 1.080126 0.000000 13 C 1.335437 2.127325 0.000000 14 H 2.112125 2.479639 1.094499 0.000000 15 H 2.810389 3.848306 2.799607 3.859207 0.000000 16 H 1.081448 1.804438 2.134508 3.097927 2.235016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996679 2.0441888 1.5307518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4589760755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715158997215E-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 -0.000292855 -0.000245439 0.000010157 2 1 -0.000292867 0.000162400 0.000250244 3 1 0.000246627 0.000168194 -0.000254132 4 6 -0.000292444 0.000245985 0.000010202 5 1 0.000246356 -0.000168585 -0.000254191 6 1 -0.000293129 -0.000161925 0.000250199 7 6 0.000109184 0.000017758 -0.000058447 8 1 0.000008612 0.000001113 -0.000003532 9 6 0.000195293 -0.000015695 0.000054693 10 1 0.000016761 0.000002844 0.000021195 11 6 0.000109256 -0.000017828 -0.000058200 12 1 0.000008596 -0.000001116 -0.000003564 13 6 0.000195071 0.000015169 0.000054336 14 1 0.000016779 -0.000002800 0.000020950 15 1 0.000009399 -0.000002161 -0.000020073 16 1 0.000009362 0.000002086 -0.000019835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293129 RMS 0.000149004 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 = 0.573585086 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 -2.231610 -0.661704 -0.422690 2 1 0 -1.472959 -1.255822 -0.916520 3 1 0 -2.985008 -1.259439 0.070994 4 6 0 -2.230462 0.665688 -0.422541 5 1 0 -2.982826 1.264614 0.071277 6 1 0 -1.470787 1.258605 -0.916239 7 6 0 0.831031 -1.506003 0.633151 8 1 0 0.858129 -2.585377 0.603266 9 6 0 1.504378 -0.735543 -0.224945 10 1 0 2.121314 -1.186883 -1.008246 11 6 0 0.833882 1.504608 0.632946 12 1 0 0.862938 2.583925 0.602845 13 6 0 1.505709 0.732756 -0.225091 14 1 0 2.123357 1.182821 -1.008566 15 1 0 0.204407 -1.117563 1.424317 16 1 0 0.206670 1.117464 1.424279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082772 0.000000 3 H 1.081027 1.805958 0.000000 4 C 1.327392 2.123682 2.125801 0.000000 5 H 2.125801 3.099684 2.524055 1.081027 0.000000 6 H 2.123682 2.514428 3.099684 1.082772 1.805959 7 C 3.347747 2.787910 3.865095 3.899162 4.747371 8 H 3.781480 3.084062 4.100137 4.600119 5.464282 9 C 3.741945 3.100565 4.529528 3.993936 4.921725 10 H 4.423418 3.596104 5.219630 4.765818 5.764326 11 C 3.899297 3.916930 4.747596 3.347842 3.865273 12 H 4.600223 4.744316 5.464522 3.781557 4.100372 13 C 3.993885 3.647600 4.921691 3.741986 4.529642 14 H 4.765632 4.346141 5.764154 4.423414 5.219756 15 H 3.090860 2.883086 3.467560 3.538284 4.202849 16 H 3.538635 3.732690 4.203314 3.091029 3.467730 6 7 8 9 10 6 H 0.000000 7 C 3.916890 0.000000 8 H 4.744358 1.080127 0.000000 9 C 3.647755 1.335416 2.127312 0.000000 10 H 4.346500 2.112073 2.479595 1.094477 0.000000 11 C 2.787829 3.010613 4.090164 2.490746 3.405160 12 H 3.083887 4.090165 5.169303 3.480739 4.289302 13 C 3.100601 2.490746 3.480739 1.468300 2.162710 14 H 3.596128 3.405160 4.289303 2.162710 2.369705 15 H 3.732378 1.081427 1.804425 2.134462 3.097854 16 H 2.883020 2.810389 3.848310 2.799575 3.859152 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 C 1.335416 2.127312 0.000000 14 H 2.112073 2.479595 1.094477 0.000000 15 H 2.810390 3.848310 2.799574 3.859152 0.000000 16 H 1.081427 1.804425 2.134461 3.097853 2.235028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997981 2.0450688 1.5312256 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4711994313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715146432014E-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 -0.000295569 -0.000000963 0.000002539 2 1 0.000005839 0.000001080 0.000051574 3 1 -0.000055796 0.000001063 -0.000051695 4 6 -0.000295567 0.000001511 0.000002519 5 1 -0.000055798 -0.000000950 -0.000051698 6 1 0.000005838 -0.000001100 0.000051571 7 6 0.000103433 -0.000000146 -0.000040622 8 1 0.000009031 -0.000000040 -0.000003167 9 6 0.000206766 -0.000000377 0.000041101 10 1 0.000025199 -0.000000010 0.000009710 11 6 0.000103598 -0.000000057 -0.000040460 12 1 0.000009004 0.000000022 -0.000003186 13 6 0.000206442 0.000000006 0.000040849 14 1 0.000025094 -0.000000033 0.000009624 15 1 0.000001197 -0.000000158 -0.000009370 16 1 0.000001291 0.000000152 -0.000009290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295569 RMS 0.000079969 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 = 0.0005561375 Magnitude of analytic gradient = 0.0005540391 Magnitude of difference = 0.0000076875 Angle between gradients (degrees)= 0.7634 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854664414 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.70994 # 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 -2.249070 -0.661682 -0.422864 2 1 0 -1.471088 -1.255751 -0.887339 3 1 0 -3.021973 -1.259414 0.041227 4 6 0 -2.247922 0.665699 -0.422715 5 1 0 -3.019789 1.264663 0.041511 6 1 0 -1.468912 1.258525 -0.887057 7 6 0 0.837280 -1.506009 0.631038 8 1 0 0.864626 -2.585398 0.601333 9 6 0 1.516446 -0.735559 -0.222483 10 1 0 2.138673 -1.186906 -1.001630 11 6 0 0.840144 1.504602 0.630844 12 1 0 0.869412 2.583934 0.600894 13 6 0 1.517754 0.732751 -0.222648 14 1 0 2.140627 1.182813 -1.002022 15 1 0 0.205554 -1.117640 1.418216 16 1 0 0.207896 1.117537 1.418244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083472 0.000000 3 H 1.081685 1.807621 0.000000 4 C 1.327381 2.123986 2.126136 0.000000 5 H 2.126136 3.100601 2.524077 1.081685 0.000000 6 H 2.123986 2.514277 3.100601 1.083472 1.807621 7 C 3.368851 2.774286 3.911844 3.917292 4.785514 8 H 3.800627 3.072403 4.144587 4.615870 5.497731 9 C 3.771567 3.104511 4.576157 4.021701 4.964676 10 H 4.456806 3.612227 5.265461 4.796822 5.805865 11 C 3.917439 3.907201 4.785747 3.368960 3.912028 12 H 4.615954 4.736661 5.497947 3.800680 4.144789 13 C 4.021628 3.650908 4.964622 3.771582 4.576244 14 H 4.796564 4.359384 5.805625 4.456721 5.265506 15 H 3.102040 2.854083 3.511855 3.548079 4.239519 16 H 3.548519 3.710418 4.240062 3.102310 3.512121 6 7 8 9 10 6 H 0.000000 7 C 3.907145 0.000000 8 H 4.736713 1.080144 0.000000 9 C 3.651081 1.335424 2.127309 0.000000 10 H 4.359809 2.112121 2.479610 1.094509 0.000000 11 C 2.774223 3.010612 4.090179 2.490757 3.405196 12 H 3.072209 4.090180 5.169334 3.480752 4.289328 13 C 3.104521 2.490757 3.480752 1.468311 2.162738 14 H 3.612163 3.405196 4.289329 2.162738 2.369720 15 H 3.710025 1.081461 1.804435 2.134553 3.097968 16 H 2.854116 2.810482 3.848424 2.799688 3.859294 11 12 13 14 15 11 C 0.000000 12 H 1.080144 0.000000 13 C 1.335424 2.127309 0.000000 14 H 2.112121 2.479610 1.094509 0.000000 15 H 2.810483 3.848425 2.799688 3.859294 0.000000 16 H 1.081460 1.804434 2.134552 3.097966 2.235178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094538 2.0177541 1.5145435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3003679159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714644281812E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.000274798 -0.000218789 0.000001492 2 1 -0.000272392 0.000144614 0.000210570 3 1 0.000229291 0.000149796 -0.000214621 4 6 -0.000274352 0.000219298 0.000001561 5 1 0.000229027 -0.000150125 -0.000214644 6 1 -0.000272653 -0.000144213 0.000210564 7 6 0.000108699 0.000013599 -0.000042660 8 1 0.000008653 0.000000871 -0.000002597 9 6 0.000176364 -0.000011963 0.000046362 10 1 0.000015159 0.000002150 0.000016690 11 6 0.000108815 -0.000013620 -0.000042359 12 1 0.000008633 -0.000000872 -0.000002642 13 6 0.000176053 0.000011425 0.000045885 14 1 0.000015179 -0.000002086 0.000016374 15 1 0.000009182 -0.000001586 -0.000015139 16 1 0.000009140 0.000001501 -0.000014836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274798 RMS 0.000134155 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 = 0.542739735 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 -2.248617 -0.661683 -0.422747 2 1 0 -1.469962 -1.255749 -0.884611 3 1 0 -3.022215 -1.259403 0.038680 4 6 0 -2.247468 0.665698 -0.422598 5 1 0 -3.020032 1.264653 0.038964 6 1 0 -1.467786 1.258520 -0.884329 7 6 0 0.837209 -1.506012 0.631095 8 1 0 0.864525 -2.585402 0.601358 9 6 0 1.516035 -0.735559 -0.222667 10 1 0 2.137936 -1.186905 -1.002051 11 6 0 0.840072 1.504605 0.630901 12 1 0 0.869312 2.583938 0.600921 13 6 0 1.517344 0.732752 -0.222831 14 1 0 2.139893 1.182814 -1.002440 15 1 0 0.205843 -1.117649 1.418543 16 1 0 0.208182 1.117545 1.418569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082837 0.000000 3 H 1.081036 1.806093 0.000000 4 C 1.327381 2.123660 2.125800 0.000000 5 H 2.125800 3.099699 2.524056 1.081036 0.000000 6 H 2.123660 2.514270 3.099698 1.082837 1.806093 7 C 3.368353 2.771829 3.912407 3.916865 4.785970 8 H 3.800150 3.070164 4.145073 4.615478 5.498089 9 C 3.770689 3.102410 4.575853 4.020877 4.964393 10 H 4.455704 3.610465 5.264555 4.795798 5.805039 11 C 3.917011 3.905456 4.786202 3.368461 3.912591 12 H 4.615564 4.735209 5.498306 3.800204 4.145275 13 C 4.020805 3.649121 4.964340 3.770705 4.575941 14 H 4.795543 4.357927 5.804801 4.455622 5.264603 15 H 3.102037 2.851651 3.513471 3.548079 4.240857 16 H 3.548515 3.708548 4.241396 3.102302 3.513732 6 7 8 9 10 6 H 0.000000 7 C 3.905400 0.000000 8 H 4.735259 1.080145 0.000000 9 C 3.649293 1.335407 2.127299 0.000000 10 H 4.358348 2.112081 2.479575 1.094492 0.000000 11 C 2.771766 3.010618 4.090187 2.490751 3.405174 12 H 3.069972 4.090187 5.169342 3.480748 4.289310 13 C 3.102421 2.490751 3.480748 1.468312 2.162730 14 H 3.610406 3.405174 4.289311 2.162730 2.369720 15 H 3.708158 1.081445 1.804426 2.134518 3.097911 16 H 2.851681 2.810487 3.848433 2.799666 3.859254 11 12 13 14 15 11 C 0.000000 12 H 1.080145 0.000000 13 C 1.335407 2.127299 0.000000 14 H 2.112081 2.479574 1.094492 0.000000 15 H 2.810488 3.848434 2.799666 3.859254 0.000000 16 H 1.081444 1.804425 2.134518 3.097911 2.235195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095873 2.0185359 1.5149634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3113838326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714634218893E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277319 -0.000000890 -0.000005080 2 1 0.000000845 0.000000948 0.000044334 3 1 -0.000047667 0.000000966 -0.000045642 4 6 -0.000277270 0.000001398 -0.000005044 5 1 -0.000047661 -0.000000869 -0.000045636 6 1 0.000000852 -0.000000960 0.000044341 7 6 0.000105175 -0.000000067 -0.000028179 8 1 0.000009078 -0.000000030 -0.000002206 9 6 0.000185274 -0.000000323 0.000035911 10 1 0.000021598 -0.000000018 0.000007896 11 6 0.000105392 -0.000000131 -0.000027985 12 1 0.000009042 0.000000012 -0.000002234 13 6 0.000184847 -0.000000009 0.000035567 14 1 0.000021460 -0.000000020 0.000007781 15 1 0.000003115 -0.000000132 -0.000006964 16 1 0.000003238 0.000000124 -0.000006860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277319 RMS 0.000073968 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 = 0.0005139326 Magnitude of analytic gradient = 0.0005124648 Magnitude of difference = 0.0000065063 Angle between gradients (degrees)= 0.7077 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847911521 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 = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97097 # 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 -2.266611 -0.661662 -0.423357 2 1 0 -1.470816 -1.255694 -0.856634 3 1 0 -3.057499 -1.259372 0.009270 4 6 0 -2.265458 0.665710 -0.423202 5 1 0 -3.055305 1.264694 0.009564 6 1 0 -1.468630 1.258459 -0.856341 7 6 0 0.844159 -1.506011 0.629518 8 1 0 0.871673 -2.585417 0.599920 9 6 0 1.527926 -0.735576 -0.220314 10 1 0 2.154298 -1.186932 -0.996141 11 6 0 0.847040 1.504592 0.629338 12 1 0 0.876426 2.583940 0.599455 13 6 0 1.529201 0.732747 -0.220506 14 1 0 2.156122 1.182812 -0.996638 15 1 0 0.208521 -1.117719 1.413586 16 1 0 0.210977 1.117609 1.413708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083464 0.000000 3 H 1.081631 1.807585 0.000000 4 C 1.327372 2.123938 2.126101 0.000000 5 H 2.126100 3.100525 2.524067 1.081631 0.000000 6 H 2.123938 2.514154 3.100526 1.083464 1.807586 7 C 3.390924 2.762321 3.958342 3.936281 4.823585 8 H 3.820570 3.062183 4.188753 4.632299 5.531096 9 C 3.800685 3.109322 4.620952 4.049016 5.005989 10 H 4.488700 3.628449 5.308382 4.826467 5.844816 11 C 3.936450 3.898685 4.823837 3.391047 3.958531 12 H 4.632360 4.729961 5.531287 3.820585 4.188901 13 C 4.048916 3.654950 5.005912 3.800660 4.620995 14 H 4.826107 4.372711 5.844482 4.488496 5.308307 15 H 3.115867 2.827209 3.557956 3.560194 4.277818 16 H 3.560766 3.689912 4.278484 3.116277 3.558350 6 7 8 9 10 6 H 0.000000 7 C 3.898598 0.000000 8 H 4.730020 1.080161 0.000000 9 C 3.655141 1.335411 2.127290 0.000000 10 H 4.373224 2.112118 2.479576 1.094519 0.000000 11 C 2.762272 3.010604 4.090188 2.490756 3.405203 12 H 3.061949 4.090189 5.169359 3.480755 4.289330 13 C 3.109285 2.490756 3.480755 1.468323 2.162758 14 H 3.628256 3.405203 4.289331 2.162758 2.369745 15 H 3.689393 1.081467 1.804428 2.134594 3.098003 16 H 2.827374 2.810562 3.848528 2.799763 3.859375 11 12 13 14 15 11 C 0.000000 12 H 1.080161 0.000000 13 C 1.335411 2.127290 0.000000 14 H 2.112117 2.479575 1.094518 0.000000 15 H 2.810563 3.848530 2.799764 3.859375 0.000000 16 H 1.081465 1.804427 2.134593 3.098001 2.235329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181857 1.9908040 1.4981498 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1326685372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714182947946E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-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 -0.000252541 -0.000197387 -0.000004878 2 1 -0.000254650 0.000130437 0.000178585 3 1 0.000215171 0.000134966 -0.000182560 4 6 -0.000252010 0.000197845 -0.000004766 5 1 0.000214883 -0.000135206 -0.000182534 6 1 -0.000254939 -0.000130136 0.000178631 7 6 0.000104998 0.000009832 -0.000029060 8 1 0.000008431 0.000000647 -0.000001784 9 6 0.000156561 -0.000008594 0.000038026 10 1 0.000013533 0.000001543 0.000012620 11 6 0.000105179 -0.000009786 -0.000028687 12 1 0.000008404 -0.000000644 -0.000001847 13 6 0.000156121 0.000008035 0.000037384 14 1 0.000013549 -0.000001456 0.000012211 15 1 0.000008676 -0.000001101 -0.000010863 16 1 0.000008634 0.000001005 -0.000010478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254939 RMS 0.000121249 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 = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579969377 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 -2.266199 -0.661662 -0.423242 2 1 0 -1.469815 -1.255694 -0.853998 3 1 0 -3.057695 -1.259363 0.006815 4 6 0 -2.265045 0.665710 -0.423088 5 1 0 -3.055501 1.264685 0.007108 6 1 0 -1.467629 1.258456 -0.853704 7 6 0 0.844087 -1.506016 0.629563 8 1 0 0.871573 -2.585422 0.599933 9 6 0 1.527561 -0.735575 -0.220482 10 1 0 2.153647 -1.186931 -0.996522 11 6 0 0.846967 1.504596 0.629383 12 1 0 0.876328 2.583945 0.599470 13 6 0 1.528837 0.732748 -0.220673 14 1 0 2.155478 1.182813 -0.997016 15 1 0 0.208764 -1.117728 1.413874 16 1 0 0.211215 1.117618 1.413993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082891 0.000000 3 H 1.081046 1.806205 0.000000 4 C 1.327373 2.123645 2.125797 0.000000 5 H 2.125797 3.099712 2.524049 1.081046 0.000000 6 H 2.123645 2.514151 3.099712 1.082891 1.806205 7 C 3.390458 2.760028 3.958858 3.935882 4.824005 8 H 3.820124 3.060096 4.189196 4.631933 5.531426 9 C 3.799893 3.107430 4.620669 4.048272 5.005726 10 H 4.487716 3.626916 5.307544 4.825552 5.844051 11 C 3.936051 3.897062 4.824256 3.390581 3.959046 12 H 4.631995 4.728613 5.531617 3.820141 4.189346 13 C 4.048173 3.653342 5.005650 3.799869 4.620714 14 H 4.825197 4.371443 5.843720 4.487517 5.307473 15 H 3.115836 2.824872 3.559442 3.560170 4.279055 16 H 3.560737 3.688123 4.279715 3.116240 3.559830 6 7 8 9 10 6 H 0.000000 7 C 3.896975 0.000000 8 H 4.728670 1.080162 0.000000 9 C 3.653531 1.335399 2.127283 0.000000 10 H 4.371951 2.112088 2.479549 1.094507 0.000000 11 C 2.759979 3.010613 4.090197 2.490752 3.405187 12 H 3.059864 4.090198 5.169369 3.480753 4.289317 13 C 3.107395 2.490752 3.480753 1.468324 2.162752 14 H 3.626729 3.405188 4.289318 2.162752 2.369745 15 H 3.687608 1.081456 1.804422 2.134569 3.097962 16 H 2.825031 2.810571 3.848541 2.799750 3.859349 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 C 1.335399 2.127283 0.000000 14 H 2.112088 2.479548 1.094507 0.000000 15 H 2.810572 3.848543 2.799750 3.859349 0.000000 16 H 1.081455 1.804421 2.134569 3.097962 2.235348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183152 1.9915026 1.4985251 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1426427646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714174644517E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254977 -0.000000828 -0.000010451 2 1 -0.000002433 0.000000837 0.000038142 3 1 -0.000040574 0.000000876 -0.000040261 4 6 -0.000254864 0.000001282 -0.000010330 5 1 -0.000040558 -0.000000791 -0.000040242 6 1 -0.000002416 -0.000000846 0.000038163 7 6 0.000103461 -0.000000002 -0.000017734 8 1 0.000008860 -0.000000021 -0.000001389 9 6 0.000163086 -0.000000272 0.000030436 10 1 0.000018166 -0.000000022 0.000006206 11 6 0.000103758 -0.000000181 -0.000017494 12 1 0.000008813 0.000000005 -0.000001429 13 6 0.000162515 -0.000000019 0.000029960 14 1 0.000017981 -0.000000010 0.000006051 15 1 0.000004509 -0.000000109 -0.000004882 16 1 0.000004673 0.000000100 -0.000004745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254977 RMS 0.000067321 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 = 0.0004674513 Magnitude of analytic gradient = 0.0004664167 Magnitude of difference = 0.0000056008 Angle between gradients (degrees)= 0.6754 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 = 0.860286383 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23206 # 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 -2.284564 -0.661643 -0.424232 2 1 0 -1.472796 -1.255652 -0.826830 3 1 0 -3.091569 -1.259329 -0.022523 4 6 0 -2.283399 0.665722 -0.424064 5 1 0 -3.089353 1.264722 -0.022204 6 1 0 -1.470587 1.258407 -0.826509 7 6 0 0.851646 -1.506010 0.628500 8 1 0 0.879292 -2.585431 0.598977 9 6 0 1.539196 -0.735591 -0.218272 10 1 0 2.168954 -1.186961 -0.991358 11 6 0 0.854554 1.504578 0.628341 12 1 0 0.883998 2.583941 0.598469 13 6 0 1.540419 0.732743 -0.218507 14 1 0 2.170582 1.182815 -0.992019 15 1 0 0.212855 -1.117792 1.410039 16 1 0 0.215487 1.117676 1.410305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083466 0.000000 3 H 1.081599 1.807581 0.000000 4 C 1.327365 2.123906 2.126075 0.000000 5 H 2.126074 3.100478 2.524052 1.081598 0.000000 6 H 2.123906 2.514060 3.100479 1.083467 1.807581 7 C 3.414237 2.753851 4.004201 3.956364 4.861260 8 H 3.841602 3.055087 4.232322 4.649648 5.564143 9 C 3.830017 3.116553 4.664397 4.076550 5.046104 10 H 4.520113 3.646112 5.349485 4.855688 5.882160 11 C 3.956574 3.892679 4.861552 3.414379 4.004390 12 H 4.649679 4.725296 5.564304 3.841554 4.232386 13 C 4.076412 3.661044 5.045996 3.829926 4.664368 14 H 4.855176 4.387211 5.881686 4.519724 5.349222 15 H 3.132048 2.804284 3.604370 3.574373 4.316511 16 H 3.575158 3.672568 4.317379 3.132667 3.604951 6 7 8 9 10 6 H 0.000000 7 C 3.892534 0.000000 8 H 4.725360 1.080178 0.000000 9 C 3.661253 1.335399 2.127269 0.000000 10 H 4.387854 2.112116 2.479538 1.094529 0.000000 11 C 2.753810 3.010589 4.090188 2.490752 3.405210 12 H 3.054778 4.090189 5.169374 3.480753 4.289332 13 C 3.116432 2.490752 3.480753 1.468335 2.162780 14 H 3.645713 3.405210 4.289332 2.162780 2.369777 15 H 3.671845 1.081467 1.804418 2.134632 3.098035 16 H 2.804637 2.810631 3.848621 2.799833 3.859452 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 C 1.335399 2.127269 0.000000 14 H 2.112114 2.479537 1.094528 0.000000 15 H 2.810632 3.848624 2.799834 3.859452 0.000000 16 H 1.081466 1.804417 2.134631 3.098032 2.235469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258850 1.9636566 1.4817307 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9583128609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713773107419E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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 -0.000227262 -0.000182961 -0.000008962 2 1 -0.000242992 0.000120929 0.000154514 3 1 0.000207596 0.000124952 -0.000158327 4 6 -0.000226563 0.000183354 -0.000008779 5 1 0.000207240 -0.000125067 -0.000158232 6 1 -0.000243358 -0.000120767 0.000154633 7 6 0.000098597 0.000006620 -0.000017948 8 1 0.000007983 0.000000450 -0.000001111 9 6 0.000136441 -0.000005744 0.000030101 10 1 0.000011878 0.000001044 0.000009123 11 6 0.000098888 -0.000006480 -0.000017460 12 1 0.000007943 -0.000000442 -0.000001199 13 6 0.000135803 0.000005150 0.000029214 14 1 0.000011874 -0.000000929 0.000008587 15 1 0.000007979 -0.000000710 -0.000007325 16 1 0.000007953 0.000000601 -0.000006826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243358 RMS 0.000111129 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 = 0.575314680 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 -2.284173 -0.661643 -0.424119 2 1 0 -1.471886 -1.255653 -0.824231 3 1 0 -3.091714 -1.259320 -0.024940 4 6 0 -2.283007 0.665722 -0.423951 5 1 0 -3.089498 1.264715 -0.024621 6 1 0 -1.469677 1.258406 -0.823910 7 6 0 0.851572 -1.506015 0.628538 8 1 0 0.879192 -2.585436 0.598984 9 6 0 1.538855 -0.735591 -0.218432 10 1 0 2.168355 -1.186960 -0.991718 11 6 0 0.854478 1.504583 0.628378 12 1 0 0.883899 2.583947 0.598477 13 6 0 1.540081 0.732743 -0.218666 14 1 0 2.169991 1.182815 -0.992374 15 1 0 0.213067 -1.117803 1.410305 16 1 0 0.215692 1.117686 1.410566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806300 0.000000 4 C 1.327366 2.123635 2.125795 0.000000 5 H 2.125794 3.099725 2.524036 1.081057 0.000000 6 H 2.123634 2.514060 3.099725 1.082934 1.806300 7 C 3.413787 2.751668 4.004671 3.955978 4.861645 8 H 3.841171 3.053102 4.232724 4.649293 5.564445 9 C 3.829271 3.114807 4.664107 4.075849 5.045834 10 H 4.519196 3.644740 5.348665 4.854834 5.881412 11 C 3.956187 3.891137 4.861935 3.413927 4.004859 12 H 4.649326 4.724018 5.564606 3.841125 4.232790 13 C 4.075713 3.659559 5.045727 3.829182 4.664080 14 H 4.854329 4.386076 5.880942 4.518814 5.348409 15 H 3.131996 2.802003 3.605764 3.574331 4.317678 16 H 3.575109 3.670828 4.318538 3.132607 3.606337 6 7 8 9 10 6 H 0.000000 7 C 3.890992 0.000000 8 H 4.724080 1.080179 0.000000 9 C 3.659767 1.335392 2.127264 0.000000 10 H 4.386713 2.112095 2.479518 1.094521 0.000000 11 C 2.751626 3.010599 4.090199 2.490751 3.405200 12 H 3.052796 4.090200 5.169385 3.480753 4.289322 13 C 3.114688 2.490751 3.480753 1.468335 2.162776 14 H 3.644349 3.405201 4.289324 2.162776 2.369775 15 H 3.670111 1.081460 1.804415 2.134616 3.098008 16 H 2.802348 2.810644 3.848638 2.799827 3.859437 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 C 1.335392 2.127264 0.000000 14 H 2.112095 2.479518 1.094521 0.000000 15 H 2.810645 3.848640 2.799827 3.859438 0.000000 16 H 1.081459 1.804414 2.134616 3.098007 2.235491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260053 1.9643056 1.4820810 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9676216259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 1\pth115-da-irc-pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713765859538E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229727 -0.000000837 -0.000013787 2 1 -0.000004413 0.000000783 0.000033091 3 1 -0.000034304 0.000000835 -0.000035700 4 6 -0.000229523 0.000001223 -0.000013539 5 1 -0.000034274 -0.000000759 -0.000035661 6 1 -0.000004381 -0.000000794 0.000033133 7 6 0.000098816 0.000000040 -0.000009322 8 1 0.000008420 -0.000000014 -0.000000723 9 6 0.000140914 -0.000000229 0.000024961 10 1 0.000014974 -0.000000023 0.000004687 11 6 0.000099242 -0.000000192 -0.000009007 12 1 0.000008357 0.000000001 -0.000000782 13 6 0.000140119 -0.000000022 0.000024281 14 1 0.000014716 -0.000000004 0.000004468 15 1 0.000005416 -0.000000090 -0.000003145 16 1 0.000005647 0.000000084 -0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229727 RMS 0.000060234 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 = 0.0004181083 Magnitude of analytic gradient = 0.0004173146 Magnitude of difference = 0.0000051519 Angle between gradients (degrees)= 0.6982 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 = 0.867700779 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49320 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49320 2 -0.04144 -11.23206 3 -0.04140 -10.97097 4 -0.04135 -10.70994 5 -0.04129 -10.44896 6 -0.04123 -10.18796 7 -0.04116 -9.92690 8 -0.04109 -9.66576 9 -0.04101 -9.40456 10 -0.04094 -9.14334 11 -0.04086 -8.88214 12 -0.04078 -8.62100 13 -0.04069 -8.35989 14 -0.04060 -8.09880 15 -0.04049 -7.83768 16 -0.04037 -7.57653 17 -0.04024 -7.31534 18 -0.04008 -7.05411 19 -0.03989 -6.79286 20 -0.03967 -6.53160 21 -0.03941 -6.27032 22 -0.03910 -6.00904 23 -0.03874 -5.74776 24 -0.03832 -5.48647 25 -0.03782 -5.22519 26 -0.03724 -4.96390 27 -0.03657 -4.70262 28 -0.03578 -4.44134 29 -0.03487 -4.18005 30 -0.03382 -3.91876 31 -0.03261 -3.65747 32 -0.03122 -3.39617 33 -0.02965 -3.13487 34 -0.02788 -2.87357 35 -0.02589 -2.61227 36 -0.02368 -2.35097 37 -0.02124 -2.08968 38 -0.01858 -1.82840 39 -0.01570 -1.56713 40 -0.01264 -1.30588 41 -0.00946 -1.04465 42 -0.00628 -0.78346 43 -0.00332 -0.52229 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00557 0.52253 48 -0.01249 0.78380 49 -0.02127 1.04505 50 -0.03114 1.30630 51 -0.04159 1.56755 52 -0.05222 1.82881 53 -0.06274 2.09008 54 -0.07290 2.35136 55 -0.08243 2.61263 56 -0.09109 2.87391 57 -0.09858 3.13518 58 -0.10460 3.39639 59 -0.10886 3.65732 60 -0.11120 3.91522 61 -0.11226 4.16557 62 -0.11300 4.42619 63 -0.11358 4.68745 64 -0.11401 4.94876 65 -0.11432 5.21007 66 -0.11452 5.47139 67 -0.11462 5.73274 -------------------------------------------------------------------------- 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 -2.284173 -0.661643 -0.424119 2 1 0 -1.471886 -1.255653 -0.824231 3 1 0 -3.091714 -1.259320 -0.024940 4 6 0 -2.283007 0.665722 -0.423951 5 1 0 -3.089498 1.264715 -0.024621 6 1 0 -1.469677 1.258406 -0.823910 7 6 0 0.851572 -1.506015 0.628538 8 1 0 0.879192 -2.585436 0.598984 9 6 0 1.538855 -0.735591 -0.218432 10 1 0 2.168355 -1.186960 -0.991718 11 6 0 0.854478 1.504583 0.628378 12 1 0 0.883899 2.583947 0.598477 13 6 0 1.540081 0.732743 -0.218666 14 1 0 2.169991 1.182815 -0.992374 15 1 0 0.213067 -1.117803 1.410305 16 1 0 0.215692 1.117686 1.410566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806300 0.000000 4 C 1.327366 2.123635 2.125795 0.000000 5 H 2.125794 3.099725 2.524036 1.081057 0.000000 6 H 2.123634 2.514060 3.099725 1.082934 1.806300 7 C 3.413787 2.751668 4.004671 3.955978 4.861645 8 H 3.841171 3.053102 4.232724 4.649293 5.564445 9 C 3.829271 3.114807 4.664107 4.075849 5.045834 10 H 4.519196 3.644740 5.348665 4.854834 5.881412 11 C 3.956187 3.891137 4.861935 3.413927 4.004859 12 H 4.649326 4.724018 5.564606 3.841125 4.232790 13 C 4.075713 3.659559 5.045727 3.829182 4.664080 14 H 4.854329 4.386076 5.880942 4.518814 5.348409 15 H 3.131996 2.802003 3.605764 3.574331 4.317678 16 H 3.575109 3.670828 4.318538 3.132607 3.606337 6 7 8 9 10 6 H 0.000000 7 C 3.890992 0.000000 8 H 4.724080 1.080179 0.000000 9 C 3.659767 1.335392 2.127264 0.000000 10 H 4.386713 2.112095 2.479518 1.094521 0.000000 11 C 2.751626 3.010599 4.090199 2.490751 3.405200 12 H 3.052796 4.090200 5.169385 3.480753 4.289322 13 C 3.114688 2.490751 3.480753 1.468335 2.162776 14 H 3.644349 3.405201 4.289324 2.162776 2.369775 15 H 3.670111 1.081460 1.804415 2.134616 3.098008 16 H 2.802348 2.810644 3.848638 2.799827 3.859437 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 C 1.335392 2.127264 0.000000 14 H 2.112095 2.479518 1.094521 0.000000 15 H 2.810645 3.848640 2.799827 3.859438 0.000000 16 H 1.081459 1.804414 2.134616 3.098007 2.235491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260053 1.9643056 1.4820810 ********************************************************************** 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 0.23257 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 4.288580 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851814 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859953 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288579 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859953 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851814 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 4.324443 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114549 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 4.324446 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852576 13 C 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 H 0.000000 0.000000 0.000000 0.000000 13 C 4.114545 0.000000 0.000000 0.000000 14 H 0.000000 0.862933 0.000000 0.000000 15 H 0.000000 0.000000 0.845151 0.000000 16 H 0.000000 0.000000 0.000000 0.845154 Mulliken charges: 1 1 C -0.288580 2 H 0.148186 3 H 0.140047 4 C -0.288579 5 H 0.140047 6 H 0.148186 7 C -0.324443 8 H 0.147423 9 C -0.114549 10 H 0.137067 11 C -0.324446 12 H 0.147424 13 C -0.114545 14 H 0.137067 15 H 0.154849 16 H 0.154846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000347 4 C -0.000346 7 C -0.022171 9 C 0.022518 11 C -0.022177 13 C 0.022522 APT charges: 1 1 C -0.288580 2 H 0.148186 3 H 0.140047 4 C -0.288579 5 H 0.140047 6 H 0.148186 7 C -0.324443 8 H 0.147423 9 C -0.114549 10 H 0.137067 11 C -0.324446 12 H 0.147424 13 C -0.114545 14 H 0.137067 15 H 0.154849 16 H 0.154846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000347 4 C -0.000346 7 C -0.022171 9 C 0.022518 11 C -0.022177 13 C 0.022522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329676216259D+02 E-N=-2.239833340186D+02 KE=-2.079570434029D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.006 0.028 52.733 -15.583 0.016 24.008 This type of calculation cannot be archived. Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 18 minutes 48.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:40:19 2018.