Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd att empt\DA_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=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=700000,71=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=50,44=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=700000,71=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=50,44=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; --------- DA_TS_IRC --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45745 0.68944 -0.25271 H -2.00241 1.23872 0.52937 H -1.30307 1.23946 -1.19223 C -1.45486 -0.69346 -0.25172 H -1.29883 -1.24375 -1.19091 H -1.99843 -1.24387 0.53061 C 1.25435 0.70084 -0.28635 H 1.84179 1.22624 -1.05633 C 1.25631 -0.69671 -0.28695 H 1.84517 -1.21963 -1.05755 C 0.38134 1.41399 0.51252 H 0.08594 1.04525 1.50677 H 0.26871 2.49805 0.37226 C 0.38592 -1.41338 0.51198 H 0.27574 -2.49747 0.36986 H 0.09166 -1.04727 1.50749 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 = 50 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 -1.457448 0.689440 -0.252707 2 1 0 -2.002411 1.238717 0.529373 3 1 0 -1.303067 1.239458 -1.192234 4 6 0 -1.454857 -0.693464 -0.251720 5 1 0 -1.298829 -1.243750 -1.190911 6 1 0 -1.998428 -1.243873 0.530605 7 6 0 1.254346 0.700838 -0.286353 8 1 0 1.841794 1.226238 -1.056327 9 6 0 1.256310 -0.696713 -0.286949 10 1 0 1.845170 -1.219630 -1.057545 11 6 0 0.381345 1.413992 0.512522 12 1 0 0.085942 1.045252 1.506775 13 1 0 0.268710 2.498047 0.372260 14 6 0 0.385924 -1.413381 0.511984 15 1 0 0.275739 -2.497469 0.369856 16 1 0 0.091655 -1.047266 1.507489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100153 0.000000 3 H 1.099575 1.858229 0.000000 4 C 1.382906 2.154818 2.154946 0.000000 5 H 2.154672 3.101136 2.483212 1.099654 0.000000 6 H 2.154979 2.482593 3.101392 1.100206 1.858241 7 C 2.712028 3.400175 2.766061 3.047139 3.334419 8 H 3.437871 4.158426 3.147824 3.898789 3.997808 9 C 3.047470 3.877051 3.334472 2.711398 2.764983 10 H 3.898667 4.833804 3.997080 3.437497 3.146919 11 C 2.119366 2.390250 2.402894 2.897770 3.576068 12 H 2.367368 2.313863 3.041663 2.913674 3.799293 13 H 2.577066 2.601651 2.549935 3.680458 4.347612 14 C 2.899073 3.569043 3.576954 2.118962 2.401461 15 H 3.680748 4.378869 4.347111 2.575996 2.546972 16 H 2.917903 3.250775 3.803007 2.368901 3.041942 6 7 8 9 10 6 H 0.000000 7 C 3.876837 0.000000 8 H 4.833954 1.101817 0.000000 9 C 3.400162 1.397552 2.152318 0.000000 10 H 4.158853 2.152210 2.445871 1.101825 0.000000 11 C 3.567617 1.381637 2.151616 2.420701 3.397626 12 H 3.246166 2.167740 3.112115 2.760733 3.847117 13 H 4.378008 2.152954 2.476480 3.408284 4.283771 14 C 2.390443 2.421037 3.398050 1.381839 2.151827 15 H 2.601765 3.408438 4.283984 2.153053 2.476583 16 H 2.315471 2.761446 3.847721 2.167790 3.111900 11 12 13 14 15 11 C 0.000000 12 H 1.100804 0.000000 13 H 1.098879 1.852334 0.000000 14 C 2.827377 2.669171 3.915678 0.000000 15 H 3.915486 3.725517 4.995521 1.098903 0.000000 16 H 2.670519 2.092526 3.726840 1.100756 1.852345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3781379 3.8576219 2.4543716 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2040117448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655206994 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.78D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.04D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.69D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.25D-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 -- -1.36486 -1.17085 -1.10550 -0.89139 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61841 -0.58404 -0.53130 -0.51041 Alpha occ. eigenvalues -- -0.49725 -0.46891 -0.45570 -0.43862 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32397 Alpha virt. eigenvalues -- 0.02318 0.03377 0.10689 0.15319 0.15512 Alpha virt. eigenvalues -- 0.16101 0.16360 0.16854 0.16980 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21906 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212104 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895397 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891912 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212148 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892001 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895369 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878489 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165133 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878508 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169272 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 H 0.897633 0.000000 0.000000 0.000000 14 C 0.000000 4.169156 0.000000 0.000000 15 H 0.000000 0.000000 0.897649 0.000000 16 H 0.000000 0.000000 0.000000 0.890070 Mulliken charges: 1 1 C -0.212104 2 H 0.104603 3 H 0.108088 4 C -0.212148 5 H 0.107999 6 H 0.104631 7 C -0.165066 8 H 0.121511 9 C -0.165133 10 H 0.121492 11 C -0.169272 12 H 0.109906 13 H 0.102367 14 C -0.169156 15 H 0.102351 16 H 0.109930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000587 4 C 0.000483 7 C -0.043556 9 C -0.043641 11 C 0.043002 14 C 0.043125 APT charges: 1 1 C -0.212104 2 H 0.104603 3 H 0.108088 4 C -0.212148 5 H 0.107999 6 H 0.104631 7 C -0.165066 8 H 0.121511 9 C -0.165133 10 H 0.121492 11 C -0.169272 12 H 0.109906 13 H 0.102367 14 C -0.169156 15 H 0.102351 16 H 0.109930 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000587 4 C 0.000483 7 C -0.043556 9 C -0.043641 11 C 0.043002 14 C 0.043125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0014 Z= 0.1269 Tot= 0.5604 N-N= 1.422040117448D+02 E-N=-2.403748782049D+02 KE=-2.140113964894D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.351 -0.024 63.242 -7.310 -0.014 28.358 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050951 -0.000100585 0.000053300 2 1 -0.000066502 0.000042302 0.000000207 3 1 0.000013059 -0.000005536 -0.000014666 4 6 -0.000056551 0.000026524 -0.000095256 5 1 -0.000022134 0.000001362 -0.000002958 6 1 -0.000013410 -0.000001344 0.000004036 7 6 0.000051294 -0.000139089 -0.000112334 8 1 0.000019750 -0.000010305 0.000003426 9 6 0.000034126 0.000015129 -0.000007897 10 1 -0.000014095 -0.000002733 -0.000004384 11 6 -0.000091208 0.000233829 0.000179744 12 1 0.000065447 0.000024739 0.000026331 13 1 -0.000020554 0.000005212 -0.000033591 14 6 0.000060955 -0.000102845 0.000014652 15 1 0.000009454 -0.000001905 -0.000010557 16 1 -0.000020582 0.000015244 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233829 RMS 0.000062994 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 0.2496 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 -1.468610 0.696297 -0.242661 2 1 0 -2.040248 1.235312 0.528449 3 1 0 -1.341255 1.236186 -1.192889 4 6 0 -1.465997 -0.700390 -0.241676 5 1 0 -1.337059 -1.240627 -1.191588 6 1 0 -2.036283 -1.240633 0.529658 7 6 0 1.229515 0.695843 -0.284649 8 1 0 1.821355 1.228868 -1.045803 9 6 0 1.231473 -0.691812 -0.285242 10 1 0 1.824798 -1.222354 -1.046984 11 6 0 0.338370 1.409315 0.512084 12 1 0 0.073465 1.049342 1.519084 13 1 0 0.238158 2.495255 0.373479 14 6 0 0.342917 -1.408842 0.511555 15 1 0 0.245179 -2.494791 0.371071 16 1 0 0.079204 -1.051453 1.519743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100872 0.000000 3 H 1.100287 1.857847 0.000000 4 C 1.396689 2.160972 2.161178 0.000000 5 H 2.160889 3.095687 2.476816 1.100370 0.000000 6 H 2.161117 2.475949 3.095943 1.100930 1.857849 7 C 2.698452 3.412258 2.779519 3.035967 3.340622 8 H 3.428197 4.170166 3.166037 3.895553 4.011887 9 C 3.036298 3.883305 3.340648 2.697836 2.778492 10 H 3.895471 4.843624 4.011184 3.427871 3.165214 11 C 2.084037 2.385030 2.399593 2.876587 3.568158 12 H 2.367780 2.341736 3.064497 2.920921 3.818544 13 H 2.555178 2.608180 2.556034 3.673514 4.345981 14 C 2.877861 3.559679 3.568997 2.083611 2.398189 15 H 3.673796 4.377398 4.345449 2.554106 2.553097 16 H 2.925137 3.271702 3.822220 2.369280 3.064784 6 7 8 9 10 6 H 0.000000 7 C 3.883101 0.000000 8 H 4.843747 1.101701 0.000000 9 C 3.412257 1.387656 2.148354 0.000000 10 H 4.170621 2.148254 2.451225 1.101708 0.000000 11 C 3.558302 1.392109 2.158430 2.418284 3.400860 12 H 3.267107 2.171375 3.109019 2.761918 3.848698 13 H 4.376566 2.157268 2.474795 3.402643 4.284362 14 C 2.385208 2.418615 3.401273 1.392318 2.158656 15 H 2.608281 3.402797 4.284565 2.157373 2.474909 16 H 2.343361 2.762624 3.849283 2.171413 3.108761 11 12 13 14 15 11 C 0.000000 12 H 1.101728 0.000000 13 H 1.099326 1.852080 0.000000 14 C 2.818161 2.670278 3.907942 0.000000 15 H 3.907763 3.729383 4.990051 1.099351 0.000000 16 H 2.671690 2.100803 3.730727 1.101686 1.852084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3922550 3.8927659 2.4707606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3043077256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.050393 -0.000100 0.007423 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110499486235 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.56D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.96D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.27D-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 0.012887819 0.006873834 0.005283718 2 1 -0.000801075 -0.000351067 -0.000527000 3 1 -0.000857486 -0.000391163 -0.000136608 4 6 0.012802271 -0.006919872 0.005134825 5 1 -0.000895615 0.000383964 -0.000125919 6 1 -0.000749162 0.000387751 -0.000524695 7 6 0.001767227 -0.004265811 -0.002270138 8 1 0.000483374 0.000162163 0.000553897 9 6 0.001744547 0.004150380 -0.002161845 10 1 0.000453776 -0.000174239 0.000548982 11 6 -0.014401642 -0.003429733 -0.002950864 12 1 0.001171969 0.000457757 0.000323483 13 1 -0.000225433 -0.000189487 -0.000178199 14 6 -0.014272159 0.003529938 -0.003106526 15 1 -0.000195959 0.000192257 -0.000155493 16 1 0.001087549 -0.000416672 0.000292382 ------------------------------------------------------------------- Cartesian Forces: Max 0.014401642 RMS 0.004548045 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 = 0.000011149 at pt 45 Maximum DWI gradient std dev = 0.024042044 at pt 36 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 0.24950 # 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 -1.453519 0.703923 -0.236422 2 1 0 -2.052543 1.231428 0.522612 3 1 0 -1.352814 1.232103 -1.196987 4 6 0 -1.451038 -0.708029 -0.235604 5 1 0 -1.349122 -1.236733 -1.195791 6 1 0 -2.048272 -1.236649 0.524058 7 6 0 1.231395 0.690976 -0.287125 8 1 0 1.828488 1.231569 -1.038409 9 6 0 1.233391 -0.687004 -0.287667 10 1 0 1.831765 -1.225198 -1.039658 11 6 0 0.321820 1.405302 0.508188 12 1 0 0.088695 1.054708 1.526905 13 1 0 0.235271 2.493124 0.371034 14 6 0 0.326430 -1.404781 0.507575 15 1 0 0.242689 -2.492663 0.368983 16 1 0 0.093520 -1.056297 1.527024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101464 0.000000 3 H 1.100819 1.856514 0.000000 4 C 1.411955 2.167532 2.167492 0.000000 5 H 2.167357 3.088613 2.468840 1.100851 0.000000 6 H 2.167459 2.468081 3.088753 1.101460 1.856527 7 C 2.685424 3.425203 2.792633 3.025775 3.346760 8 H 3.419527 4.183203 3.185251 3.893819 4.026722 9 C 3.026019 3.890283 3.346385 2.685016 2.792180 10 H 3.893557 4.854230 4.025497 3.419175 3.184738 11 C 2.048952 2.380765 2.396251 2.856995 3.560329 12 H 2.368712 2.371653 3.086909 2.929925 3.838111 13 H 2.534216 2.617049 2.563372 3.668655 4.344776 14 C 2.858038 3.550962 3.560695 2.048699 2.395239 15 H 3.669033 4.377277 4.344166 2.533605 2.561199 16 H 2.932822 3.293648 3.840430 2.369348 3.086665 6 7 8 9 10 6 H 0.000000 7 C 3.889726 0.000000 8 H 4.854139 1.101448 0.000000 9 C 3.424956 1.377982 2.144453 0.000000 10 H 4.183303 2.144405 2.456770 1.101451 0.000000 11 C 3.549295 1.403607 2.166147 2.417043 3.405186 12 H 3.289779 2.174573 3.104673 2.763433 3.850131 13 H 4.375979 2.161753 2.473134 3.397551 4.285413 14 C 2.380703 2.417169 3.405376 1.403636 2.166152 15 H 2.617274 3.397584 4.285489 2.161732 2.473034 16 H 2.371865 2.763849 3.850441 2.174578 3.104494 11 12 13 14 15 11 C 0.000000 12 H 1.102292 0.000000 13 H 1.099845 1.851098 0.000000 14 C 2.810086 2.672945 3.901361 0.000000 15 H 3.901253 3.734748 4.985793 1.099868 0.000000 16 H 2.673877 2.111011 3.735612 1.102254 1.851069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4035877 3.9260058 2.4854147 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3877278890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000196 0.000006 0.000119 Rot= 1.000000 0.000005 0.000056 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106940900968 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.30D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.71D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.93D-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 0.025991481 0.012847965 0.010781161 2 1 -0.001516851 -0.000714220 -0.000941841 3 1 -0.001610416 -0.000694834 -0.000357777 4 6 0.025937676 -0.012809030 0.010688165 5 1 -0.001637744 0.000687308 -0.000362301 6 1 -0.001516581 0.000704137 -0.000932148 7 6 0.002874154 -0.007078310 -0.003976162 8 1 0.001018300 0.000397290 0.001145499 9 6 0.002893524 0.007073647 -0.003957495 10 1 0.001023915 -0.000399243 0.001147024 11 6 -0.028385836 -0.007488753 -0.007025811 12 1 0.002097974 0.000808710 0.000747687 13 1 -0.000426752 -0.000374695 -0.000328552 14 6 -0.028395334 0.007442522 -0.007057828 15 1 -0.000412945 0.000375277 -0.000313109 16 1 0.002065434 -0.000777771 0.000743488 ------------------------------------------------------------------- Cartesian Forces: Max 0.028395334 RMS 0.009025006 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 = 0.000011185 at pt 13 Maximum DWI gradient std dev = 0.012741056 at pt 24 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 0.49895 # 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 -1.438218 0.711260 -0.230045 2 1 0 -2.063471 1.226905 0.516940 3 1 0 -1.363549 1.227663 -1.200203 4 6 0 -1.435762 -0.715341 -0.229271 5 1 0 -1.360023 -1.232347 -1.199051 6 1 0 -2.059188 -1.232184 0.518420 7 6 0 1.233005 0.686927 -0.289424 8 1 0 1.835960 1.234589 -1.030371 9 6 0 1.235010 -0.682955 -0.289957 10 1 0 1.839279 -1.228221 -1.031606 11 6 0 0.305210 1.400935 0.503879 12 1 0 0.102618 1.059811 1.533119 13 1 0 0.232204 2.490680 0.368671 14 6 0 0.309810 -1.400441 0.503260 15 1 0 0.239693 -2.490226 0.366709 16 1 0 0.107291 -1.061247 1.533140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102188 0.000000 3 H 1.101569 1.854311 0.000000 4 C 1.426603 2.173286 2.173290 0.000000 5 H 2.173176 3.080160 2.460013 1.101592 0.000000 6 H 2.173196 2.459094 3.080329 1.102193 1.854330 7 C 2.671994 3.436358 2.804283 3.015342 3.351840 8 H 3.410958 4.195211 3.204020 3.892062 4.040858 9 C 3.015555 3.895976 3.351345 2.671657 2.804011 10 H 3.891796 4.863856 4.039542 3.410671 3.203684 11 C 2.013414 2.375102 2.391375 2.836743 3.550654 12 H 2.367363 2.398434 3.106262 2.936629 3.854615 13 H 2.512987 2.624735 2.569630 3.663088 4.342104 14 C 2.837714 3.540565 3.550894 2.013202 2.390494 15 H 3.663470 4.375409 4.341463 2.512480 2.567675 16 H 2.939251 3.313686 3.856636 2.367858 3.105986 6 7 8 9 10 6 H 0.000000 7 C 3.895400 0.000000 8 H 4.863734 1.101132 0.000000 9 C 3.436112 1.369884 2.141572 0.000000 10 H 4.195312 2.141540 2.462813 1.101135 0.000000 11 C 3.538914 1.414192 2.173658 2.416050 3.409331 12 H 3.310025 2.176805 3.099435 2.764624 3.850830 13 H 4.374085 2.165229 2.471258 3.392841 4.286454 14 C 2.375014 2.416142 3.409479 1.414204 2.173649 15 H 2.624984 3.392857 4.286508 2.165200 2.471157 16 H 2.398438 2.764975 3.851071 2.176818 3.099287 11 12 13 14 15 11 C 0.000000 12 H 1.103061 0.000000 13 H 1.100525 1.849356 0.000000 14 C 2.801380 2.675141 3.894221 0.000000 15 H 3.894129 3.739259 4.980912 1.100542 0.000000 16 H 2.675984 2.121063 3.740024 1.103050 1.849343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4164967 3.9613329 2.5005599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4913617357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000139 0.000001 0.000129 Rot= 1.000000 0.000001 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101288518606 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.93D-05 Max=6.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.86D-09 Max=9.42D-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 0.036729689 0.016843810 0.015440896 2 1 -0.001945009 -0.001020393 -0.001221859 3 1 -0.002009152 -0.000993191 -0.000409472 4 6 0.036687807 -0.016777455 0.015358475 5 1 -0.002036409 0.000984953 -0.000416734 6 1 -0.001945968 0.001008248 -0.001218477 7 6 0.003286596 -0.008223306 -0.005148699 8 1 0.001506724 0.000611352 0.001703324 9 6 0.003303212 0.008229203 -0.005133445 10 1 0.001516931 -0.000610288 0.001707757 11 6 -0.039538081 -0.010904995 -0.010748476 12 1 0.002685002 0.001058737 0.000919181 13 1 -0.000670162 -0.000546330 -0.000499618 14 6 -0.039575044 0.010829480 -0.010750457 15 1 -0.000660525 0.000544762 -0.000485983 16 1 0.002664389 -0.001034588 0.000903586 ------------------------------------------------------------------- Cartesian Forces: Max 0.039575044 RMS 0.012579394 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 = 0.000013836 at pt 28 Maximum DWI gradient std dev = 0.007648473 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 0.74840 # 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 -1.422607 0.718111 -0.223443 2 1 0 -2.073013 1.221962 0.511418 3 1 0 -1.372932 1.222822 -1.202425 4 6 0 -1.420165 -0.722162 -0.222700 5 1 0 -1.369531 -1.227543 -1.201311 6 1 0 -2.068736 -1.227300 0.512909 7 6 0 1.234250 0.683678 -0.291521 8 1 0 1.843770 1.237847 -1.021655 9 6 0 1.236260 -0.679703 -0.292048 10 1 0 1.847141 -1.231470 -1.022868 11 6 0 0.288544 1.396274 0.499126 12 1 0 0.115345 1.064754 1.537916 13 1 0 0.228547 2.487925 0.366001 14 6 0 0.293126 -1.395813 0.498509 15 1 0 0.236075 -2.487481 0.364098 16 1 0 0.119935 -1.066087 1.537862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103138 0.000000 3 H 1.102545 1.851316 0.000000 4 C 1.440275 2.178246 2.178314 0.000000 5 H 2.178213 3.070570 2.450368 1.102566 0.000000 6 H 2.178146 2.449266 3.070767 1.103145 1.851334 7 C 2.657952 3.445642 2.813862 3.004503 3.355616 8 H 3.402423 4.206156 3.221812 3.890146 4.054100 9 C 3.004690 3.900407 3.355037 2.657670 2.813723 10 H 3.889884 4.872471 4.052735 3.402198 3.221620 11 C 1.977384 2.368013 2.384505 2.815757 3.539084 12 H 2.363862 2.422256 3.122407 2.941195 3.868184 13 H 2.491184 2.630777 2.573943 3.656430 4.337629 14 C 2.816670 3.528672 3.539234 1.977199 2.383722 15 H 3.656808 4.371905 4.336962 2.490745 2.572142 16 H 2.943636 3.331332 3.870004 2.364270 3.122122 6 7 8 9 10 6 H 0.000000 7 C 3.899828 0.000000 8 H 4.872324 1.100779 0.000000 9 C 3.445405 1.363382 2.139718 0.000000 10 H 4.206272 2.139695 2.469320 1.100782 0.000000 11 C 3.527052 1.423825 2.180964 2.415326 3.413317 12 H 3.327816 2.178074 3.093351 2.765564 3.850893 13 H 4.370582 2.167737 2.469256 3.388566 4.287505 14 C 2.367910 2.415397 3.413438 1.423832 2.180953 15 H 2.631036 3.388574 4.287548 2.167709 2.469164 16 H 2.422148 2.765866 3.851084 2.178083 3.093207 11 12 13 14 15 11 C 0.000000 12 H 1.104078 0.000000 13 H 1.101374 1.847056 0.000000 14 C 2.792091 2.677006 3.886535 0.000000 15 H 3.886455 3.743100 4.975412 1.101390 0.000000 16 H 2.677801 2.130845 3.743802 1.104070 1.847044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4313014 3.9993202 2.5164119 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6188213509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000084 0.000000 0.000135 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940827649696E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.05D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-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 0.044833966 0.018770504 0.019125650 2 1 -0.002002738 -0.001283754 -0.001373920 3 1 -0.002049957 -0.001250789 -0.000297330 4 6 0.044800192 -0.018683502 0.019043020 5 1 -0.002077578 0.001243659 -0.000305158 6 1 -0.002005553 0.001269926 -0.001371869 7 6 0.002932732 -0.007906480 -0.005623718 8 1 0.001873886 0.000788207 0.002188835 9 6 0.002947991 0.007914932 -0.005607452 10 1 0.001886217 -0.000785655 0.002194335 11 6 -0.047473692 -0.013791937 -0.014135916 12 1 0.002890021 0.001196835 0.000825560 13 1 -0.000955687 -0.000714627 -0.000678270 14 6 -0.047525015 0.013694398 -0.014128816 15 1 -0.000948699 0.000712467 -0.000665905 16 1 0.002873912 -0.001174183 0.000810954 ------------------------------------------------------------------- Cartesian Forces: Max 0.047525015 RMS 0.015146066 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 = 0.000011780 at pt 45 Maximum DWI gradient std dev = 0.005166789 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 0.99785 # 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 -1.406713 0.724427 -0.216623 2 1 0 -2.080919 1.216697 0.506205 3 1 0 -1.380703 1.217660 -1.203624 4 6 0 -1.404281 -0.728447 -0.215907 5 1 0 -1.377411 -1.222408 -1.202544 6 1 0 -2.076654 -1.222091 0.507702 7 6 0 1.235112 0.681139 -0.293402 8 1 0 1.851767 1.241302 -1.012308 9 6 0 1.237127 -0.677161 -0.293923 10 1 0 1.855190 -1.234913 -1.013498 11 6 0 0.271869 1.391331 0.493923 12 1 0 0.126627 1.069433 1.541265 13 1 0 0.224188 2.484859 0.362969 14 6 0 0.276432 -1.390905 0.493309 15 1 0 0.231739 -2.484426 0.361114 16 1 0 0.131159 -1.070681 1.541153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104248 0.000000 3 H 1.103688 1.847653 0.000000 4 C 1.452877 2.182400 2.182539 0.000000 5 H 2.182445 3.060062 2.440071 1.103708 0.000000 6 H 2.182293 2.438792 3.060290 1.104255 1.847670 7 C 2.643294 3.452862 2.821143 2.993215 3.357872 8 H 3.393813 4.215745 3.238213 3.887932 4.066159 9 C 2.993378 3.903374 3.357222 2.643058 2.821116 10 H 3.887677 4.879841 4.064759 3.393643 3.238148 11 C 1.940946 2.359292 2.375462 2.794065 3.525585 12 H 2.358035 2.442600 3.135033 2.943418 3.878550 13 H 2.468782 2.634819 2.575982 3.648609 4.331256 14 C 2.794926 3.515233 3.525662 1.940783 2.374764 15 H 3.648978 4.366663 4.330567 2.468395 2.574311 16 H 2.945715 3.346118 3.880211 2.358381 3.134753 6 7 8 9 10 6 H 0.000000 7 C 3.902800 0.000000 8 H 4.879675 1.100397 0.000000 9 C 3.452636 1.358301 2.138776 0.000000 10 H 4.215876 2.138759 2.476218 1.100399 0.000000 11 C 3.513648 1.432512 2.187994 2.414764 3.417072 12 H 3.342721 2.178421 3.086484 2.766174 3.850293 13 H 4.365353 2.169377 2.467151 3.384660 4.288536 14 C 2.359178 2.414818 3.417174 1.432515 2.187985 15 H 2.635081 3.384663 4.288569 2.169351 2.467069 16 H 2.442413 2.766438 3.850445 2.178423 3.086341 11 12 13 14 15 11 C 0.000000 12 H 1.105278 0.000000 13 H 1.102373 1.844270 0.000000 14 C 2.782240 2.678417 3.878308 0.000000 15 H 3.878239 3.746160 4.969291 1.102388 0.000000 16 H 2.679178 2.140119 3.746817 1.105271 1.844257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4482091 4.0401904 2.5330808 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7722483043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000031 0.000000 0.000143 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857889871962E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.88D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.77D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-09 Max=2.30D-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 0.050841854 0.019242935 0.021994308 2 1 -0.001799280 -0.001486500 -0.001406143 3 1 -0.001837051 -0.001452706 -0.000093657 4 6 0.050811598 -0.019140710 0.021909833 5 1 -0.001864594 0.001447319 -0.000101718 6 1 -0.001803473 0.001472270 -0.001404812 7 6 0.002094075 -0.006871753 -0.005610229 8 1 0.002122870 0.000927421 0.002597810 9 6 0.002110139 0.006879920 -0.005593063 10 1 0.002136170 -0.000923967 0.002603795 11 6 -0.052918115 -0.016192762 -0.017180261 12 1 0.002807109 0.001238772 0.000582207 13 1 -0.001260024 -0.000870762 -0.000855692 14 6 -0.052979844 0.016079962 -0.017167181 15 1 -0.001255002 0.000867999 -0.000844213 16 1 0.002793568 -0.001217439 0.000569014 ------------------------------------------------------------------- Cartesian Forces: Max 0.052979844 RMS 0.016972301 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 = 0.000008693 at pt 45 Maximum DWI gradient std dev = 0.003854261 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 1.24730 # 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 -1.390586 0.730210 -0.209607 2 1 0 -2.087077 1.211219 0.501444 3 1 0 -1.386754 1.212272 -1.203850 4 6 0 -1.388163 -0.734197 -0.208918 5 1 0 -1.383561 -1.217036 -1.202800 6 1 0 -2.082827 -1.216664 0.502945 7 6 0 1.235600 0.679188 -0.295069 8 1 0 1.859806 1.244908 -1.002396 9 6 0 1.237620 -0.675208 -0.295584 10 1 0 1.863278 -1.238505 -1.003565 11 6 0 0.255233 1.386137 0.488290 12 1 0 0.136312 1.073768 1.543229 13 1 0 0.219102 2.481508 0.359568 14 6 0 0.259777 -1.385747 0.487681 15 1 0 0.226668 -2.481086 0.357753 16 1 0 0.140799 -1.074943 1.543070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105470 0.000000 3 H 1.104951 1.843497 0.000000 4 C 1.464410 2.185804 2.186009 0.000000 5 H 2.185921 3.048903 2.429311 1.104969 0.000000 6 H 2.185692 2.427888 3.049163 1.105478 1.843513 7 C 2.628071 3.457986 2.826093 2.981478 3.358518 8 H 3.385036 4.223808 3.252968 3.885327 4.076856 9 C 2.981620 3.904801 3.357806 2.627875 2.826164 10 H 3.885079 4.885847 4.075430 3.384917 3.253016 11 C 1.904211 2.348869 2.364252 2.771763 3.510262 12 H 2.349869 2.459201 3.144099 2.943261 3.885676 13 H 2.445833 2.636706 2.575657 3.639676 4.323049 14 C 2.772577 3.500307 3.510277 1.904068 2.363630 15 H 3.640031 4.359722 4.322340 2.445489 2.574098 16 H 2.945436 3.357819 3.887202 2.350169 3.143829 6 7 8 9 10 6 H 0.000000 7 C 3.904234 0.000000 8 H 4.885667 1.099993 0.000000 9 C 3.457773 1.354398 2.138584 0.000000 10 H 4.223955 2.138573 2.483416 1.099995 0.000000 11 C 3.498760 1.440328 2.194708 2.414267 3.420553 12 H 3.354528 2.177950 3.078949 2.766412 3.849049 13 H 4.358430 2.170294 2.464962 3.381045 4.289516 14 C 2.348748 2.414308 3.420638 1.440328 2.194700 15 H 2.636970 3.381043 4.289542 2.170269 2.464890 16 H 2.458955 2.766644 3.849167 2.177947 3.078804 11 12 13 14 15 11 C 0.000000 12 H 1.106623 0.000000 13 H 1.103500 1.841097 0.000000 14 C 2.771888 2.679299 3.869591 0.000000 15 H 3.869531 3.748401 4.962600 1.103515 0.000000 16 H 2.680032 2.148716 3.749020 1.106617 1.841084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4672537 4.0839516 2.5505873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9517798861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000018 0.000000 0.000154 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767307988360E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.63D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-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 0.055279154 0.018882746 0.024220299 2 1 -0.001444301 -0.001630028 -0.001347315 3 1 -0.001478682 -0.001601433 0.000142863 4 6 0.055249615 -0.018769150 0.024133685 5 1 -0.001505715 0.001598042 0.000134708 6 1 -0.001449581 0.001616250 -0.001346537 7 6 0.001037016 -0.005663064 -0.005324787 8 1 0.002274665 0.001033293 0.002939006 9 6 0.001054437 0.005669586 -0.005306883 10 1 0.002288275 -0.001029305 0.002945181 11 6 -0.056599183 -0.018139911 -0.019854491 12 1 0.002543485 0.001214868 0.000274725 13 1 -0.001557922 -0.001006152 -0.001023646 14 6 -0.056668400 0.018016430 -0.019836953 15 1 -0.001554405 0.001002769 -0.001012815 16 1 0.002531541 -0.001194939 0.000262960 ------------------------------------------------------------------- Cartesian Forces: Max 0.056668400 RMS 0.018281739 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 = 0.000006266 at pt 45 Maximum DWI gradient std dev = 0.002897829 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 1.49675 # 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 -1.374281 0.735495 -0.202428 2 1 0 -2.091502 1.205625 0.497228 3 1 0 -1.391112 1.206736 -1.203205 4 6 0 -1.371868 -0.739448 -0.201764 5 1 0 -1.388009 -1.211509 -1.202184 6 1 0 -2.087272 -1.211116 0.498730 7 6 0 1.235743 0.677698 -0.296535 8 1 0 1.867774 1.248622 -0.991982 9 6 0 1.237769 -0.673717 -0.297045 10 1 0 1.871293 -1.242205 -0.993129 11 6 0 0.238678 1.380736 0.482266 12 1 0 0.144375 1.077725 1.543938 13 1 0 0.213327 2.477916 0.355812 14 6 0 0.243201 -1.380383 0.481662 15 1 0 0.220904 -2.477507 0.354033 16 1 0 0.148823 -1.078835 1.543740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106774 0.000000 3 H 1.106302 1.839027 0.000000 4 C 1.474944 2.188555 2.188809 0.000000 5 H 2.188726 3.037342 2.418247 1.106320 0.000000 6 H 2.188440 2.416746 3.037635 1.106782 1.839043 7 C 2.612360 3.461117 2.828834 2.969330 3.357586 8 H 3.376036 4.230303 3.265993 3.882286 4.086142 9 C 2.969450 3.904721 3.356820 2.612202 2.828994 10 H 3.882043 4.890479 4.084695 3.375962 3.266144 11 C 1.867292 2.336798 2.351022 2.748988 3.493311 12 H 2.339495 2.472066 3.149787 2.940848 3.889728 13 H 2.422430 2.636468 2.573065 3.629761 4.313177 14 C 2.749758 3.484038 3.493271 1.867168 2.350469 15 H 3.630102 4.351229 4.312450 2.422123 2.571607 16 H 2.942914 3.366453 3.891136 2.339758 3.149532 6 7 8 9 10 6 H 0.000000 7 C 3.904164 0.000000 8 H 4.890288 1.099574 0.000000 9 C 3.460917 1.351417 2.138979 0.000000 10 H 4.230467 2.138971 2.490830 1.099575 0.000000 11 C 3.482529 1.447388 2.201094 2.413770 3.423747 12 H 3.363257 2.176797 3.070863 2.766275 3.847211 13 H 4.349959 2.170640 2.462704 3.377646 4.290431 14 C 2.336674 2.413800 3.423818 1.447386 2.201088 15 H 2.636732 3.377641 4.290451 2.170616 2.462641 16 H 2.471773 2.766481 3.847302 2.176790 3.070716 11 12 13 14 15 11 C 0.000000 12 H 1.108087 0.000000 13 H 1.104734 1.837643 0.000000 14 C 2.761123 2.679644 3.860467 0.000000 15 H 3.860415 3.749855 4.955430 1.104748 0.000000 16 H 2.680353 2.156565 3.750442 1.108082 1.837629 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4883274 4.1304568 2.5688807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1560106807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000060 0.000000 0.000169 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671325087914E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-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 0.058458993 0.018082895 0.025903973 2 1 -0.001019064 -0.001722813 -0.001226795 3 1 -0.001057168 -0.001706025 0.000375905 4 6 0.058428582 -0.017960869 0.025815464 5 1 -0.001083358 0.001704644 0.000367743 6 1 -0.001025230 0.001709996 -0.001226526 7 6 -0.000068293 -0.004542797 -0.004907903 8 1 0.002350910 0.001111188 0.003222201 9 6 -0.000049788 0.004547115 -0.004889375 10 1 0.002364436 -0.001106922 0.003228405 11 6 -0.058961047 -0.019645192 -0.022121870 12 1 0.002182599 0.001152182 -0.000043431 13 1 -0.001830212 -0.001115992 -0.001176733 14 6 -0.059035220 0.019514305 -0.022100820 15 1 -0.001827857 0.001112010 -0.001166407 16 1 0.002171716 -0.001133725 -0.000053832 ------------------------------------------------------------------- Cartesian Forces: Max 0.059035220 RMS 0.019198310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004953 at pt 33 Maximum DWI gradient std dev = 0.002232423 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 1.74620 # 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 -1.357852 0.740331 -0.195117 2 1 0 -2.094303 1.199982 0.493601 3 1 0 -1.393900 1.201101 -1.201815 4 6 0 -1.355447 -0.744250 -0.194476 5 1 0 -1.390881 -1.205877 -1.200822 6 1 0 -2.090093 -1.205513 0.495103 7 6 0 1.235580 0.676557 -0.297822 8 1 0 1.875604 1.252417 -0.981103 9 6 0 1.237610 -0.672574 -0.298327 10 1 0 1.879167 -1.245987 -0.982231 11 6 0 0.222230 1.375176 0.475898 12 1 0 0.150885 1.081312 1.543551 13 1 0 0.206931 2.474134 0.351721 14 6 0 0.226733 -1.374859 0.475301 15 1 0 0.214514 -2.473739 0.349975 16 1 0 0.155299 -1.082364 1.543319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108139 0.000000 3 H 1.107723 1.834394 0.000000 4 C 1.484582 2.190752 2.191027 0.000000 5 H 2.190949 3.025563 2.406980 1.107739 0.000000 6 H 2.190636 2.405499 3.025890 1.108146 1.834409 7 C 2.596248 3.462433 2.829578 2.956821 3.355184 8 H 3.366785 4.235287 3.277347 3.878808 4.094070 9 C 2.956920 3.903237 3.354369 2.596125 2.829819 10 H 3.878569 4.893803 4.092606 3.366753 3.277591 11 C 1.830287 2.323216 2.336001 2.725882 3.474961 12 H 2.327127 2.481400 3.152419 2.936401 3.890997 13 H 2.398677 2.634249 2.568413 3.619026 4.301845 14 C 2.726609 3.466605 3.474873 1.830181 2.335512 15 H 3.619351 4.341369 4.301104 2.398403 2.567048 16 H 2.938367 3.372199 3.892300 2.327361 3.152180 6 7 8 9 10 6 H 0.000000 7 C 3.902693 0.000000 8 H 4.893603 1.099145 0.000000 9 C 3.462248 1.349133 2.139816 0.000000 10 H 4.235466 2.139812 2.498407 1.099146 0.000000 11 C 3.465135 1.453818 2.207162 2.413234 3.426670 12 H 3.369094 2.175096 3.062321 2.765791 3.844847 13 H 4.340124 2.170555 2.460382 3.374409 4.291281 14 C 2.323091 2.413255 3.426729 1.453814 2.207158 15 H 2.634515 3.374400 4.291297 2.170533 2.460329 16 H 2.481070 2.765974 3.844914 2.175083 3.062172 11 12 13 14 15 11 C 0.000000 12 H 1.109652 0.000000 13 H 1.106058 1.833999 0.000000 14 C 2.750038 2.679493 3.851027 0.000000 15 H 3.850981 3.750608 4.947879 1.106071 0.000000 16 H 2.680181 2.163681 3.751167 1.109648 1.833985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5112506 4.1794823 2.5878706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3827727258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000097 0.000000 0.000185 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571733641636E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.60D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-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 0.060478924 0.017031130 0.027067695 2 1 -0.000577977 -0.001773908 -0.001067938 3 1 -0.000627990 -0.001775537 0.000584867 4 6 0.060446718 -0.016903341 0.026977872 5 1 -0.000653091 0.001776030 0.000576764 6 1 -0.000584862 0.001762321 -0.001068166 7 6 -0.001126556 -0.003596706 -0.004436201 8 1 0.002369128 0.001165740 0.003454487 9 6 -0.001107527 0.003598697 -0.004417145 10 1 0.002382327 -0.001161378 0.003460622 11 6 -0.060174499 -0.020687820 -0.023925109 12 1 0.001781842 0.001070793 -0.000341644 13 1 -0.002064151 -0.001196911 -0.001311957 14 6 -0.060251335 0.020552327 -0.023901328 15 1 -0.002062686 0.001192393 -0.001302053 16 1 0.001771736 -0.001053829 -0.000350766 ------------------------------------------------------------------- Cartesian Forces: Max 0.060478924 RMS 0.019758492 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 = 0.000004841 at pt 19 Maximum DWI gradient std dev = 0.001778477 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 1.99567 # 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 -1.341340 0.744769 -0.187698 2 1 0 -2.095631 1.194322 0.490569 3 1 0 -1.395287 1.195383 -1.199804 4 6 0 -1.338944 -0.748652 -0.187082 5 1 0 -1.392347 -1.200155 -1.198837 6 1 0 -2.091443 -1.199888 0.492070 7 6 0 1.235143 0.675673 -0.298953 8 1 0 1.883272 1.256286 -0.969756 9 6 0 1.237178 -0.671691 -0.299453 10 1 0 1.886877 -1.249841 -0.970865 11 6 0 0.205912 1.369500 0.469232 12 1 0 0.155974 1.084570 1.542227 13 1 0 0.199974 2.470207 0.347303 14 6 0 0.210393 -1.369220 0.468641 15 1 0 0.207561 -2.469827 0.345588 16 1 0 0.160356 -1.085571 1.541967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109549 0.000000 3 H 1.109199 1.829712 0.000000 4 C 1.493423 2.192473 2.192728 0.000000 5 H 2.192655 3.013673 2.395541 1.109214 0.000000 6 H 2.192357 2.394215 3.014033 1.109556 1.829727 7 C 2.579810 3.462138 2.828568 2.944001 3.351452 8 H 3.357289 4.238875 3.287185 3.874924 4.100764 9 C 2.944079 3.900481 3.350593 2.579721 2.828882 10 H 3.874688 4.895926 4.099286 3.357295 3.287515 11 C 1.793274 2.308298 2.319447 2.702572 3.455433 12 H 2.313018 2.487519 3.152368 2.930186 3.889820 13 H 2.374660 2.630249 2.561947 3.607616 4.289242 14 C 2.703259 3.448185 3.455302 1.793188 2.319018 15 H 3.607924 4.330323 4.288487 2.374417 2.560668 16 H 2.932059 3.375326 3.891026 2.313228 3.152146 6 7 8 9 10 6 H 0.000000 7 C 3.899952 0.000000 8 H 4.895721 1.098708 0.000000 9 C 3.461968 1.347366 2.140990 0.000000 10 H 4.239069 2.140988 2.506130 1.098709 0.000000 11 C 3.446754 1.459733 2.212926 2.412643 3.429354 12 H 3.372308 2.172958 3.053376 2.765002 3.842022 13 H 4.329105 2.170155 2.457995 3.371291 4.292082 14 C 2.308175 2.412655 3.429402 1.459728 2.212923 15 H 2.630516 3.371280 4.292092 2.170135 2.457950 16 H 2.487157 2.765164 3.842068 2.172941 3.053225 11 12 13 14 15 11 C 0.000000 12 H 1.111304 0.000000 13 H 1.107455 1.830237 0.000000 14 C 2.738724 2.678924 3.841358 0.000000 15 H 3.841318 3.750779 4.940040 1.107468 0.000000 16 H 2.679591 2.170145 3.751312 1.111300 1.830223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5358293 4.2307896 2.6074537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6297704829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000127 0.000000 0.000203 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470292735826E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.19D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.36D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061262534 0.015776491 0.027669520 2 1 -0.000156493 -0.001790008 -0.000887015 3 1 -0.000226376 -0.001816183 0.000757924 4 6 0.061228017 -0.015645900 0.027579304 5 1 -0.000250201 0.001818325 0.000749949 6 1 -0.000163941 0.001779767 -0.000887734 7 6 -0.002084802 -0.002827665 -0.003946702 8 1 0.002342144 0.001199846 0.003639355 9 6 -0.002065836 0.002827438 -0.003927227 10 1 0.002354857 -0.001195518 0.003645364 11 6 -0.060204304 -0.021208651 -0.025179763 12 1 0.001378616 0.000984405 -0.000602428 13 1 -0.002251244 -0.001245150 -0.001427790 14 6 -0.060281683 0.021071519 -0.025154127 15 1 -0.002250438 0.001240192 -0.001418265 16 1 0.001369150 -0.000968908 -0.000610364 ------------------------------------------------------------------- Cartesian Forces: Max 0.061262534 RMS 0.019935556 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 = 0.000005360 at pt 19 Maximum DWI gradient std dev = 0.001482578 at pt 47 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 2.24515 # 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 -1.324779 0.748846 -0.180189 2 1 0 -2.095646 1.188645 0.488122 3 1 0 -1.395454 1.189563 -1.197279 4 6 0 -1.322393 -0.752694 -0.179598 5 1 0 -1.392589 -1.194326 -1.196339 6 1 0 -2.091482 -1.194242 0.489619 7 6 0 1.234463 0.674980 -0.299952 8 1 0 1.890805 1.260240 -0.957879 9 6 0 1.236503 -0.670997 -0.300446 10 1 0 1.894451 -1.253781 -0.958969 11 6 0 0.189737 1.363753 0.462302 12 1 0 0.159799 1.087566 1.540105 13 1 0 0.192492 2.466175 0.342539 14 6 0 0.194198 -1.363510 0.461719 15 1 0 0.200080 -2.465812 0.340854 16 1 0 0.164151 -1.088519 1.539821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110991 0.000000 3 H 1.110720 1.825061 0.000000 4 C 1.501541 2.193756 2.193940 0.000000 5 H 2.193872 3.001708 2.383890 1.110733 0.000000 6 H 2.193643 2.382892 3.002101 1.110997 1.825077 7 C 2.563107 3.460425 2.826032 2.930913 3.346522 8 H 3.347583 4.241208 3.295726 3.870694 4.106389 9 C 2.930970 3.896579 3.345622 2.563051 2.826415 10 H 3.870459 4.896978 4.104899 3.347625 3.296135 11 C 1.756322 2.292228 2.301605 2.679164 3.434911 12 H 2.297415 2.490767 3.149998 2.922469 3.886523 13 H 2.350442 2.624662 2.553890 3.595639 4.275499 14 C 2.679811 3.428933 3.434742 1.756256 2.301233 15 H 3.595929 4.318230 4.274734 2.350227 2.552691 16 H 2.924254 3.376127 3.887640 2.297606 3.149794 6 7 8 9 10 6 H 0.000000 7 C 3.896065 0.000000 8 H 4.896769 1.098264 0.000000 9 C 3.460271 1.345978 2.142430 0.000000 10 H 4.241417 2.142430 2.514024 1.098265 0.000000 11 C 3.427543 1.465227 2.218392 2.411993 3.431843 12 H 3.373194 2.170470 3.044031 2.763958 3.838788 13 H 4.317039 2.169535 2.455532 3.368270 4.292862 14 C 2.292110 2.411998 3.431880 1.465220 2.218390 15 H 2.624934 3.368257 4.292869 2.169516 2.455495 16 H 2.490378 2.764101 3.838816 2.170448 3.043879 11 12 13 14 15 11 C 0.000000 12 H 1.113029 0.000000 13 H 1.108912 1.826416 0.000000 14 C 2.727267 2.678035 3.831540 0.000000 15 H 3.831504 3.750509 4.931994 1.108924 0.000000 16 H 2.678682 2.176089 3.751018 1.113026 1.826403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5618925 4.2841652 2.6275302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8949885856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000152 0.000000 0.000225 Rot= 1.000000 0.000000 0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369012645401E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060604198 0.014284380 0.027618998 2 1 0.000221267 -0.001774231 -0.000694226 3 1 0.000125395 -0.001830272 0.000887135 4 6 0.060567182 -0.014154674 0.027529726 5 1 0.000103004 0.001833785 0.000879368 6 1 0.000213426 0.001765349 -0.000695416 7 6 -0.002908613 -0.002208645 -0.003454274 8 1 0.002278716 0.001214106 0.003776363 9 6 -0.002890239 0.002206464 -0.003434509 10 1 0.002290824 -0.001209908 0.003782210 11 6 -0.058872796 -0.021111536 -0.025774201 12 1 0.000997136 0.000902155 -0.000814578 13 1 -0.002384667 -0.001255494 -0.001523231 14 6 -0.058948780 0.020976362 -0.025747872 15 1 -0.002384319 0.001250228 -0.001514076 16 1 0.000988266 -0.000888070 -0.000821417 ------------------------------------------------------------------- Cartesian Forces: Max 0.060604198 RMS 0.019659693 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= -0.0004705054 Current lowest Hessian eigenvalue = 0.0020905642 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006293 at pt 19 Maximum DWI gradient std dev = 0.001316303 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 2.49463 # 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 -1.308198 0.752576 -0.172602 2 1 0 -2.094496 1.182920 0.486248 3 1 0 -1.394563 1.183585 -1.194328 4 6 0 -1.305823 -0.756389 -0.172035 5 1 0 -1.391769 -1.188336 -1.193413 6 1 0 -2.090358 -1.188544 0.487741 7 6 0 1.233557 0.674425 -0.300838 8 1 0 1.898278 1.264312 -0.945332 9 6 0 1.235602 -0.670443 -0.301327 10 1 0 1.901963 -1.257840 -0.946403 11 6 0 0.173725 1.357979 0.455132 12 1 0 0.162520 1.090389 1.537297 13 1 0 0.184474 2.462075 0.337373 14 6 0 0.178165 -1.357773 0.454557 15 1 0 0.192063 -2.461730 0.335718 16 1 0 0.166845 -1.091298 1.536991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112449 0.000000 3 H 1.112274 1.820507 0.000000 4 C 1.508967 2.194598 2.194643 0.000000 5 H 2.194579 2.989639 2.371923 1.112286 0.000000 6 H 2.194487 2.371468 2.990064 1.112456 1.820524 7 C 2.546188 3.457457 2.822160 2.917579 3.340495 8 H 3.337735 4.242440 3.303228 3.866198 4.111136 9 C 2.917615 3.891630 3.339557 2.546162 2.822607 10 H 3.865964 4.897089 4.109636 3.337812 3.303712 11 C 1.719494 2.275180 2.282688 2.655740 3.413531 12 H 2.280545 2.491463 3.145627 2.913492 3.881389 13 H 2.326055 2.617653 2.544406 3.583154 4.260675 14 C 2.656347 3.408976 3.413327 1.719448 2.282369 15 H 3.583425 4.305169 4.259900 2.325868 2.543285 16 H 2.915190 3.374876 3.882421 2.280720 3.145441 6 7 8 9 10 6 H 0.000000 7 C 3.891134 0.000000 8 H 4.896879 1.097813 0.000000 9 C 3.457321 1.344870 2.144099 0.000000 10 H 4.242664 2.144101 2.522155 1.097814 0.000000 11 C 3.407626 1.470368 2.223546 2.411288 3.434184 12 H 3.372027 2.167691 3.034230 2.762711 3.835180 13 H 4.304009 2.168774 2.452976 3.365335 4.293672 14 C 2.275069 2.411286 3.434212 1.470359 2.223545 15 H 2.617930 3.365320 4.293676 2.168758 2.452946 16 H 2.491053 2.762837 3.835191 2.167666 3.034076 11 12 13 14 15 11 C 0.000000 12 H 1.114814 0.000000 13 H 1.110410 1.822587 0.000000 14 C 2.715756 2.676952 3.821651 0.000000 15 H 3.821620 3.749962 4.923812 1.110422 0.000000 16 H 2.677579 2.181692 3.750448 1.114810 1.822574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5893125 4.3394411 2.6480103 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1769052873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000174 0.000001 0.000250 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270336771059E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058209433 0.012476481 0.026792075 2 1 0.000536668 -0.001725688 -0.000495442 3 1 0.000411799 -0.001815890 0.000965543 4 6 0.058170102 -0.012352383 0.026705602 5 1 0.000391004 0.001820448 0.000958088 6 1 0.000528631 0.001718114 -0.000497070 7 6 -0.003566701 -0.001706779 -0.002961554 8 1 0.002184290 0.001206340 0.003860604 9 6 -0.003549416 0.001703025 -0.002941668 10 1 0.002195675 -0.001202337 0.003866264 11 6 -0.055912432 -0.020269632 -0.025574466 12 1 0.000654060 0.000830557 -0.000968953 13 1 -0.002456867 -0.001220812 -0.001596985 14 6 -0.055985268 0.020140965 -0.025549028 15 1 -0.002456787 0.001215405 -0.001588231 16 1 0.000645810 -0.000817815 -0.000974779 ------------------------------------------------------------------- Cartesian Forces: Max 0.058209433 RMS 0.018833758 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 = 0.000007485 at pt 19 Maximum DWI gradient std dev = 0.001272579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 2.74411 # 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 -1.291627 0.755944 -0.164935 2 1 0 -2.092297 1.177084 0.484957 3 1 0 -1.392749 1.177360 -1.191017 4 6 0 -1.289263 -0.759721 -0.164392 5 1 0 -1.390024 -1.182094 -1.190128 6 1 0 -2.088186 -1.182733 0.486443 7 6 0 1.232431 0.673973 -0.301630 8 1 0 1.905825 1.268562 -0.931862 9 6 0 1.234481 -0.669992 -0.302113 10 1 0 1.909549 -1.262075 -0.932914 11 6 0 0.157902 1.352233 0.447727 12 1 0 0.164288 1.093160 1.533880 13 1 0 0.175850 2.457945 0.331683 14 6 0 0.162321 -1.352063 0.447159 15 1 0 0.183439 -2.457618 0.330058 16 1 0 0.168584 -1.094027 1.533554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113908 0.000000 3 H 1.113850 1.816110 0.000000 4 C 1.515667 2.194934 2.194755 0.000000 5 H 2.194696 2.977384 2.359456 1.113860 0.000000 6 H 2.194827 2.359822 2.977842 1.113914 1.816127 7 C 2.529085 3.453354 2.817086 2.904006 3.333419 8 H 3.327860 4.242725 3.309995 3.861545 4.115220 9 C 2.904020 3.885694 3.332446 2.529091 2.817596 10 H 3.861310 4.896389 4.113712 3.327970 3.310549 11 C 1.682869 2.257312 2.262870 2.632362 3.391380 12 H 2.262603 2.489871 3.139508 2.903465 3.874646 13 H 2.301505 2.609327 2.533577 3.570157 4.244732 14 C 2.632929 3.388410 3.391142 1.682843 2.262603 15 H 3.570409 4.291157 4.243949 2.301345 2.532531 16 H 2.905077 3.371808 3.875597 2.262764 3.139341 6 7 8 9 10 6 H 0.000000 7 C 3.885217 0.000000 8 H 4.896178 1.097355 0.000000 9 C 3.453236 1.343967 2.145991 0.000000 10 H 4.242965 2.145994 2.530640 1.097356 0.000000 11 C 3.387103 1.475190 2.228341 2.410535 3.436429 12 H 3.369043 2.164658 3.023839 2.761320 3.831207 13 H 4.290029 2.167949 2.450304 3.362497 4.294586 14 C 2.257210 2.410527 3.436449 1.475180 2.228341 15 H 2.609611 3.362481 4.294586 2.167933 2.450281 16 H 2.489442 2.761430 3.831203 2.164629 3.023684 11 12 13 14 15 11 C 0.000000 12 H 1.116641 0.000000 13 H 1.111929 1.818804 0.000000 14 C 2.704300 2.675834 3.811782 0.000000 15 H 3.811754 3.749344 4.915569 1.111940 0.000000 16 H 2.676439 2.187192 3.749807 1.116637 1.818792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6180124 4.3965035 2.6688116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4745550431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000194 0.000001 0.000281 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177244273704E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053732700 0.010262848 0.025045802 2 1 0.000772399 -0.001639222 -0.000294184 3 1 0.000619147 -0.001766581 0.000985788 4 6 0.053691666 -0.010150284 0.024964548 5 1 0.000600149 0.001771804 0.000978785 6 1 0.000764419 0.001632854 -0.000296195 7 6 -0.004020010 -0.001291961 -0.002463443 8 1 0.002061413 0.001170789 0.003881388 9 6 -0.004004297 0.001287161 -0.002443655 10 1 0.002071941 -0.001167037 0.003886852 11 6 -0.051012581 -0.018535569 -0.024432976 12 1 0.000362825 0.000775288 -0.001056150 13 1 -0.002457171 -0.001131984 -0.001646657 14 6 -0.051080670 0.018419049 -0.024410485 15 1 -0.002457183 0.001126655 -0.001638361 16 1 0.000355255 -0.000763809 -0.001061058 ------------------------------------------------------------------- Cartesian Forces: Max 0.053732700 RMS 0.017347201 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 = 0.000008796 at pt 19 Maximum DWI gradient std dev = 0.001372164 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 2.99360 # 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 -1.275106 0.758883 -0.157176 2 1 0 -2.089122 1.171044 0.484302 3 1 0 -1.390112 1.170742 -1.187390 4 6 0 -1.272756 -0.762626 -0.156658 5 1 0 -1.387457 -1.175455 -1.186528 6 1 0 -2.085041 -1.176715 0.485780 7 6 0 1.231074 0.673596 -0.302340 8 1 0 1.913677 1.273078 -0.917031 9 6 0 1.233129 -0.669618 -0.302817 10 1 0 1.917441 -1.266578 -0.918062 11 6 0 0.142317 1.346594 0.440065 12 1 0 0.165237 1.096061 1.529894 13 1 0 0.166463 2.453836 0.325240 14 6 0 0.146715 -1.346459 0.439504 15 1 0 0.174052 -2.453530 0.323646 16 1 0 0.169505 -1.096887 1.529550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115345 0.000000 3 H 1.115435 1.811952 0.000000 4 C 1.521511 2.194622 2.194104 0.000000 5 H 2.194049 2.964804 2.346199 1.115444 0.000000 6 H 2.194522 2.347763 2.965296 1.115350 1.811971 7 C 2.511829 3.448183 2.810886 2.890177 3.325280 8 H 3.318149 4.242234 3.316412 3.856892 4.118912 9 C 2.890167 3.878781 3.324272 2.511866 2.811456 10 H 3.856655 4.895015 4.117398 3.318291 3.317036 11 C 1.646569 2.238771 2.242292 2.609084 3.368493 12 H 2.243764 2.486165 3.131823 2.892576 3.866470 13 H 2.276777 2.599716 2.521369 3.556572 4.227513 14 C 2.609610 3.367313 3.368222 1.646562 2.242076 15 H 3.556802 4.276132 4.226723 2.276642 2.520399 16 H 2.894102 3.367113 3.867338 2.243913 3.131674 6 7 8 9 10 6 H 0.000000 7 C 3.878326 0.000000 8 H 4.894805 1.096891 0.000000 9 C 3.448085 1.343216 2.148132 0.000000 10 H 4.242489 2.148136 2.539659 1.096891 0.000000 11 C 3.366052 1.479690 2.232673 2.409741 3.438639 12 H 3.364437 2.161381 3.012610 2.759863 3.826848 13 H 4.275038 2.167143 2.447485 3.359791 4.295719 14 C 2.238681 2.409728 3.438650 1.479679 2.232674 15 H 2.600009 3.359773 4.295717 2.167128 2.447468 16 H 2.485721 2.759957 3.826830 2.161348 3.012454 11 12 13 14 15 11 C 0.000000 12 H 1.118489 0.000000 13 H 1.113442 1.815143 0.000000 14 C 2.693056 2.674920 3.802064 0.000000 15 H 3.802039 3.748961 4.907372 1.113453 0.000000 16 H 2.675502 2.192952 3.749400 1.118484 1.815133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6479656 4.4552900 2.6898440 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7874564818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000215 0.000001 0.000324 Rot= 1.000000 0.000000 0.000232 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.932737328665E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046819349 0.007577387 0.022235357 2 1 0.000909465 -0.001504719 -0.000093789 3 1 0.000731305 -0.001670357 0.000939891 4 6 0.046777699 -0.007483452 0.022162272 5 1 0.000714371 0.001675780 0.000933525 6 1 0.000901872 0.001499408 -0.000096094 7 6 -0.004210449 -0.000938258 -0.001947633 8 1 0.001909317 0.001096345 0.003819386 9 6 -0.004196825 0.000933120 -0.001928226 10 1 0.001918785 -0.001092886 0.003824642 11 6 -0.043871444 -0.015756602 -0.022201899 12 1 0.000137009 0.000742893 -0.001065490 13 1 -0.002368777 -0.000978333 -0.001667639 14 6 -0.043933191 0.015658913 -0.022184813 15 1 -0.002368711 0.000973356 -0.001659911 16 1 0.000130226 -0.000732596 -0.001069579 ------------------------------------------------------------------- Cartesian Forces: Max 0.046819349 RMS 0.015091920 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 = 0.000010075 at pt 19 Maximum DWI gradient std dev = 0.001683160 at pt 36 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 3.24308 # 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 -1.258718 0.761244 -0.149292 2 1 0 -2.084999 1.164651 0.484436 3 1 0 -1.386736 1.163494 -1.183472 4 6 0 -1.256384 -0.764955 -0.148800 5 1 0 -1.384154 -1.168184 -1.182638 6 1 0 -2.080951 -1.170345 0.485902 7 6 0 1.229455 0.673277 -0.302972 8 1 0 1.922258 1.277998 -0.900038 9 6 0 1.231515 -0.669300 -0.303441 10 1 0 1.926062 -1.271482 -0.901047 11 6 0 0.127074 1.341206 0.432078 12 1 0 0.165505 1.099424 1.525330 13 1 0 0.156007 2.449850 0.317589 14 6 0 0.131450 -1.341104 0.431521 15 1 0 0.163597 -2.449565 0.316028 16 1 0 0.169744 -1.100205 1.524968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116731 0.000000 3 H 1.117016 1.808173 0.000000 4 C 1.526201 2.193393 2.192363 0.000000 5 H 2.192311 2.951684 2.331680 1.117022 0.000000 6 H 2.193302 2.335000 2.952211 1.116736 1.808191 7 C 2.494466 3.441957 2.803579 2.876052 3.315983 8 H 3.308967 4.241194 3.323084 3.852503 4.122624 9 C 2.876017 3.870839 3.314940 2.494534 2.804210 10 H 3.852264 4.893151 4.121106 3.309140 3.323778 11 C 1.610828 2.219726 2.221082 2.585979 3.344870 12 H 2.224215 2.480420 3.122686 2.881040 3.857017 13 H 2.251847 2.588761 2.507579 3.542222 4.208675 14 C 2.586461 3.345782 3.344564 1.610839 2.220916 15 H 3.542428 4.259942 4.207878 2.251737 2.506686 16 H 2.882471 3.360975 3.857799 2.224350 3.122555 6 7 8 9 10 6 H 0.000000 7 C 3.870407 0.000000 8 H 4.892943 1.096427 0.000000 9 C 3.441880 1.342579 2.150587 0.000000 10 H 4.241463 2.150592 2.549484 1.096427 0.000000 11 C 3.344572 1.483803 2.236339 2.408923 3.440889 12 H 3.358396 2.157841 3.000080 2.758471 3.822049 13 H 4.258887 2.166471 2.444482 3.357304 4.297264 14 C 2.219647 2.408906 3.440893 1.483790 2.236341 15 H 2.589065 3.357285 4.297259 2.166456 2.444470 16 H 2.479961 2.758549 3.822016 2.157803 2.999923 11 12 13 14 15 11 C 0.000000 12 H 1.120328 0.000000 13 H 1.114916 1.811733 0.000000 14 C 2.682314 2.674650 3.792745 0.000000 15 H 3.792723 3.749365 4.899421 1.114925 0.000000 16 H 2.675204 2.199633 3.749779 1.120323 1.811725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6791699 4.5157528 2.7109523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1151938899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000243 0.000001 0.000386 Rot= 1.000000 0.000000 0.000265 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.224448172352E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.84D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037171259 0.004438249 0.018241199 2 1 0.000924822 -0.001305288 0.000099504 3 1 0.000724868 -0.001506953 0.000820516 4 6 0.037130537 -0.004370791 0.018179589 5 1 0.000710397 0.001511972 0.000815032 6 1 0.000918044 0.001300845 0.000097031 7 6 -0.004042363 -0.000622078 -0.001390611 8 1 0.001721311 0.000962264 0.003639944 9 6 -0.004031459 0.000617607 -0.001372019 10 1 0.001729400 -0.000959140 0.003644981 11 6 -0.034278684 -0.011803217 -0.018757598 12 1 -0.000006672 0.000742770 -0.000985260 13 1 -0.002163582 -0.000749122 -0.001651105 14 6 -0.034332097 0.011731613 -0.018748459 15 1 -0.002163276 0.000744848 -0.001644115 16 1 -0.000012506 -0.000733579 -0.000988629 ------------------------------------------------------------------- Cartesian Forces: Max 0.037171259 RMS 0.011988653 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 = 0.000011095 at pt 19 Maximum DWI gradient std dev = 0.002408351 at pt 36 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.49253 # 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 -1.242690 0.762701 -0.141210 2 1 0 -2.079896 1.157683 0.485739 3 1 0 -1.382778 1.155201 -1.179256 4 6 0 -1.240376 -0.766386 -0.140747 5 1 0 -1.380274 -1.159864 -1.178453 6 1 0 -2.075884 -1.163402 0.487190 7 6 0 1.227517 0.673004 -0.303491 8 1 0 1.932469 1.283521 -0.879258 9 6 0 1.229581 -0.669029 -0.303952 10 1 0 1.936320 -1.276986 -0.880238 11 6 0 0.112424 1.336410 0.423586 12 1 0 0.165299 1.104026 1.520096 13 1 0 0.143905 2.446232 0.307701 14 6 0 0.116775 -1.336337 0.423031 15 1 0 0.151497 -2.445970 0.306180 16 1 0 0.169506 -1.104755 1.519714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118029 0.000000 3 H 1.118579 1.805045 0.000000 4 C 1.529089 2.190735 2.188899 0.000000 5 H 2.188849 2.937691 2.315067 1.118584 0.000000 6 H 2.190656 2.321089 2.938258 1.118034 1.805063 7 C 2.477156 3.434644 2.795195 2.861612 3.305381 8 H 3.301152 4.240062 3.331265 3.848956 4.127217 9 C 2.861548 3.861751 3.304299 2.477257 2.795893 10 H 3.848713 4.891165 4.125695 3.301356 3.332033 11 C 1.576220 2.200471 2.199446 2.563258 3.320551 12 H 2.204285 2.472585 3.112179 2.869279 3.846578 13 H 2.226756 2.576305 2.491698 3.526791 4.187566 14 C 2.563684 3.324069 3.320203 1.576245 2.199330 15 H 3.526966 4.242367 4.186760 2.226670 2.490889 16 H 2.870603 3.353735 3.847262 2.204403 3.112067 6 7 8 9 10 6 H 0.000000 7 C 3.861350 0.000000 8 H 4.890962 1.095991 0.000000 9 C 3.434590 1.342034 2.153481 0.000000 10 H 4.240346 2.153486 2.560510 1.095992 0.000000 11 C 3.322920 1.487340 2.238921 2.408139 3.443311 12 H 3.351272 2.153963 2.985299 2.757457 3.816718 13 H 4.241360 2.166128 2.441256 3.355244 4.299570 14 C 2.200403 2.408119 3.443307 1.487327 2.238923 15 H 2.576620 3.355223 4.299562 2.166113 2.441250 16 H 2.472109 2.757515 3.816670 2.153920 2.985140 11 12 13 14 15 11 C 0.000000 12 H 1.122111 0.000000 13 H 1.116300 1.808834 0.000000 14 C 2.672751 2.676056 3.784425 0.000000 15 H 3.784404 3.751834 4.892209 1.116309 0.000000 16 H 2.676573 2.208784 3.752218 1.122107 1.808825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7114870 4.5776362 2.7316877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4553923274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000288 0.000001 0.000487 Rot= 1.000000 0.000000 0.000317 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.310476919407E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024714348 0.001097065 0.013037591 2 1 0.000789896 -0.001013253 0.000270651 3 1 0.000561915 -0.001240931 0.000625996 4 6 0.024676598 -0.001063409 0.012990613 5 1 0.000550526 0.001244725 0.000621717 6 1 0.000784491 0.001009469 0.000268204 7 6 -0.003340507 -0.000318488 -0.000744639 8 1 0.001474560 0.000726905 0.003276492 9 6 -0.003333101 0.000316188 -0.000727593 10 1 0.001480700 -0.000724179 0.003281281 11 6 -0.022319491 -0.006649166 -0.014066173 12 1 -0.000046023 0.000789485 -0.000806162 13 1 -0.001791297 -0.000439310 -0.001579153 14 6 -0.022361362 0.006610110 -0.014066781 15 1 -0.001790614 0.000436163 -0.001573177 16 1 -0.000050639 -0.000781373 -0.000808867 ------------------------------------------------------------------- Cartesian Forces: Max 0.024714348 RMS 0.008056223 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 = 0.000011342 at pt 19 Maximum DWI gradient std dev = 0.004257223 at pt 73 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 = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 3.74183 # 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 -1.227963 0.762513 -0.132791 2 1 0 -2.073792 1.149895 0.489340 3 1 0 -1.379068 1.145134 -1.174620 4 6 0 -1.225678 -0.766185 -0.132360 5 1 0 -1.376659 -1.149772 -1.173855 6 1 0 -2.069822 -1.155649 0.490767 7 6 0 1.225260 0.672780 -0.303675 8 1 0 1.946771 1.289751 -0.850809 9 6 0 1.227328 -0.668805 -0.304122 10 1 0 1.950674 -1.283190 -0.851746 11 6 0 0.099207 1.333331 0.414070 12 1 0 0.165241 1.112427 1.513892 13 1 0 0.129111 2.443827 0.292587 14 6 0 0.103530 -1.333277 0.413512 15 1 0 0.136713 -2.443587 0.291118 16 1 0 0.169410 -1.113082 1.513483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119169 0.000000 3 H 1.120107 1.803172 0.000000 4 C 1.528700 2.185674 2.182424 0.000000 5 H 2.182375 2.922445 2.294907 1.120110 0.000000 6 H 2.185611 2.305548 2.923057 1.119174 1.803186 7 C 2.460804 3.426406 2.786430 2.847291 3.293765 8 H 3.297342 4.240341 3.344694 3.848048 4.135313 9 C 2.847187 3.851577 3.292634 2.460939 2.787205 10 H 3.847795 4.890270 4.133786 3.297578 3.345549 11 C 1.544756 2.182027 2.178223 2.542022 3.296284 12 H 2.185183 2.462597 3.100655 2.859018 3.836533 13 H 2.202139 2.562373 2.472632 3.510016 4.163142 14 C 2.542372 3.303426 3.295874 1.544785 2.178157 15 H 3.510145 4.223593 4.162319 2.202072 2.471922 16 H 2.860197 3.346923 3.837086 2.185270 3.100558 6 7 8 9 10 6 H 0.000000 7 C 3.851215 0.000000 8 H 4.890075 1.095713 0.000000 9 C 3.426378 1.341586 2.156944 0.000000 10 H 4.240637 2.156948 2.572944 1.095715 0.000000 11 C 3.302362 1.489792 2.239489 2.407697 3.446215 12 H 3.344617 2.149530 2.965992 2.757896 3.810905 13 H 4.222655 2.166490 2.437854 3.354194 4.303282 14 C 2.181967 2.407675 3.446204 1.489780 2.239493 15 H 2.562702 3.354170 4.303269 2.166473 2.437851 16 H 2.462097 2.757931 3.810839 2.149479 2.965830 11 12 13 14 15 11 C 0.000000 12 H 1.123730 0.000000 13 H 1.117521 1.807075 0.000000 14 C 2.666612 2.682557 3.779126 0.000000 15 H 3.779105 3.760482 4.887420 1.117529 0.000000 16 H 2.683016 2.225513 3.760826 1.123727 1.807066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7433834 4.6387600 2.7499671 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7898520045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000384 0.000001 0.000667 Rot= 1.000000 0.000000 0.000407 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639473323815E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.64D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 37 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010352380 -0.001475872 0.006993279 2 1 0.000479747 -0.000588826 0.000382998 3 1 0.000184504 -0.000809535 0.000381003 4 6 0.010321135 0.001473438 0.006962690 5 1 0.000177229 0.000811012 0.000378335 6 1 0.000476368 0.000585607 0.000380828 7 6 -0.001756439 0.000001922 0.000097628 8 1 0.001085166 0.000298830 0.002590425 9 6 -0.001753358 0.000000235 0.000111624 10 1 0.001088205 -0.000296659 0.002594857 11 6 -0.009190018 -0.000739932 -0.008479691 12 1 0.000037231 0.000898510 -0.000542446 13 1 -0.001161440 -0.000080849 -0.001411510 14 6 -0.009214698 0.000734579 -0.008488671 15 1 -0.001160371 0.000079223 -0.001407035 16 1 0.000034361 -0.000891683 -0.000544315 ------------------------------------------------------------------- Cartesian Forces: Max 0.010352380 RMS 0.003719302 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 = 0.000009369 at pt 33 Maximum DWI gradient std dev = 0.010599570 at pt 37 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 = 0.24810 NET REACTION COORDINATE UP TO THIS POINT = 3.98993 # 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 -1.219878 0.760052 -0.124478 2 1 0 -2.068006 1.142986 0.498590 3 1 0 -1.381762 1.134378 -1.169013 4 6 0 -1.217636 -0.763751 -0.124090 5 1 0 -1.379455 -1.139023 -1.168296 6 1 0 -2.064082 -1.148802 0.499972 7 6 0 1.224090 0.672636 -0.301941 8 1 0 1.970176 1.293941 -0.810368 9 6 0 1.226157 -0.668651 -0.302366 10 1 0 1.974127 -1.287332 -0.811231 11 6 0 0.091224 1.336368 0.402465 12 1 0 0.167638 1.133965 1.506212 13 1 0 0.113420 2.445959 0.263734 14 6 0 0.095519 -1.336305 0.401891 15 1 0 0.121048 -2.445727 0.262343 16 1 0 0.171770 -1.134498 1.505759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119900 0.000000 3 H 1.121329 1.803304 0.000000 4 C 1.523805 2.178648 2.172947 0.000000 5 H 2.172903 2.908639 2.273403 1.121330 0.000000 6 H 2.178611 2.291792 2.909293 1.119906 1.803311 7 C 2.451961 3.420523 2.784867 2.838462 3.288028 8 H 3.306346 4.247715 3.374845 3.855803 4.155412 9 C 2.838296 3.843836 3.286828 2.452132 2.785731 10 H 3.855526 4.894989 4.153875 3.306607 3.375796 11 C 1.526039 2.170002 2.163338 2.529995 3.279900 12 H 2.173513 2.452241 3.091516 2.859754 3.835748 13 H 2.184187 2.551767 2.451240 3.496335 4.139019 14 C 2.530227 3.291972 3.279387 1.526057 2.163321 15 H 3.496389 4.210301 4.138161 2.184136 2.450656 16 H 2.860712 3.349316 3.836100 2.173547 3.091422 6 7 8 9 10 6 H 0.000000 7 C 3.843537 0.000000 8 H 4.894816 1.095975 0.000000 9 C 3.420521 1.341289 2.159490 0.000000 10 H 4.248009 2.159492 2.581275 1.095978 0.000000 11 C 3.291036 1.490005 2.236790 2.409349 3.449954 12 H 3.347255 2.144373 2.939606 2.764207 3.807443 13 H 4.209469 2.167545 2.434828 3.355510 4.307579 14 C 2.169943 2.409336 3.449943 1.489994 2.236791 15 H 2.552112 3.355490 4.307563 2.167525 2.434819 16 H 2.451702 2.764216 3.807364 2.144309 2.939438 11 12 13 14 15 11 C 0.000000 12 H 1.124750 0.000000 13 H 1.118450 1.807766 0.000000 14 C 2.672677 2.706836 3.784829 0.000000 15 H 3.784808 3.789931 4.891692 1.118456 0.000000 16 H 2.707198 2.268466 3.790211 1.124751 1.807755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7614344 4.6799999 2.7535510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9776005065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000546 0.000002 0.000809 Rot= 1.000000 0.000000 0.000450 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.789130772927E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405861 -0.000966071 0.002602346 2 1 0.000139488 -0.000137343 0.000390377 3 1 -0.000304799 -0.000265276 0.000223248 4 6 0.000389333 0.000947907 0.002584924 5 1 -0.000307157 0.000264308 0.000222168 6 1 0.000138217 0.000135180 0.000388501 7 6 0.000613833 0.000267296 0.001177407 8 1 0.000406603 -0.000294380 0.001501761 9 6 0.000613434 -0.000260199 0.001185800 10 1 0.000405336 0.000295617 0.001505288 11 6 -0.001003075 0.002939447 -0.004419710 12 1 0.000113876 0.000980800 -0.000364123 13 1 -0.000358743 0.000064705 -0.001104480 14 6 -0.001007856 -0.002930116 -0.004427022 15 1 -0.000357887 -0.000065520 -0.001102164 16 1 0.000113534 -0.000976355 -0.000364320 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427022 RMS 0.001357110 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 = 0.000002211 at pt 32 Maximum DWI gradient std dev = 0.033338577 at pt 37 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 = 0.23866 NET REACTION COORDINATE UP TO THIS POINT = 4.22859 # 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 -1.221212 0.758863 -0.118132 2 1 0 -2.064457 1.140563 0.512910 3 1 0 -1.396597 1.129477 -1.162308 4 6 0 -1.218998 -0.762607 -0.117784 5 1 0 -1.394322 -1.134168 -1.161632 6 1 0 -2.060559 -1.146437 0.514223 7 6 0 1.226589 0.672495 -0.296672 8 1 0 1.991784 1.291389 -0.778828 9 6 0 1.228649 -0.668489 -0.297075 10 1 0 1.995736 -1.284732 -0.779625 11 6 0 0.089516 1.345170 0.390271 12 1 0 0.170729 1.167020 1.498105 13 1 0 0.106717 2.451981 0.226336 14 6 0 0.093807 -1.345087 0.389687 15 1 0 0.114378 -2.451733 0.225007 16 1 0 0.174872 -1.167452 1.497619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120254 0.000000 3 H 1.121793 1.803473 0.000000 4 C 1.521471 2.175921 2.168537 0.000000 5 H 2.168508 2.903028 2.263646 1.121792 0.000000 6 H 2.175900 2.287003 2.903685 1.120260 1.803472 7 C 2.455823 3.421329 2.799868 2.841199 3.298691 8 H 3.323168 4.259627 3.413853 3.868462 4.182771 9 C 2.840981 3.843603 3.297457 2.456008 2.800766 10 H 3.868153 4.902843 4.181240 3.323426 3.414834 11 C 1.523232 2.167141 2.159990 2.532400 3.279832 12 H 2.171708 2.442819 3.087996 2.875048 3.849553 13 H 2.179152 2.552633 2.436658 3.494211 4.127958 14 C 2.532540 3.294198 3.279246 1.523241 2.160002 15 H 3.494205 4.211270 4.127075 2.179115 2.436169 16 H 2.875829 3.363210 3.849755 2.171704 3.087895 6 7 8 9 10 6 H 0.000000 7 C 3.843358 0.000000 8 H 4.902698 1.095914 0.000000 9 C 3.421333 1.340985 2.157680 0.000000 10 H 4.259894 2.157677 2.576124 1.095917 0.000000 11 C 3.293370 1.489066 2.233452 2.413481 3.452350 12 H 3.361362 2.140239 2.918241 2.776862 3.811797 13 H 4.210531 2.166615 2.431214 3.357085 4.306202 14 C 2.167086 2.413487 3.452354 1.489058 2.233443 15 H 2.552997 3.357077 4.306193 2.166594 2.431190 16 H 2.442266 2.776868 3.811729 2.140172 2.918071 11 12 13 14 15 11 C 0.000000 12 H 1.125002 0.000000 13 H 1.119018 1.809038 0.000000 14 C 2.690260 2.746851 3.800602 0.000000 15 H 3.800579 3.836578 4.903720 1.119021 0.000000 16 H 2.747140 2.334476 3.836809 1.125006 1.809027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7547406 4.6839199 2.7367283 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9135483963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000276 0.000001 0.000297 Rot= 1.000000 0.000001 0.000098 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874085119955E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.92D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673685 -0.000075360 0.001652469 2 1 0.000111387 -0.000047349 0.000345670 3 1 -0.000405403 -0.000084645 0.000221215 4 6 -0.000677682 0.000065004 0.001642163 5 1 -0.000405319 0.000083590 0.000220361 6 1 0.000110748 0.000046227 0.000343919 7 6 0.001087154 0.000128568 0.001666010 8 1 0.000230396 -0.000237614 0.000738992 9 6 0.001086002 -0.000123236 0.001670786 10 1 0.000229162 0.000238251 0.000740633 11 6 -0.000283845 0.002630982 -0.003400261 12 1 0.000033625 0.000867220 -0.000360555 13 1 -0.000097630 -0.000061947 -0.000860236 14 6 -0.000282106 -0.002625802 -0.003401824 15 1 -0.000097567 0.000061293 -0.000859193 16 1 0.000034764 -0.000865181 -0.000360149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401824 RMS 0.001086947 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 = 0.000000949 at pt 46 Maximum DWI gradient std dev = 0.031832357 at pt 35 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 = 0.24689 NET REACTION COORDINATE UP TO THIS POINT = 4.47548 # 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 -1.223931 0.758533 -0.112293 2 1 0 -2.060382 1.138758 0.529233 3 1 0 -1.415435 1.126981 -1.154654 4 6 0 -1.221721 -0.762308 -0.111977 5 1 0 -1.413134 -1.131715 -1.154013 6 1 0 -2.056498 -1.144673 0.530464 7 6 0 1.230333 0.672288 -0.289924 8 1 0 2.008926 1.287632 -0.755261 9 6 0 1.232388 -0.668267 -0.290311 10 1 0 2.012866 -1.280941 -0.756017 11 6 0 0.088475 1.354287 0.377706 12 1 0 0.171993 1.202574 1.489429 13 1 0 0.103217 2.457351 0.187333 14 6 0 0.092776 -1.354191 0.377123 15 1 0 0.110897 -2.457086 0.186042 16 1 0 0.176193 -1.202952 1.488924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120614 0.000000 3 H 1.122027 1.803211 0.000000 4 C 1.520842 2.174523 2.166590 0.000000 5 H 2.166568 2.899533 2.258698 1.122025 0.000000 6 H 2.174511 2.283434 2.900172 1.120619 1.803205 7 C 2.462195 3.423071 2.820389 2.846454 3.314965 8 H 3.338371 4.269819 3.451315 3.879839 4.209839 9 C 2.846217 3.844388 3.313755 2.462376 2.821268 10 H 3.879522 4.908988 4.208355 3.338611 3.452267 11 C 1.522311 2.164948 2.159060 2.537002 3.283474 12 H 2.170550 2.430956 3.084933 2.892697 3.866435 13 H 2.176483 2.556706 2.424276 3.494460 4.120670 14 C 2.537094 3.297578 3.282873 1.522316 2.159082 15 H 3.494420 4.214537 4.119793 2.176456 2.423845 16 H 2.893383 3.377407 3.866571 2.170533 3.084825 6 7 8 9 10 6 H 0.000000 7 C 3.844170 0.000000 8 H 4.908857 1.096081 0.000000 9 C 3.423069 1.340556 2.155164 0.000000 10 H 4.270051 2.155158 2.568577 1.096084 0.000000 11 C 3.296824 1.488185 2.230738 2.417749 3.454423 12 H 3.375700 2.137144 2.901756 2.791407 3.820823 13 H 4.213868 2.164397 2.426613 3.357477 4.302499 14 C 2.164900 2.417769 3.454440 1.488179 2.230722 15 H 2.557080 3.357478 4.302497 2.164376 2.426577 16 H 2.430422 2.791422 3.820770 2.137080 2.901588 11 12 13 14 15 11 C 0.000000 12 H 1.125131 0.000000 13 H 1.119468 1.809599 0.000000 14 C 2.708482 2.789363 3.816279 0.000000 15 H 3.816255 3.885313 4.914443 1.119471 0.000000 16 H 2.789618 2.405530 3.885522 1.125136 1.809589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7439138 4.6809466 2.7170552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8074961576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000005 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941089159426E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.45D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581507 0.000007195 0.001236079 2 1 0.000119815 -0.000046182 0.000270885 3 1 -0.000337760 -0.000057434 0.000215371 4 6 -0.000580773 -0.000011744 0.001229611 5 1 -0.000336992 0.000056740 0.000214449 6 1 0.000119279 0.000045531 0.000269530 7 6 0.000850091 0.000068069 0.001506077 8 1 0.000185805 -0.000134160 0.000468291 9 6 0.000849917 -0.000065673 0.001509182 10 1 0.000185246 0.000134477 0.000469038 11 6 -0.000182876 0.002035044 -0.002664491 12 1 0.000001734 0.000714034 -0.000354344 13 1 -0.000057854 -0.000129410 -0.000676053 14 6 -0.000179118 -0.002032507 -0.002664073 15 1 -0.000058225 0.000129114 -0.000675441 16 1 0.000003219 -0.000713092 -0.000354112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664491 RMS 0.000860262 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 = 0.000000660 at pt 70 Maximum DWI gradient std dev = 0.031334818 at pt 36 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 4.72489 # 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 -1.226603 0.758270 -0.106546 2 1 0 -2.055786 1.136842 0.545897 3 1 0 -1.434707 1.124887 -1.146560 4 6 0 -1.224385 -0.762062 -0.106259 5 1 0 -1.432354 -1.129653 -1.145953 6 1 0 -2.051910 -1.142789 0.547045 7 6 0 1.234096 0.672065 -0.282803 8 1 0 2.024394 1.284014 -0.733483 9 6 0 1.236150 -0.668036 -0.283175 10 1 0 2.028326 -1.277295 -0.734209 11 6 0 0.087501 1.363276 0.365055 12 1 0 0.172706 1.239387 1.480190 13 1 0 0.100111 2.461793 0.147540 14 6 0 0.091820 -1.363171 0.364477 15 1 0 0.107801 -2.461512 0.146278 16 1 0 0.176987 -1.239732 1.479671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120957 0.000000 3 H 1.122205 1.802857 0.000000 4 C 1.520334 2.173102 2.164957 0.000000 5 H 2.164937 2.896209 2.254541 1.122203 0.000000 6 H 2.173094 2.279635 2.896824 1.120961 1.802849 7 C 2.468508 3.424337 2.841414 2.851669 3.331842 8 H 3.352378 4.278591 3.487311 3.890297 4.236157 9 C 2.851438 3.844709 3.330688 2.468678 2.842250 10 H 3.889993 4.913930 4.234751 3.352599 3.488214 11 C 1.521613 2.162789 2.158455 2.541701 3.287521 12 H 2.169625 2.418594 3.081672 2.911096 3.883966 13 H 2.174102 2.561655 2.411986 3.494559 4.113399 14 C 2.541774 3.300786 3.286936 1.521618 2.158480 15 H 3.494503 4.217696 4.112544 2.174080 2.411594 16 H 2.911728 3.391949 3.884079 2.169605 3.081557 6 7 8 9 10 6 H 0.000000 7 C 3.844499 0.000000 8 H 4.913795 1.096433 0.000000 9 C 3.424323 1.340103 2.152814 0.000000 10 H 4.278788 2.152806 2.561313 1.096436 0.000000 11 C 3.300084 1.487337 2.228144 2.421946 3.456559 12 H 3.390345 2.134606 2.886362 2.806890 3.831524 13 H 4.217085 2.161999 2.422030 3.357369 4.298403 14 C 2.162747 2.421973 3.456581 1.487332 2.228125 15 H 2.562029 3.357373 4.298404 2.161979 2.421991 16 H 2.418092 2.806913 3.831483 2.134546 2.886197 11 12 13 14 15 11 C 0.000000 12 H 1.125226 0.000000 13 H 1.119916 1.809835 0.000000 14 C 2.726450 2.832784 3.831120 0.000000 15 H 3.831093 3.934486 4.923311 1.119919 0.000000 16 H 2.833024 2.479123 3.934688 1.125232 1.809826 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7323179 4.6778938 2.6978454 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7001750751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000066 0.000000 -0.000118 Rot= 1.000000 0.000000 -0.000154 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993592276532E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406163 0.000031720 0.000942902 2 1 0.000109926 -0.000039814 0.000195428 3 1 -0.000250026 -0.000047835 0.000190839 4 6 -0.000404148 -0.000033517 0.000938503 5 1 -0.000249259 0.000047375 0.000189928 6 1 0.000109438 0.000039412 0.000194487 7 6 0.000597305 0.000069513 0.001198757 8 1 0.000119445 -0.000099935 0.000350836 9 6 0.000597979 -0.000068738 0.001201012 10 1 0.000119125 0.000100077 0.000351338 11 6 -0.000126736 0.001566940 -0.002020695 12 1 -0.000006400 0.000571749 -0.000346820 13 1 -0.000041045 -0.000176547 -0.000510131 14 6 -0.000122767 -0.001565562 -0.002019979 15 1 -0.000041630 0.000176377 -0.000509711 16 1 -0.000005044 -0.000571216 -0.000346695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020695 RMS 0.000659607 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 = 0.000000620 at pt 47 Maximum DWI gradient std dev = 0.041491846 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 4.97439 # 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 -1.229023 0.758034 -0.100805 2 1 0 -2.050905 1.134955 0.562282 3 1 0 -1.453475 1.122801 -1.138259 4 6 0 -1.226793 -0.761837 -0.100544 5 1 0 -1.451062 -1.127593 -1.137686 6 1 0 -2.047032 -1.140928 0.563349 7 6 0 1.237585 0.671842 -0.275576 8 1 0 2.038838 1.280488 -0.712095 9 6 0 1.239643 -0.667809 -0.275934 10 1 0 2.042767 -1.273745 -0.712791 11 6 0 0.086557 1.372213 0.352429 12 1 0 0.173329 1.277216 1.470349 13 1 0 0.097137 2.465379 0.107315 14 6 0 0.090898 -1.372102 0.351857 15 1 0 0.104832 -2.465084 0.106076 16 1 0 0.177701 -1.277538 1.469817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121270 0.000000 3 H 1.122383 1.802473 0.000000 4 C 1.519872 2.171709 2.163354 0.000000 5 H 2.163334 2.892893 2.250396 1.122381 0.000000 6 H 2.171703 2.275887 2.893483 1.121274 1.802465 7 C 2.474293 3.425004 2.861712 2.856437 3.348137 8 H 3.365345 4.286165 3.521751 3.899927 4.261382 9 C 2.856222 3.844512 3.347055 2.474451 2.862500 10 H 3.899648 4.917906 4.260066 3.365549 3.522603 11 C 1.520982 2.160804 2.157790 2.546418 3.291466 12 H 2.169024 2.406666 3.078177 2.930151 3.901744 13 H 2.171875 2.567316 2.399661 3.494413 4.105655 14 C 2.546483 3.304079 3.290908 1.520986 2.157814 15 H 3.494346 4.220854 4.104828 2.171858 2.399298 16 H 2.930748 3.407408 3.901849 2.169006 3.078056 6 7 8 9 10 6 H 0.000000 7 C 3.844300 0.000000 8 H 4.917758 1.096816 0.000000 9 C 3.424977 1.339653 2.150538 0.000000 10 H 4.286330 2.150530 2.554236 1.096818 0.000000 11 C 3.303418 1.486532 2.225540 2.426137 3.458691 12 H 3.405888 2.132457 2.871097 2.823057 3.842954 13 H 4.220294 2.159630 2.417768 3.356943 4.294077 14 C 2.160767 2.426164 3.458714 1.486528 2.225521 15 H 2.567685 3.356946 4.294076 2.159612 2.417731 16 H 2.406198 2.823090 3.842925 2.132401 2.870934 11 12 13 14 15 11 C 0.000000 12 H 1.125300 0.000000 13 H 1.120359 1.809806 0.000000 14 C 2.744319 2.876927 3.845270 0.000000 15 H 3.845240 3.983810 4.930469 1.120362 0.000000 16 H 2.877160 2.554758 3.984010 1.125305 1.809797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198283 4.6759056 2.6794309 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5958148043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000074 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000160 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103340013557E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256437 0.000048714 0.000701818 2 1 0.000094796 -0.000031997 0.000132785 3 1 -0.000173639 -0.000040223 0.000162256 4 6 -0.000254542 -0.000049390 0.000698767 5 1 -0.000173074 0.000039893 0.000161441 6 1 0.000094342 0.000031747 0.000132184 7 6 0.000391034 0.000079558 0.000909938 8 1 0.000060248 -0.000081305 0.000266453 9 6 0.000391923 -0.000079422 0.000911636 10 1 0.000059995 0.000081352 0.000266861 11 6 -0.000080097 0.001183284 -0.001470188 12 1 -0.000011035 0.000441836 -0.000338412 13 1 -0.000028084 -0.000210147 -0.000363943 14 6 -0.000076710 -0.001182438 -0.001469635 15 1 -0.000028764 0.000210019 -0.000363635 16 1 -0.000009957 -0.000441483 -0.000338325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470188 RMS 0.000490187 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 = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057133400 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 = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 5.22390 # 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 -1.231174 0.757825 -0.095052 2 1 0 -2.045782 1.133124 0.578338 3 1 0 -1.471642 1.120668 -1.129794 4 6 0 -1.228932 -0.761637 -0.094814 5 1 0 -1.469169 -1.125485 -1.129255 6 1 0 -2.041913 -1.139119 0.579327 7 6 0 1.240771 0.671622 -0.268275 8 1 0 2.052399 1.277021 -0.690891 9 6 0 1.242833 -0.667588 -0.268618 10 1 0 2.056327 -1.270255 -0.691555 11 6 0 0.085642 1.381116 0.339829 12 1 0 0.173911 1.315908 1.459825 13 1 0 0.094285 2.468105 0.066760 14 6 0 0.090007 -1.381000 0.339262 15 1 0 0.101981 -2.467795 0.065540 16 1 0 0.178380 -1.316211 1.459280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121557 0.000000 3 H 1.122573 1.802084 0.000000 4 C 1.519464 2.170368 2.161750 0.000000 5 H 2.161730 2.889580 2.246154 1.122572 0.000000 6 H 2.170364 2.272247 2.890145 1.121560 1.802075 7 C 2.479506 3.425080 2.881153 2.860726 3.363726 8 H 3.377341 4.292637 3.554707 3.908780 4.285515 9 C 2.860531 3.843812 3.362716 2.479652 2.881895 10 H 3.908528 4.920992 4.284289 3.377531 3.555512 11 C 1.520400 2.159017 2.157025 2.551158 3.295253 12 H 2.168723 2.395301 3.074425 2.949756 3.919623 13 H 2.169811 2.573669 2.387353 3.494029 4.097405 14 C 2.551219 3.307502 3.294725 1.520405 2.157049 15 H 3.493955 4.224035 4.096606 2.169797 2.387016 16 H 2.950324 3.423770 3.919726 2.168706 3.074298 6 7 8 9 10 6 H 0.000000 7 C 3.843595 0.000000 8 H 4.920830 1.097202 0.000000 9 C 3.425041 1.339211 2.148305 0.000000 10 H 4.292774 2.148298 2.547280 1.097204 0.000000 11 C 3.306877 1.485764 2.222915 2.430326 3.460798 12 H 3.422325 2.130640 2.855837 2.839782 3.854889 13 H 4.223521 2.157320 2.413902 3.356219 4.289521 14 C 2.158985 2.430353 3.460820 1.485760 2.222896 15 H 2.574032 3.356220 4.289518 2.157302 2.413869 16 H 2.394865 2.839824 3.854871 2.130588 2.855677 11 12 13 14 15 11 C 0.000000 12 H 1.125360 0.000000 13 H 1.120797 1.809565 0.000000 14 C 2.762119 2.921645 3.858741 0.000000 15 H 3.858707 4.033065 4.935906 1.120800 0.000000 16 H 2.921873 2.632122 4.033265 1.125365 1.809556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064661 4.6750973 2.6618104 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4948399987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000072 0.000000 -0.000235 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106237541187E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144451 0.000061514 0.000497400 2 1 0.000080199 -0.000025352 0.000082014 3 1 -0.000111809 -0.000033231 0.000136266 4 6 -0.000143053 -0.000061722 0.000495423 5 1 -0.000111466 0.000032979 0.000135589 6 1 0.000079781 0.000025214 0.000081692 7 6 0.000234735 0.000089494 0.000658953 8 1 0.000013615 -0.000066807 0.000197205 9 6 0.000235517 -0.000089567 0.000660122 10 1 0.000013368 0.000066790 0.000197518 11 6 -0.000042004 0.000855730 -0.001005645 12 1 -0.000015100 0.000322725 -0.000330045 13 1 -0.000017448 -0.000235342 -0.000235714 14 6 -0.000039393 -0.000855181 -0.001005331 15 1 -0.000018178 0.000235226 -0.000235479 16 1 -0.000014314 -0.000322469 -0.000329967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005645 RMS 0.000349248 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 = 0.000000537 at pt 47 Maximum DWI gradient std dev = 0.081892142 at pt 48 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 5.47340 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233100 0.757642 -0.089278 2 1 0 -2.040406 1.131343 0.594161 3 1 0 -1.489334 1.118511 -1.121140 4 6 0 -1.230846 -0.761461 -0.089062 5 1 0 -1.486809 -1.123354 -1.120630 6 1 0 -2.036540 -1.137355 0.595082 7 6 0 1.243705 0.671408 -0.260898 8 1 0 2.065210 1.273630 -0.669742 9 6 0 1.245772 -0.667372 -0.261227 10 1 0 2.069138 -1.266842 -0.670376 11 6 0 0.084752 1.389917 0.327224 12 1 0 0.174432 1.355173 1.448520 13 1 0 0.091560 2.469898 0.025989 14 6 0 0.089140 -1.389796 0.326661 15 1 0 0.099256 -2.469574 0.024784 16 1 0 0.179002 -1.355460 1.447961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121822 0.000000 3 H 1.122773 1.801694 0.000000 4 C 1.519105 2.169076 2.160161 0.000000 5 H 2.160140 2.886285 2.241866 1.122772 0.000000 6 H 2.169074 2.268702 2.886829 1.121825 1.801685 7 C 2.484241 3.424625 2.899900 2.864620 3.378760 8 H 3.388515 4.298114 3.586448 3.916985 4.308790 9 C 2.864444 3.842660 3.377815 2.484377 2.900602 10 H 3.916758 4.923282 4.307647 3.388692 3.587211 11 C 1.519862 2.157409 2.156192 2.555880 3.298882 12 H 2.168643 2.384436 3.070387 2.969697 3.937429 13 H 2.167909 2.580664 2.375158 3.493376 4.088697 14 C 2.555938 3.310992 3.298380 1.519867 2.156215 15 H 3.493295 4.227168 4.087922 2.167898 2.374844 16 H 2.970242 3.440776 3.937531 2.168627 3.070254 6 7 8 9 10 6 H 0.000000 7 C 3.842439 0.000000 8 H 4.923107 1.097586 0.000000 9 C 3.424576 1.338781 2.146125 0.000000 10 H 4.298226 2.146119 2.540475 1.097588 0.000000 11 C 3.310398 1.485031 2.220288 2.434477 3.462855 12 H 3.439396 2.129082 2.840550 2.856867 3.867117 13 H 4.226695 2.155066 2.410476 3.355169 4.284736 14 C 2.157381 2.434503 3.462876 1.485027 2.220269 15 H 2.581021 3.355167 4.284731 2.155048 2.410446 16 H 2.384030 2.856918 3.867112 2.129034 2.840391 11 12 13 14 15 11 C 0.000000 12 H 1.125413 0.000000 13 H 1.121225 1.809164 0.000000 14 C 2.779717 2.966597 3.871388 0.000000 15 H 3.871350 4.081833 4.939477 1.121228 0.000000 16 H 2.966821 2.710636 4.082035 1.125419 1.809155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925704 4.6752137 2.6449467 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974520133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 -0.000163 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108212869301E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.40D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.68D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064895 0.000071051 0.000322928 2 1 0.000067270 -0.000020058 0.000040329 3 1 -0.000062094 -0.000026973 0.000114003 4 6 -0.000063995 -0.000071029 0.000321896 5 1 -0.000061948 0.000026782 0.000113495 6 1 0.000066914 0.000020018 0.000040236 7 6 0.000119696 0.000098272 0.000441863 8 1 -0.000022666 -0.000054951 0.000139669 9 6 0.000120285 -0.000098405 0.000442472 10 1 -0.000022907 0.000054876 0.000139879 11 6 -0.000011319 0.000574625 -0.000614836 12 1 -0.000018571 0.000214027 -0.000319873 13 1 -0.000008754 -0.000252597 -0.000123844 14 6 -0.000009445 -0.000574284 -0.000614747 15 1 -0.000009517 0.000252489 -0.000123665 16 1 -0.000018053 -0.000213843 -0.000319805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614836 RMS 0.000234120 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 = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124457302 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 5.72292 # 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 -1.234864 0.757481 -0.083479 2 1 0 -2.034755 1.129608 0.609875 3 1 0 -1.506727 1.116364 -1.112250 4 6 0 -1.232601 -0.761306 -0.083276 5 1 0 -1.504168 -1.121244 -1.111756 6 1 0 -2.030888 -1.135626 0.610751 7 6 0 1.246460 0.671200 -0.253438 8 1 0 2.077413 1.270347 -0.648494 9 6 0 1.248530 -0.667162 -0.253756 10 1 0 2.081339 -1.263535 -0.649106 11 6 0 0.083880 1.398527 0.314572 12 1 0 0.174867 1.394680 1.436349 13 1 0 0.088966 2.470678 -0.014887 14 6 0 0.088292 -1.398402 0.314010 15 1 0 0.096659 -2.470340 -0.016084 16 1 0 0.179545 -1.394957 1.435773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122071 0.000000 3 H 1.122977 1.801306 0.000000 4 C 1.518789 2.167825 2.158606 0.000000 5 H 2.158584 2.883031 2.237609 1.122976 0.000000 6 H 2.167824 2.265237 2.883563 1.122074 1.801297 7 C 2.488634 3.423714 2.918179 2.868235 3.393453 8 H 3.399037 4.302700 3.617297 3.924701 4.331517 9 C 2.868073 3.841119 3.392552 2.488762 2.918853 10 H 3.924493 4.924876 4.330432 3.399206 3.618032 11 C 1.519365 2.155953 2.155334 2.560525 3.302356 12 H 2.168695 2.373974 3.066036 2.989733 3.954980 13 H 2.166166 2.588240 2.363178 3.492412 4.079596 14 C 2.560580 3.314468 3.301871 1.519370 2.155356 15 H 3.492323 4.230174 4.078832 2.166158 2.362881 16 H 2.990262 3.458130 3.955081 2.168681 3.065895 6 7 8 9 10 6 H 0.000000 7 C 3.840892 0.000000 8 H 4.924687 1.097966 0.000000 9 C 3.423654 1.338363 2.144016 0.000000 10 H 4.302791 2.144010 2.533885 1.097969 0.000000 11 C 3.313894 1.484329 2.217680 2.438540 3.464837 12 H 3.456792 2.127701 2.825193 2.874091 3.879416 13 H 4.229731 2.152864 2.407526 3.353757 4.279736 14 C 2.155929 2.438566 3.464858 1.484326 2.217661 15 H 2.588598 3.353752 4.279727 2.152846 2.407499 16 H 2.373590 2.874151 3.879422 2.127656 2.825033 11 12 13 14 15 11 C 0.000000 12 H 1.125468 0.000000 13 H 1.121640 1.808656 0.000000 14 C 2.796933 3.011386 3.883034 0.000000 15 H 3.882992 4.129655 4.941024 1.121642 0.000000 16 H 3.011611 2.789641 4.129861 1.125473 1.808647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785724 4.6758913 2.6287979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3038003928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 -0.000164 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109401583864E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.31D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008013 0.000078201 0.000172639 2 1 0.000055955 -0.000015908 0.000005152 3 1 -0.000021274 -0.000021621 0.000095041 4 6 -0.000007531 -0.000078092 0.000172468 5 1 -0.000021280 0.000021502 0.000094782 6 1 0.000055733 0.000015976 0.000005206 7 6 0.000033795 0.000106009 0.000252771 8 1 -0.000051719 -0.000045566 0.000091118 9 6 0.000034233 -0.000106152 0.000252935 10 1 -0.000051937 0.000045432 0.000091224 11 6 0.000013686 0.000337401 -0.000283438 12 1 -0.000021304 0.000116404 -0.000306632 13 1 -0.000001701 -0.000262378 -0.000026607 14 6 0.000014878 -0.000337263 -0.000283553 15 1 -0.000002488 0.000262342 -0.000026465 16 1 -0.000021034 -0.000116289 -0.000306643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337401 RMS 0.000145860 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 = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.210040169 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 5.97244 # 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 -1.236509 0.757337 -0.077662 2 1 0 -2.028813 1.127929 0.625533 3 1 0 -1.523927 1.114241 -1.103110 4 6 0 -1.234248 -0.761169 -0.077434 5 1 0 -1.521422 -1.119203 -1.102556 6 1 0 -2.024915 -1.133905 0.626476 7 6 0 1.249092 0.671001 -0.245885 8 1 0 2.089111 1.267200 -0.627020 9 6 0 1.251162 -0.666954 -0.246205 10 1 0 2.093031 -1.260355 -0.627633 11 6 0 0.083018 1.406874 0.301842 12 1 0 0.175187 1.434147 1.423260 13 1 0 0.086507 2.470392 -0.055770 14 6 0 0.087458 -1.406750 0.301267 15 1 0 0.094192 -2.470034 -0.057005 16 1 0 0.180002 -1.434453 1.422649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122305 0.000000 3 H 1.123179 1.800918 0.000000 4 C 1.518508 2.166608 2.157102 0.000000 5 H 2.157078 2.879816 2.233446 1.123180 0.000000 6 H 2.166608 2.261837 2.880385 1.122308 1.800909 7 C 2.492783 3.422399 2.936142 2.871665 3.408000 8 H 3.409032 4.306459 3.647478 3.932053 4.353964 9 C 2.871502 3.839241 3.407060 2.492915 2.936851 10 H 3.931843 4.925843 4.352835 3.409207 3.648253 11 C 1.518905 2.154627 2.154482 2.565044 3.305697 12 H 2.168807 2.363843 3.061351 3.009651 3.972131 13 H 2.164580 2.596336 2.351502 3.491110 4.070183 14 C 2.565102 3.317883 3.305182 1.518913 2.154506 15 H 3.491006 4.233007 4.069358 2.164576 2.351198 16 H 3.010213 3.475638 3.972238 2.168794 3.061191 6 7 8 9 10 6 H 0.000000 7 C 3.838987 0.000000 8 H 4.925624 1.098340 0.000000 9 C 3.422324 1.337956 2.141992 0.000000 10 H 4.306537 2.141985 2.527559 1.098342 0.000000 11 C 3.317277 1.483659 2.215108 2.442474 3.466726 12 H 3.474220 2.126431 2.809738 2.891273 3.891610 13 H 4.232555 2.150711 2.405082 3.351959 4.274534 14 C 2.154606 2.442502 3.466748 1.483655 2.215087 15 H 2.596729 3.351950 4.274522 2.150692 2.405056 16 H 2.363447 2.891348 3.891628 2.126386 2.809564 11 12 13 14 15 11 C 0.000000 12 H 1.125530 0.000000 13 H 1.122038 1.808092 0.000000 14 C 2.813627 3.055693 3.893547 0.000000 15 H 3.893496 4.176167 4.940432 1.122042 0.000000 16 H 3.055937 2.868604 4.176396 1.125536 1.808084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768483 4.6648015 2.6133337 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2139976032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 -0.000167 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916584968E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033954 0.000083408 0.000041852 2 1 0.000045679 -0.000012577 -0.000025145 3 1 0.000013068 -0.000017116 0.000078348 4 6 0.000034051 -0.000083755 0.000042525 5 1 0.000013077 0.000017218 0.000078893 6 1 0.000046029 0.000012895 -0.000025299 7 6 -0.000032464 0.000112814 0.000086604 8 1 -0.000075504 -0.000038308 0.000049207 9 6 -0.000032205 -0.000112986 0.000086506 10 1 -0.000075638 0.000038065 0.000049209 11 6 0.000034529 0.000141149 0.000001217 12 1 -0.000023285 0.000030146 -0.000290225 13 1 0.000003989 -0.000265734 0.000057940 14 6 0.000034866 -0.000141384 0.000001036 15 1 0.000003147 0.000266268 0.000058197 16 1 -0.000023294 -0.000030103 -0.000290867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290867 RMS 0.000098216 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 = 0.000000433 at pt 153 Maximum DWI gradient std dev = 0.446971277 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24956 NET REACTION COORDINATE UP TO THIS POINT = 6.22200 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 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 -1.499323 0.682479 -0.255032 2 1 0 -2.017610 1.242017 0.538017 3 1 0 -1.317915 1.242626 -1.183859 4 6 0 -1.496753 -0.686641 -0.254044 5 1 0 -1.313635 -1.246977 -1.182514 6 1 0 -2.013609 -1.247216 0.539273 7 6 0 1.226142 0.705730 -0.280336 8 1 0 1.809197 1.223505 -1.059130 9 6 0 1.228111 -0.701717 -0.280936 10 1 0 1.812507 -1.217010 -1.060386 11 6 0 0.371284 1.418565 0.520681 12 1 0 0.045383 1.041059 1.502185 13 1 0 0.246225 2.500736 0.378761 14 6 0 0.375895 -1.418023 0.520132 15 1 0 0.253263 -2.500250 0.376362 16 1 0 0.051071 -1.043182 1.502955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100287 0.000000 3 H 1.099725 1.858610 0.000000 4 C 1.369122 2.149040 2.149095 0.000000 5 H 2.148837 3.106589 2.489607 1.099802 0.000000 6 H 2.149216 2.489236 3.106846 1.100335 1.858632 7 C 2.725681 3.388101 2.752605 3.058356 3.328281 8 H 3.447548 4.146766 3.129657 3.902067 3.983790 9 C 3.058687 3.870851 3.328360 2.725038 2.751476 10 H 3.901906 4.824054 3.983038 3.447126 3.128669 11 C 2.154698 2.395471 2.406201 2.919187 3.583983 12 H 2.366962 2.286032 3.018948 2.906453 3.780165 13 H 2.598979 2.595127 2.543847 3.687518 4.349264 14 C 2.920519 3.578407 3.584917 2.154316 2.404739 15 H 3.687815 4.380361 4.348795 2.597912 2.540858 16 H 2.910695 3.229966 3.783915 2.368528 3.019221 6 7 8 9 10 6 H 0.000000 7 C 3.870625 0.000000 8 H 4.824230 1.102073 0.000000 9 C 3.388076 1.407448 2.156322 0.000000 10 H 4.147166 2.156207 2.440517 1.102083 0.000000 11 C 3.576933 1.371329 2.145098 2.423291 3.394577 12 H 3.225345 2.164259 3.115231 2.759644 3.845565 13 H 4.379470 2.148649 2.478252 3.413943 4.283225 14 C 2.395678 2.423632 3.395010 1.371524 2.145297 15 H 2.595255 3.414096 4.283447 2.148742 2.478344 16 H 2.287623 2.760364 3.846187 2.164322 3.115059 11 12 13 14 15 11 C 0.000000 12 H 1.100942 0.000000 13 H 1.098578 1.852857 0.000000 14 C 2.836592 2.668473 3.923451 0.000000 15 H 3.923247 3.721768 5.000992 1.098601 0.000000 16 H 2.669756 2.084249 3.723070 1.100889 1.852874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3640260 3.8222338 2.4377597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1002907673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.001256 -0.000013 -0.003299 Rot= 0.999997 -0.000008 0.002373 -0.000003 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110704357145 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.22D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.72D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 11 RMS=1.66D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.66D-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 -0.010448345 -0.002991909 -0.004141879 2 1 0.000575274 0.000074934 0.000061632 3 1 0.000561558 0.000016605 0.000406094 4 6 -0.010564275 0.002895597 -0.004287531 5 1 0.000528478 -0.000018009 0.000419539 6 1 0.000629255 -0.000030429 0.000066812 7 6 -0.000503900 0.002556490 0.000775599 8 1 -0.000296788 -0.000187882 -0.000308339 9 6 -0.000521532 -0.002685792 0.000877086 10 1 -0.000335046 0.000174471 -0.000318112 11 6 0.010350079 0.003805676 0.003836930 12 1 -0.000549465 -0.000053029 -0.000707295 13 1 0.000327096 0.000178204 0.000181277 14 6 0.010527062 -0.003654279 0.003665242 15 1 0.000357545 -0.000174005 0.000204354 16 1 -0.000636997 0.000093357 -0.000731410 ------------------------------------------------------------------- Cartesian Forces: Max 0.010564275 RMS 0.003438429 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 = 0.000017124 at pt 1 Maximum DWI gradient std dev = 0.037928389 at pt 1 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 0.24943 # 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 -1.515344 0.677114 -0.261346 2 1 0 -2.009053 1.244900 0.541148 3 1 0 -1.307593 1.245005 -1.179665 4 6 0 -1.512969 -0.681367 -0.260535 5 1 0 -1.303764 -1.249482 -1.178397 6 1 0 -2.004702 -1.249871 0.542675 7 6 0 1.225048 0.709998 -0.278784 8 1 0 1.804272 1.220687 -1.065259 9 6 0 1.227080 -0.706064 -0.279346 10 1 0 1.807300 -1.214368 -1.066645 11 6 0 0.387653 1.424234 0.525847 12 1 0 0.033974 1.038773 1.494080 13 1 0 0.253107 2.504733 0.382360 14 6 0 0.392383 -1.423561 0.525190 15 1 0 0.260629 -2.504237 0.380380 16 1 0 0.038612 -1.040351 1.494306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100057 0.000000 3 H 1.099532 1.858290 0.000000 4 C 1.358484 2.144598 2.144269 0.000000 5 H 2.144184 3.110661 2.494490 1.099542 0.000000 6 H 2.144573 2.494776 3.110759 1.100066 1.858334 7 C 2.740645 3.379027 2.740819 3.071314 3.323215 8 H 3.458555 4.137944 3.114063 3.907618 3.971703 9 C 3.071546 3.866785 3.322922 2.740225 2.740213 10 H 3.907196 4.816384 3.970371 3.458047 3.113268 11 C 2.190721 2.403455 2.411380 2.943522 3.593619 12 H 2.369114 2.263741 2.998540 2.903548 3.764012 13 H 2.623350 2.594178 2.542169 3.699132 4.353612 14 C 2.944639 3.589963 3.594119 2.190567 2.410275 15 H 3.699580 4.385582 4.353145 2.622838 2.539985 16 H 2.906335 3.213070 3.766330 2.369755 2.998175 6 7 8 9 10 6 H 0.000000 7 C 3.866157 0.000000 8 H 4.816367 1.102201 0.000000 9 C 3.378737 1.416064 2.159440 0.000000 10 H 4.137938 2.159381 2.435057 1.102211 0.000000 11 C 3.588104 1.363377 2.140061 2.427168 3.393177 12 H 3.209246 2.160971 3.117252 2.759166 3.844300 13 H 4.384114 2.145427 2.480018 3.419898 4.283322 14 C 2.403433 2.427298 3.393376 1.363377 2.140021 15 H 2.594514 3.419927 4.283428 2.145388 2.479885 16 H 2.263765 2.759566 3.844636 2.161029 3.117212 11 12 13 14 15 11 C 0.000000 12 H 1.100520 0.000000 13 H 1.098257 1.852830 0.000000 14 C 2.847800 2.670261 3.933357 0.000000 15 H 3.933215 3.720836 5.008976 1.098266 0.000000 16 H 2.670941 2.079130 3.721567 1.100541 1.852858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3447443 3.7820881 2.4181362 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9511299520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000364 0.000010 -0.000140 Rot= 1.000000 0.000006 -0.000034 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108373688293 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.61D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.44D-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 -0.016554138 -0.004014400 -0.006587758 2 1 0.000725194 0.000126593 0.000125380 3 1 0.000736816 0.000091063 0.000482402 4 6 -0.016651784 0.003953431 -0.006629084 5 1 0.000727650 -0.000093348 0.000476765 6 1 0.000728537 -0.000119108 0.000122498 7 6 -0.000608825 0.003598399 0.001191564 8 1 -0.000428584 -0.000259129 -0.000493731 9 6 -0.000565700 -0.003609085 0.001179893 10 1 -0.000430695 0.000256920 -0.000494422 11 6 0.016275876 0.005976974 0.005803211 12 1 -0.000861181 -0.000093990 -0.000883840 13 1 0.000733704 0.000372058 0.000403950 14 6 0.016302091 -0.005913805 0.005799611 15 1 0.000748763 -0.000373859 0.000418884 16 1 -0.000877721 0.000101287 -0.000915324 ------------------------------------------------------------------- Cartesian Forces: Max 0.016651784 RMS 0.005356231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017112 at pt 19 Maximum DWI gradient std dev = 0.020606881 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 0.49882 # 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 -1.531903 0.672970 -0.267897 2 1 0 -2.002459 1.247300 0.543473 3 1 0 -1.299449 1.247169 -1.176062 4 6 0 -1.529606 -0.677280 -0.267119 5 1 0 -1.295684 -1.251641 -1.174819 6 1 0 -1.998125 -1.252228 0.544990 7 6 0 1.224470 0.713580 -0.277581 8 1 0 1.799778 1.217896 -1.071214 9 6 0 1.226534 -0.709656 -0.278150 10 1 0 1.802805 -1.211595 -1.072600 11 6 0 0.403952 1.430239 0.531446 12 1 0 0.023770 1.037276 1.486188 13 1 0 0.263203 2.509635 0.387655 14 6 0 0.408711 -1.429511 0.530771 15 1 0 0.270866 -2.509133 0.385806 16 1 0 0.028229 -1.038747 1.486291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099818 0.000000 3 H 1.099320 1.857694 0.000000 4 C 1.350251 2.141181 2.140713 0.000000 5 H 2.140662 3.113963 2.498813 1.099332 0.000000 6 H 2.141153 2.499533 3.114026 1.099817 1.857732 7 C 2.756690 3.372248 2.731694 3.085375 3.319383 8 H 3.470210 4.130990 3.101137 3.914468 3.961216 9 C 3.085569 3.864083 3.319036 2.756353 2.731180 10 H 3.914002 4.810186 3.959824 3.469764 3.100433 11 C 2.227093 2.413385 2.418817 2.969510 3.604522 12 H 2.372689 2.244644 2.980359 2.902889 3.749808 13 H 2.650565 2.598267 2.545764 3.714744 4.361038 14 C 2.970569 3.602668 3.604955 2.227006 2.417775 15 H 3.715250 4.393593 4.360634 2.650226 2.543799 16 H 2.905367 3.199783 3.751835 2.373174 2.979862 6 7 8 9 10 6 H 0.000000 7 C 3.863437 0.000000 8 H 4.810166 1.102345 0.000000 9 C 3.371998 1.423238 2.161716 0.000000 10 H 4.131019 2.161672 2.429494 1.102352 0.000000 11 C 3.600804 1.356972 2.135869 2.431304 3.392497 12 H 3.196208 2.158088 3.118835 2.758859 3.843148 13 H 4.392035 2.142986 2.481521 3.425659 4.283722 14 C 2.413398 2.431406 3.392666 1.356974 2.135833 15 H 2.598743 3.425686 4.283833 2.142955 2.481409 16 H 2.244489 2.759147 3.843391 2.158122 3.118801 11 12 13 14 15 11 C 0.000000 12 H 1.100223 0.000000 13 H 1.097990 1.852551 0.000000 14 C 2.859753 2.673208 3.944429 0.000000 15 H 3.944309 3.721413 5.018774 1.097999 0.000000 16 H 2.673721 2.076028 3.721992 1.100219 1.852560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3229023 3.7385556 2.3967115 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7689306858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000410 0.000003 -0.000111 Rot= 1.000000 0.000001 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105387275045 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.69D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=8.13D-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 -0.019201819 -0.003424667 -0.007599616 2 1 0.000525227 0.000136735 0.000057864 3 1 0.000611351 0.000100767 0.000421105 4 6 -0.019278421 0.003360018 -0.007630886 5 1 0.000606092 -0.000099978 0.000419372 6 1 0.000522066 -0.000133448 0.000056653 7 6 -0.000187532 0.003351874 0.000975188 8 1 -0.000407756 -0.000286533 -0.000533404 9 6 -0.000158428 -0.003360924 0.000970444 10 1 -0.000407499 0.000285189 -0.000533034 11 6 0.018304439 0.007192706 0.006983582 12 1 -0.000786703 -0.000005309 -0.000876276 13 1 0.001154138 0.000530544 0.000600566 14 6 0.018339278 -0.007131695 0.006964805 15 1 0.001165642 -0.000529265 0.000611097 16 1 -0.000800074 0.000013985 -0.000887460 ------------------------------------------------------------------- Cartesian Forces: Max 0.019278421 RMS 0.006097612 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 = 0.000012534 at pt 45 Maximum DWI gradient std dev = 0.012433875 at pt 25 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 0.74819 # 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 -1.548832 0.669959 -0.274557 2 1 0 -1.998964 1.249335 0.544445 3 1 0 -1.293931 1.248962 -1.173361 4 6 0 -1.546596 -0.674325 -0.273803 5 1 0 -1.290204 -1.253425 -1.172130 6 1 0 -1.994671 -1.254238 0.545945 7 6 0 1.224372 0.716442 -0.276741 8 1 0 1.796077 1.215099 -1.076751 9 6 0 1.226459 -0.712525 -0.277313 10 1 0 1.799114 -1.208808 -1.078128 11 6 0 0.420049 1.436603 0.537452 12 1 0 0.015888 1.037139 1.479223 13 1 0 0.276938 2.515587 0.394537 14 6 0 0.424837 -1.435823 0.536759 15 1 0 0.284707 -2.515063 0.392779 16 1 0 0.020227 -1.038529 1.479251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099573 0.000000 3 H 1.099121 1.856860 0.000000 4 C 1.344286 2.138839 2.138242 0.000000 5 H 2.138208 3.116534 2.502391 1.099130 0.000000 6 H 2.138815 2.503577 3.116578 1.099571 1.856895 7 C 2.773594 3.368712 2.725684 3.100404 3.317408 8 H 3.482687 4.126958 3.091703 3.922768 3.953206 9 C 3.100566 3.863617 3.317032 2.773320 2.725228 10 H 3.922274 4.806309 3.951789 3.482296 3.091070 11 C 2.263536 2.426261 2.428954 2.996973 3.617166 12 H 2.378847 2.231247 2.965922 2.905781 3.739282 13 H 2.680945 2.608754 2.555440 3.734634 4.372166 14 C 2.997986 3.617312 3.617561 2.263501 2.427950 15 H 3.735179 4.405547 4.371816 2.680731 2.553628 16 H 2.908044 3.191445 3.741120 2.379239 2.965339 6 7 8 9 10 6 H 0.000000 7 C 3.862982 0.000000 8 H 4.806302 1.102507 0.000000 9 C 3.368514 1.428968 2.163168 0.000000 10 H 4.127043 2.163131 2.423910 1.102513 0.000000 11 C 3.615463 1.352212 2.132643 2.435753 3.392657 12 H 3.188065 2.155618 3.119895 2.759026 3.842423 13 H 4.403943 2.141301 2.482688 3.431279 4.284493 14 C 2.426330 2.435834 3.392802 1.352211 2.132612 15 H 2.609349 3.431304 4.284608 2.141277 2.482599 16 H 2.231010 2.759239 3.842607 2.155642 3.119875 11 12 13 14 15 11 C 0.000000 12 H 1.099932 0.000000 13 H 1.097775 1.852161 0.000000 14 C 2.872431 2.677876 3.956734 0.000000 15 H 3.956629 3.724347 5.030656 1.097781 0.000000 16 H 2.678269 2.075672 3.724815 1.099929 1.852167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2986134 3.6918256 2.3735713 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5509233564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000453 0.000003 -0.000083 Rot= 1.000000 0.000001 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102233476625 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=5.37D-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 -0.019480803 -0.002405255 -0.007663978 2 1 0.000192184 0.000121933 -0.000050531 3 1 0.000346496 0.000083013 0.000299573 4 6 -0.019540099 0.002341691 -0.007684855 5 1 0.000343763 -0.000082361 0.000298722 6 1 0.000187143 -0.000120247 -0.000052621 7 6 0.000253766 0.002659436 0.000668216 8 1 -0.000322331 -0.000279512 -0.000488337 9 6 0.000276226 -0.002664430 0.000665292 10 1 -0.000321032 0.000278657 -0.000487016 11 6 0.018067840 0.007438094 0.007241789 12 1 -0.000565609 0.000118464 -0.000736953 13 1 0.001514280 0.000628863 0.000751164 14 6 0.018098457 -0.007379902 0.007225496 15 1 0.001523335 -0.000625951 0.000758486 16 1 -0.000573616 -0.000112492 -0.000744447 ------------------------------------------------------------------- Cartesian Forces: Max 0.019540099 RMS 0.006095953 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= -0.0027863156 Current lowest Hessian eigenvalue = 0.0001581426 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007658 at pt 34 Maximum DWI gradient std dev = 0.009326534 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 0.99757 # 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 -1.565959 0.667849 -0.281246 2 1 0 -1.998842 1.251025 0.544021 3 1 0 -1.291301 1.250397 -1.171679 4 6 0 -1.563771 -0.672270 -0.280507 5 1 0 -1.287594 -1.254857 -1.170454 6 1 0 -1.994603 -1.255916 0.545497 7 6 0 1.224660 0.718680 -0.276164 8 1 0 1.793272 1.212346 -1.081704 9 6 0 1.226766 -0.714766 -0.276738 10 1 0 1.796325 -1.206063 -1.083064 11 6 0 0.435881 1.443126 0.543666 12 1 0 0.010403 1.038423 1.473422 13 1 0 0.294514 2.522472 0.402993 14 6 0 0.440695 -1.442296 0.542959 15 1 0 0.302369 -2.521911 0.401299 16 1 0 0.014668 -1.039756 1.473398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099340 0.000000 3 H 1.098941 1.855866 0.000000 4 C 1.340121 2.137334 2.136604 0.000000 5 H 2.136580 3.118452 2.505257 1.098948 0.000000 6 H 2.137314 2.506945 3.118482 1.099337 1.855896 7 C 2.791086 3.368540 2.723001 3.116105 3.317533 8 H 3.495946 4.126088 3.086119 3.932357 3.947999 9 C 3.116240 3.865556 3.317145 2.790863 2.722578 10 H 3.931845 4.804995 3.946579 3.495608 3.085543 11 C 2.299760 2.442290 2.441867 3.025355 3.631485 12 H 2.387697 2.223972 2.955659 2.912175 3.732828 13 H 2.714622 2.626014 2.571493 3.758560 4.387142 14 C 3.026331 3.633912 3.631857 2.299764 2.440881 15 H 3.759133 4.421650 4.386839 2.714500 2.569789 16 H 2.914287 3.188360 3.734540 2.388032 2.955014 6 7 8 9 10 6 H 0.000000 7 C 3.864947 0.000000 8 H 4.805007 1.102688 0.000000 9 C 3.368402 1.433448 2.163946 0.000000 10 H 4.126237 2.163914 2.418411 1.102693 0.000000 11 C 3.632091 1.348746 2.130164 2.440299 3.393414 12 H 3.185135 2.153533 3.120503 2.759759 3.842246 13 H 4.420021 2.140115 2.483351 3.436690 4.285531 14 C 2.442421 2.440364 3.393540 1.348744 2.130139 15 H 2.626712 3.436715 4.285646 2.140097 2.483283 16 H 2.223712 2.759917 3.842387 2.153549 3.120490 11 12 13 14 15 11 C 0.000000 12 H 1.099664 0.000000 13 H 1.097616 1.851739 0.000000 14 C 2.885426 2.684190 3.969930 0.000000 15 H 3.969838 3.729702 5.044390 1.097621 0.000000 16 H 2.684497 2.078184 3.730087 1.099661 1.851743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2728851 3.6427125 2.3491887 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3028929770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000489 0.000002 -0.000046 Rot= 1.000000 0.000001 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991877142660E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018386592 -0.001528264 -0.007172028 2 1 -0.000136714 0.000097994 -0.000152619 3 1 0.000065474 0.000058578 0.000168781 4 6 -0.018431751 0.001469052 -0.007186850 5 1 0.000063972 -0.000058566 0.000168496 6 1 -0.000142168 -0.000097729 -0.000154742 7 6 0.000567280 0.001936551 0.000430512 8 1 -0.000215715 -0.000252997 -0.000400366 9 6 0.000584657 -0.001938899 0.000429731 10 1 -0.000214010 0.000252366 -0.000398628 11 6 0.016671168 0.007019335 0.006861872 12 1 -0.000326533 0.000231517 -0.000560426 13 1 0.001764154 0.000659906 0.000839694 14 6 0.016696931 -0.006965961 0.006847630 15 1 0.001771326 -0.000655762 0.000844526 16 1 -0.000331480 -0.000227121 -0.000565582 ------------------------------------------------------------------- Cartesian Forces: Max 0.018431751 RMS 0.005687366 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 = 0.000004244 at pt 34 Maximum DWI gradient std dev = 0.007197133 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.24695 # 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 -1.583144 0.666385 -0.287886 2 1 0 -2.002027 1.252399 0.542296 3 1 0 -1.291537 1.251509 -1.171016 4 6 0 -1.580996 -0.670862 -0.287160 5 1 0 -1.287841 -1.255973 -1.169793 6 1 0 -1.997848 -1.257291 0.543746 7 6 0 1.225246 0.720408 -0.275754 8 1 0 1.791441 1.209684 -1.085931 9 6 0 1.227367 -0.716496 -0.276328 10 1 0 1.794515 -1.203407 -1.087269 11 6 0 0.451413 1.449623 0.549913 12 1 0 0.007099 1.041061 1.468813 13 1 0 0.315806 2.530069 0.412861 14 6 0 0.456249 -1.448742 0.549192 15 1 0 0.323735 -2.529457 0.411211 16 1 0 0.011313 -1.042348 1.468748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099125 0.000000 3 H 1.098783 1.854787 0.000000 4 C 1.337249 2.136398 2.135532 0.000000 5 H 2.135515 3.119813 2.507484 1.098789 0.000000 6 H 2.136380 2.509694 3.119834 1.099122 1.854812 7 C 2.808936 3.371574 2.723557 3.132213 3.319788 8 H 3.509968 4.128359 3.084436 3.943073 3.945691 9 C 3.132327 3.869842 3.319396 2.808755 2.723158 10 H 3.942552 4.806266 3.944280 3.509680 3.083909 11 C 2.335549 2.461365 2.457380 3.054150 3.647278 12 H 2.399009 2.222539 2.949481 2.921672 3.730345 13 H 2.751431 2.649819 2.593633 3.786006 4.405745 14 C 3.055092 3.652305 3.647633 2.335583 2.456403 15 H 3.786599 4.441709 4.405479 2.751381 2.592009 16 H 2.923666 3.190252 3.731963 2.399304 2.948785 6 7 8 9 10 6 H 0.000000 7 C 3.869265 0.000000 8 H 4.806301 1.102885 0.000000 9 C 3.371497 1.436906 2.164211 0.000000 10 H 4.128575 2.164183 2.413094 1.102889 0.000000 11 C 3.650520 1.346216 2.128199 2.444760 3.394533 12 H 3.187159 2.151794 3.120742 2.761083 3.842661 13 H 4.440070 2.139192 2.483403 3.441818 4.286702 14 C 2.461559 2.444812 3.394642 1.346213 2.128179 15 H 2.650607 3.441841 4.286814 2.139180 2.483354 16 H 2.222286 2.761201 3.842771 2.151803 3.120733 11 12 13 14 15 11 C 0.000000 12 H 1.099416 0.000000 13 H 1.097514 1.851345 0.000000 14 C 2.898369 2.691944 3.983622 0.000000 15 H 3.983543 3.737296 5.059533 1.097517 0.000000 16 H 2.692186 2.083413 3.737616 1.099413 1.851347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2467219 3.5920492 2.3240320 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0323177587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000518 0.000002 -0.000005 Rot= 1.000000 0.000001 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963852189105E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-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 -0.016626505 -0.000933814 -0.006407131 2 1 -0.000390567 0.000074066 -0.000222761 3 1 -0.000163150 0.000037157 0.000058504 4 6 -0.016660885 0.000880503 -0.006418174 5 1 -0.000164042 -0.000037826 0.000058511 6 1 -0.000395726 -0.000074864 -0.000224676 7 6 0.000745498 0.001344969 0.000289144 8 1 -0.000111639 -0.000217813 -0.000299897 9 6 0.000759171 -0.001345506 0.000290221 10 1 -0.000109799 0.000217353 -0.000298015 11 6 0.014800719 0.006241654 0.006129156 12 1 -0.000137643 0.000309595 -0.000400255 13 1 0.001884171 0.000630169 0.000864670 14 6 0.014821329 -0.006194104 0.006117036 15 1 0.001889772 -0.000625249 0.000867658 16 1 -0.000140704 -0.000306290 -0.000403990 ------------------------------------------------------------------- Cartesian Forces: Max 0.016660885 RMS 0.005092115 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 = 0.000002104 at pt 34 Maximum DWI gradient std dev = 0.005662245 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49636 # 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 -1.600307 0.665353 -0.294420 2 1 0 -2.008192 1.253490 0.539476 3 1 0 -1.294381 1.252350 -1.171275 4 6 0 -1.598193 -0.669885 -0.293704 5 1 0 -1.290692 -1.256826 -1.170052 6 1 0 -2.004074 -1.258395 0.540901 7 6 0 1.226074 0.721736 -0.275436 8 1 0 1.790646 1.207149 -1.089341 9 6 0 1.228209 -0.717825 -0.276008 10 1 0 1.793743 -1.200876 -1.090654 11 6 0 0.466638 1.455956 0.556060 12 1 0 0.005542 1.044869 1.465242 13 1 0 0.340389 2.538086 0.423869 14 6 0 0.471495 -1.455026 0.555326 15 1 0 0.348382 -2.537412 0.422248 16 1 0 0.009719 -1.046118 1.465142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098934 0.000000 3 H 1.098649 1.853698 0.000000 4 C 1.335240 2.135804 2.134811 0.000000 5 H 2.134798 3.120733 2.509179 1.098654 0.000000 6 H 2.135789 2.511889 3.120745 1.098931 1.853719 7 C 2.827007 3.377472 2.727044 3.148560 3.324027 8 H 3.524770 4.133565 3.086446 3.954810 3.946179 9 C 3.148654 3.876259 3.323635 2.826864 2.726664 10 H 3.954286 4.809984 3.944785 3.524530 3.085965 11 C 2.370788 2.483154 2.475143 3.082990 3.664267 12 H 2.412300 2.226137 2.946874 2.933639 3.731326 13 H 2.790944 2.679437 2.621083 3.816293 4.427456 14 C 3.083900 3.672214 3.664608 2.370845 2.474170 15 H 3.816897 4.465212 4.427220 2.790949 2.619519 16 H 2.935537 3.196407 3.732871 2.412566 2.946136 6 7 8 9 10 6 H 0.000000 7 C 3.875717 0.000000 8 H 4.810041 1.103090 0.000000 9 C 3.377456 1.439563 2.164110 0.000000 10 H 4.133848 2.164086 2.408027 1.103094 0.000000 11 C 3.670470 1.344324 2.126557 2.449009 3.395825 12 H 3.193429 2.150366 3.120709 2.762961 3.843649 13 H 4.463572 2.138362 2.482830 3.446594 4.287873 14 C 2.483408 2.449051 3.395919 1.344321 2.126543 15 H 2.680300 3.446615 4.287979 2.138353 2.482795 16 H 2.225904 2.763049 3.843735 2.150371 3.120703 11 12 13 14 15 11 C 0.000000 12 H 1.099188 0.000000 13 H 1.097461 1.851020 0.000000 14 C 2.910986 2.700840 3.997426 0.000000 15 H 3.997358 3.746747 5.075505 1.097464 0.000000 16 H 2.701033 2.090991 3.747014 1.099185 1.851021 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2209466 3.5405208 2.2984762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7464839925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000538 0.000001 0.000036 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938809876001E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-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 -0.014648691 -0.000572652 -0.005551039 2 1 -0.000550225 0.000053249 -0.000256599 3 1 -0.000316601 0.000021442 -0.000019807 4 6 -0.014675062 0.000525651 -0.005559588 5 1 -0.000317200 -0.000022607 -0.000019676 6 1 -0.000554787 -0.000054730 -0.000258237 7 6 0.000837237 0.000909215 0.000218044 8 1 -0.000021465 -0.000181312 -0.000205642 9 6 0.000848194 -0.000908470 0.000220514 10 1 -0.000019638 0.000181020 -0.000203776 11 6 0.012834727 0.005336366 0.005267552 12 1 -0.000015695 0.000348198 -0.000279808 13 1 0.001880995 0.000555497 0.000835770 14 6 0.012850593 -0.005294920 0.005257441 15 1 0.001885258 -0.000550261 0.000837469 16 1 -0.000017637 -0.000345687 -0.000282619 ------------------------------------------------------------------- Cartesian Forces: Max 0.014675062 RMS 0.004443654 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 = 0.000000821 at pt 34 Maximum DWI gradient std dev = 0.004647939 at pt 71 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 1.74580 # 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 -1.617432 0.664598 -0.300812 2 1 0 -2.016894 1.254332 0.535813 3 1 0 -1.299451 1.252976 -1.172298 4 6 0 -1.615348 -0.669186 -0.300106 5 1 0 -1.295768 -1.257472 -1.171073 6 1 0 -2.012838 -1.259260 0.537213 7 6 0 1.227129 0.722757 -0.275156 8 1 0 1.790927 1.204755 -1.091907 9 6 0 1.229277 -0.718844 -0.275724 10 1 0 1.794050 -1.198485 -1.093191 11 6 0 0.481580 1.462038 0.562032 12 1 0 0.005240 1.049605 1.462450 13 1 0 0.367620 2.546217 0.435686 14 6 0 0.486454 -1.461060 0.561286 15 1 0 0.375669 -2.545470 0.434082 16 1 0 0.009390 -1.050820 1.462321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098770 0.000000 3 H 1.098539 1.852665 0.000000 4 C 1.333786 2.135396 2.134295 0.000000 5 H 2.134286 3.121321 2.510452 1.098543 0.000000 6 H 2.135383 2.513595 3.121326 1.098767 1.852683 7 C 2.845272 3.385842 2.733057 3.165091 3.330013 8 H 3.540411 4.141428 3.091799 3.967531 3.949242 9 C 3.165169 3.884538 3.329622 2.845162 2.732695 10 H 3.967008 4.815938 3.947869 3.540217 3.091362 11 C 2.405464 2.507230 2.494729 3.111671 3.682167 12 H 2.427012 2.233740 2.947113 2.947397 3.735060 13 H 2.832552 2.713835 2.652774 3.848683 4.451583 14 C 3.112550 3.693339 3.682494 2.405541 2.493758 15 H 3.849293 4.491459 4.451368 2.832600 2.651256 16 H 2.949211 3.205927 3.736543 2.427254 2.946337 6 7 8 9 10 6 H 0.000000 7 C 3.884034 0.000000 8 H 4.816017 1.103300 0.000000 9 C 3.385886 1.441603 2.163756 0.000000 10 H 4.141776 2.163736 2.403242 1.103303 0.000000 11 C 3.691639 1.342856 2.125111 2.452985 3.397164 12 H 3.203054 2.149213 3.120495 2.765308 3.845134 13 H 4.489827 2.137536 2.481705 3.450968 4.288935 14 C 2.507541 2.453017 3.397244 1.342854 2.125100 15 H 2.714763 3.450987 4.289030 2.137529 2.481680 16 H 2.233534 2.765373 3.845201 2.149216 3.120490 11 12 13 14 15 11 C 0.000000 12 H 1.098979 0.000000 13 H 1.097449 1.850788 0.000000 14 C 2.923103 2.710554 4.011006 0.000000 15 H 4.010949 3.757569 5.091694 1.097451 0.000000 16 H 2.710709 2.100429 3.757790 1.098977 1.850787 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1961402 3.4885745 2.2727634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4512629574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000547 0.000001 0.000070 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916868447673E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-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 -0.012706605 -0.000361617 -0.004708786 2 1 -0.000627282 0.000036237 -0.000261082 3 1 -0.000400241 0.000010910 -0.000066823 4 6 -0.012727040 0.000320707 -0.004715552 5 1 -0.000400713 -0.000012349 -0.000066668 6 1 -0.000631166 -0.000038079 -0.000262448 7 6 0.000893055 0.000606037 0.000188937 8 1 0.000050274 -0.000147791 -0.000126956 9 6 0.000901976 -0.000604335 0.000192285 10 1 0.000052007 0.000147670 -0.000125197 11 6 0.010962107 0.004442007 0.004413137 12 1 0.000050753 0.000353497 -0.000200165 13 1 0.001778167 0.000455440 0.000767996 14 6 0.010973937 -0.004406467 0.004404820 15 1 0.001781311 -0.000450285 0.000768865 16 1 0.000049460 -0.000351583 -0.000202364 ------------------------------------------------------------------- Cartesian Forces: Max 0.012727040 RMS 0.003815317 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 = 0.000000080 at pt 34 Maximum DWI gradient std dev = 0.004177762 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 1.99526 # 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 -1.634560 0.664020 -0.307041 2 1 0 -2.027705 1.254955 0.531544 3 1 0 -1.306350 1.253439 -1.173907 4 6 0 -1.632502 -0.668662 -0.306344 5 1 0 -1.302672 -1.257962 -1.172680 6 1 0 -2.023709 -1.259915 0.532921 7 6 0 1.228448 0.723545 -0.274871 8 1 0 1.792305 1.202502 -1.093651 9 6 0 1.230607 -0.719629 -0.275434 10 1 0 1.795458 -1.196232 -1.094905 11 6 0 0.496270 1.467822 0.567786 12 1 0 0.005777 1.055011 1.460167 13 1 0 0.396738 2.554176 0.447963 14 6 0 0.501159 -1.466795 0.567029 15 1 0 0.404836 -2.553348 0.446368 16 1 0 0.009905 -1.056197 1.460009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098633 0.000000 3 H 1.098450 1.851734 0.000000 4 C 1.332684 2.135075 2.133897 0.000000 5 H 2.133891 3.121667 2.511404 1.098453 0.000000 6 H 2.135064 2.514873 3.121668 1.098630 1.851748 7 C 2.863807 3.396356 2.741213 3.181865 3.337514 8 H 3.556982 4.151685 3.100113 3.981257 3.954619 9 C 3.181928 3.894457 3.337125 2.863729 2.740867 10 H 3.980739 4.823923 3.953269 3.556833 3.099720 11 C 2.439642 2.533195 2.515729 3.140117 3.700717 12 H 2.442663 2.244409 2.949473 2.962358 3.740824 13 H 2.875568 2.751888 2.687542 3.882458 4.477373 14 C 3.140966 3.715419 3.701029 2.439734 2.514757 15 H 3.883067 4.519699 4.477172 2.875649 2.686061 16 H 2.964098 3.217969 3.742253 2.442885 2.948664 6 7 8 9 10 6 H 0.000000 7 C 3.893991 0.000000 8 H 4.824022 1.103510 0.000000 9 C 3.396457 1.443177 2.163232 0.000000 10 H 4.152097 2.163215 2.398736 1.103512 0.000000 11 C 3.713766 1.341679 2.123787 2.456667 3.398472 12 H 3.215195 2.148290 3.120163 2.768008 3.847004 13 H 4.518082 2.136689 2.480162 3.454916 4.289804 14 C 2.533559 2.456692 3.398538 1.341676 2.123779 15 H 2.752869 3.454931 4.289887 2.136684 2.480144 16 H 2.244232 2.768057 3.847057 2.148291 3.120160 11 12 13 14 15 11 C 0.000000 12 H 1.098790 0.000000 13 H 1.097465 1.850649 0.000000 14 C 2.934621 2.720773 4.024089 0.000000 15 H 4.024041 3.769256 5.107530 1.097467 0.000000 16 H 2.720898 2.111212 3.769439 1.098788 1.850649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726820 3.4364162 2.2470090 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1507180181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000543 0.000001 0.000095 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897920324814E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-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 -0.010924684 -0.000237128 -0.003933296 2 1 -0.000644956 0.000023024 -0.000246597 3 1 -0.000431396 0.000004149 -0.000089092 4 6 -0.010940691 0.000201788 -0.003938692 5 1 -0.000431830 -0.000005684 -0.000088966 6 1 -0.000648186 -0.000024994 -0.000247720 7 6 0.000947599 0.000402300 0.000184599 8 1 0.000102764 -0.000119113 -0.000066767 9 6 0.000954943 -0.000399844 0.000188331 10 1 0.000104358 0.000119156 -0.000065166 11 6 0.009262705 0.003623503 0.003630425 12 1 0.000082007 0.000335250 -0.000151297 13 1 0.001606387 0.000348297 0.000676639 14 6 0.009271265 -0.003593405 0.003623650 15 1 0.001608628 -0.000343512 0.000677027 16 1 0.000081088 -0.000333787 -0.000153079 ------------------------------------------------------------------- Cartesian Forces: Max 0.010940691 RMS 0.003241818 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004261889 at pt 72 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 2.24474 # 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 -1.651771 0.663556 -0.313099 2 1 0 -2.040293 1.255390 0.526859 3 1 0 -1.314742 1.253779 -1.175933 4 6 0 -1.649738 -0.668254 -0.312410 5 1 0 -1.311071 -1.258333 -1.174705 6 1 0 -2.036355 -1.260386 0.528213 7 6 0 1.230112 0.724160 -0.274545 8 1 0 1.794784 1.200380 -1.094637 9 6 0 1.232283 -0.720239 -0.275101 10 1 0 1.797967 -1.194107 -1.095861 11 6 0 0.510742 1.473270 0.573297 12 1 0 0.006890 1.060845 1.458173 13 1 0 0.426940 2.561720 0.460357 14 6 0 0.515643 -1.472196 0.572529 15 1 0 0.435080 -2.560806 0.458765 16 1 0 0.010997 -1.062005 1.457989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098520 0.000000 3 H 1.098379 1.850926 0.000000 4 C 1.331811 2.134786 2.133567 0.000000 5 H 2.133564 3.121840 2.512115 1.098382 0.000000 6 H 2.134775 2.515779 3.121838 1.098517 1.850938 7 C 2.882778 3.408813 2.751233 3.199029 3.346368 8 H 3.574594 4.164144 3.111047 3.996049 3.962072 9 C 3.199078 3.905893 3.345981 2.882731 2.750906 10 H 3.995537 4.833786 3.960747 3.574491 3.110701 11 C 2.473419 2.560744 2.537790 3.168324 3.719700 12 H 2.458943 2.257466 2.953380 2.978114 3.748021 13 H 2.919298 2.792519 2.724264 3.916949 4.504100 14 C 3.169142 3.738265 3.719997 2.473523 2.536819 15 H 3.917554 4.549226 4.503907 2.919406 2.722812 16 H 2.979784 3.231890 3.749399 2.459145 2.952539 6 7 8 9 10 6 H 0.000000 7 C 3.905464 0.000000 8 H 4.833905 1.103717 0.000000 9 C 3.408968 1.444401 2.162596 0.000000 10 H 4.164617 2.162583 2.394489 1.103719 0.000000 11 C 3.736658 1.340707 2.122554 2.460058 3.399696 12 H 3.229209 2.147543 3.119756 2.770937 3.849137 13 H 4.547628 2.135836 2.478357 3.458429 4.290427 14 C 2.561156 2.460077 3.399751 1.340705 2.122548 15 H 2.793547 3.458442 4.290498 2.135832 2.478344 16 H 2.257319 2.770975 3.849179 2.147544 3.119753 11 12 13 14 15 11 C 0.000000 12 H 1.098620 0.000000 13 H 1.097497 1.850595 0.000000 14 C 2.945471 2.731208 4.036450 0.000000 15 H 4.036411 3.781339 5.122533 1.097499 0.000000 16 H 2.731309 2.122855 3.781489 1.098619 1.850594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1508291 3.3840570 2.2212332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8472650853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000522 0.000001 0.000110 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881741500645E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009350836 -0.000160640 -0.003245708 2 1 -0.000625919 0.000013376 -0.000222304 3 1 -0.000428613 -0.000000114 -0.000094446 4 6 -0.009363505 0.000130244 -0.003249999 5 1 -0.000429053 -0.000001401 -0.000094371 6 1 -0.000628565 -0.000015325 -0.000223217 7 6 0.001018105 0.000267804 0.000196010 8 1 0.000137520 -0.000095444 -0.000024116 9 6 0.001024185 -0.000264732 0.000199719 10 1 0.000138955 0.000095629 -0.000022695 11 6 0.007758925 0.002901628 0.002940604 12 1 0.000095577 0.000302547 -0.000121076 13 1 0.001395949 0.000248052 0.000574444 14 6 0.007764908 -0.002876394 0.002935129 15 1 0.001397493 -0.000243812 0.000574594 16 1 0.000094875 -0.000301415 -0.000122568 ------------------------------------------------------------------- Cartesian Forces: Max 0.009363505 RMS 0.002735764 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004766958 at pt 72 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 2.49422 # 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 -1.669172 0.663168 -0.318974 2 1 0 -2.054441 1.255664 0.521896 3 1 0 -1.324386 1.254025 -1.178232 4 6 0 -1.667162 -0.667923 -0.318292 5 1 0 -1.320724 -1.258614 -1.177003 6 1 0 -2.050559 -1.260705 0.523230 7 6 0 1.232252 0.724644 -0.274136 8 1 0 1.798353 1.198380 -1.094952 9 6 0 1.234434 -0.720717 -0.274685 10 1 0 1.801568 -1.192101 -1.096143 11 6 0 0.525009 1.478347 0.578537 12 1 0 0.008475 1.066884 1.456333 13 1 0 0.457430 2.568659 0.472533 14 6 0 0.529920 -1.477226 0.577758 15 1 0 0.465607 -2.567657 0.470940 16 1 0 0.012562 -1.068019 1.456122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098429 0.000000 3 H 1.098323 1.850248 0.000000 4 C 1.331093 2.134500 2.133279 0.000000 5 H 2.133278 3.121890 2.512642 1.098325 0.000000 6 H 2.134490 2.516372 3.121885 1.098427 1.850258 7 C 2.902421 3.423157 2.762975 3.216799 3.356511 8 H 3.593372 4.178697 3.124346 4.011993 3.971422 9 C 3.216835 3.918842 3.356124 2.902404 2.762669 10 H 4.011490 4.845453 3.970122 3.593314 3.124047 11 C 2.506885 2.589664 2.560629 3.196309 3.738931 12 H 2.475722 2.272539 2.958458 2.994430 3.756217 13 H 2.963075 2.834765 2.761912 3.951552 4.531095 14 C 3.197096 3.761747 3.739210 2.507000 2.559660 15 H 3.952149 4.579414 4.530905 2.963204 2.760487 16 H 2.996032 3.247274 3.757545 2.475903 2.957587 6 7 8 9 10 6 H 0.000000 7 C 3.918450 0.000000 8 H 4.845589 1.103918 0.000000 9 C 3.423366 1.445363 2.161892 0.000000 10 H 4.179230 2.161881 2.390483 1.103919 0.000000 11 C 3.760188 1.339892 2.121403 2.463159 3.400801 12 H 3.244684 2.146923 3.119296 2.773971 3.851406 13 H 4.577839 2.135007 2.476439 3.461512 4.290777 14 C 2.590122 2.463174 3.400845 1.339890 2.121398 15 H 2.835834 3.461522 4.290835 2.135003 2.476428 16 H 2.272419 2.774000 3.851440 2.146923 3.119294 11 12 13 14 15 11 C 0.000000 12 H 1.098469 0.000000 13 H 1.097535 1.850608 0.000000 14 C 2.955577 2.741586 4.047902 0.000000 15 H 4.047871 3.793397 5.136323 1.097536 0.000000 16 H 2.741667 2.134907 3.793519 1.098468 1.850607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1307917 3.3313830 2.1953980 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5421195067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000483 0.000001 0.000113 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868049864484E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.35D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.18D-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 -0.007992191 -0.000111081 -0.002649865 2 1 -0.000587206 0.000006838 -0.000194508 3 1 -0.000406686 -0.000002756 -0.000089539 4 6 -0.008002316 0.000084990 -0.002653244 5 1 -0.000407150 0.000001322 -0.000089516 6 1 -0.000589347 -0.000008682 -0.000195241 7 6 0.001107690 0.000178963 0.000217112 8 1 0.000157758 -0.000076025 0.000004039 9 6 0.001112737 -0.000175375 0.000220518 10 1 0.000159028 0.000076323 0.000005276 11 6 0.006447319 0.002277087 0.002344575 12 1 0.000101897 0.000262161 -0.000100270 13 1 0.001172401 0.000163480 0.000470986 14 6 0.006451305 -0.002256120 0.002340184 15 1 0.001173432 -0.000159859 0.000471047 16 1 0.000101327 -0.000261268 -0.000101551 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002316 RMS 0.002298802 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005452788 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 2.74370 # 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 -1.686872 0.662836 -0.324648 2 1 0 -2.070030 1.255810 0.516756 3 1 0 -1.335124 1.254198 -1.180677 4 6 0 -1.684884 -0.667649 -0.323974 5 1 0 -1.331473 -1.258826 -1.179447 6 1 0 -2.066203 -1.260898 0.518069 7 6 0 1.235034 0.725030 -0.273598 8 1 0 1.803012 1.196505 -1.094677 9 6 0 1.237227 -0.721094 -0.274139 10 1 0 1.806261 -1.190217 -1.095836 11 6 0 0.539055 1.483002 0.583463 12 1 0 0.010539 1.072908 1.454576 13 1 0 0.487442 2.574853 0.484163 14 6 0 0.543974 -1.481835 0.582675 15 1 0 0.495650 -2.573764 0.482568 16 1 0 0.014605 -1.074020 1.454339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098358 0.000000 3 H 1.098281 1.849694 0.000000 4 C 1.330486 2.134211 2.133018 0.000000 5 H 2.133019 3.121852 2.513027 1.098283 0.000000 6 H 2.134202 2.516711 3.121846 1.098356 1.849701 7 C 2.923014 3.439453 2.776423 3.235431 3.367968 8 H 3.613452 4.195318 3.139845 4.029203 3.982566 9 C 3.235455 3.933397 3.367578 2.923025 2.776141 10 H 4.028710 4.858923 3.981289 3.613439 3.139597 11 C 2.540096 2.619808 2.584006 3.224073 3.758237 12 H 2.492990 2.289482 2.964495 3.011185 3.765110 13 H 3.006264 2.877777 2.799565 3.985712 4.557756 14 C 3.224828 3.785771 3.758496 2.540220 2.583042 15 H 3.986298 4.609720 4.557566 3.006412 2.798166 16 H 3.012721 3.263874 3.766388 2.493150 2.963597 6 7 8 9 10 6 H 0.000000 7 C 3.933042 0.000000 8 H 4.859075 1.104110 0.000000 9 C 3.439714 1.446126 2.161153 0.000000 10 H 4.195910 2.161145 2.386724 1.104111 0.000000 11 C 3.784261 1.339202 2.120336 2.465961 3.401757 12 H 3.261373 2.146391 3.118803 2.776988 3.853693 13 H 4.608171 2.134230 2.474531 3.464169 4.290854 14 C 2.620307 2.465973 3.401792 1.339200 2.120332 15 H 2.878883 3.464176 4.290900 2.134227 2.474522 16 H 2.289386 2.777012 3.853721 2.146391 3.118801 11 12 13 14 15 11 C 0.000000 12 H 1.098337 0.000000 13 H 1.097571 1.850669 0.000000 14 C 2.964841 2.751631 4.058277 0.000000 15 H 4.058252 3.805042 5.148623 1.097572 0.000000 16 H 2.751696 2.146932 3.805140 1.098336 1.850668 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1127830 3.2782338 2.1694441 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2358423446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000424 0.000001 0.000106 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856537382407E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.15D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.65D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-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 -0.006836558 -0.000077382 -0.002141403 2 1 -0.000539780 0.000002753 -0.000166853 3 1 -0.000375648 -0.000004314 -0.000079108 4 6 -0.006844722 0.000054993 -0.002144026 5 1 -0.000376134 0.000002987 -0.000079128 6 1 -0.000541497 -0.000004448 -0.000167434 7 6 0.001209659 0.000119211 0.000242110 8 1 0.000167757 -0.000059861 0.000021617 9 6 0.001213847 -0.000115188 0.000245065 10 1 0.000168863 0.000060245 0.000022674 11 6 0.005315717 0.001744762 0.001836201 12 1 0.000104922 0.000218671 -0.000083923 13 1 0.000955145 0.000098645 0.000373242 14 6 0.005318181 -0.001727482 0.001832713 15 1 0.000955812 -0.000095643 0.000373290 16 1 0.000104436 -0.000217950 -0.000085037 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844722 RMS 0.001927959 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006082999 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 2.99317 # 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 -1.704966 0.662544 -0.330091 2 1 0 -2.086993 1.255854 0.511519 3 1 0 -1.346854 1.254314 -1.183154 4 6 0 -1.703000 -0.667417 -0.329423 5 1 0 -1.343217 -1.258983 -1.181926 6 1 0 -2.083218 -1.260995 0.512814 7 6 0 1.238650 0.725340 -0.272885 8 1 0 1.808796 1.194774 -1.093871 9 6 0 1.240853 -0.721393 -0.273418 10 1 0 1.812080 -1.188473 -1.094997 11 6 0 0.552825 1.487173 0.588017 12 1 0 0.013121 1.078691 1.452860 13 1 0 0.516260 2.580209 0.494941 14 6 0 0.557749 -1.485961 0.587218 15 1 0 0.524495 -2.579035 0.493344 16 1 0 0.017166 -1.079781 1.452596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098303 0.000000 3 H 1.098250 1.849250 0.000000 4 C 1.329963 2.133917 2.132778 0.000000 5 H 2.132781 3.121757 2.513300 1.098251 0.000000 6 H 2.133909 2.516852 3.121749 1.098301 1.849256 7 C 2.944841 3.457837 2.791637 3.255191 3.380819 8 H 3.634990 4.214046 3.157475 4.047820 3.995481 9 C 3.255202 3.949707 3.380424 2.944880 2.791382 10 H 4.047339 4.874259 3.994226 3.635022 3.157282 11 C 2.573043 2.651037 2.607691 3.251568 3.777439 12 H 2.510760 2.308243 2.971355 3.028283 3.774450 13 H 3.048271 2.920808 2.836405 4.018925 4.583550 14 C 3.252293 3.810241 3.777676 2.573175 2.606734 15 H 4.019500 4.639674 4.583356 3.048436 2.835033 16 H 3.029754 3.281509 3.775676 2.510898 2.970431 6 7 8 9 10 6 H 0.000000 7 C 3.949387 0.000000 8 H 4.874425 1.104289 0.000000 9 C 3.458147 1.446735 2.160416 0.000000 10 H 4.214696 2.160410 2.383249 1.104290 0.000000 11 C 3.808780 1.338617 2.119365 2.468443 3.402549 12 H 3.279094 2.145920 3.118296 2.779868 3.855887 13 H 4.638152 2.133527 2.472732 3.466407 4.290689 14 C 2.651575 2.468452 3.402576 1.338615 2.119362 15 H 2.921947 3.466413 4.290725 2.133525 2.472724 16 H 2.308169 2.779887 3.855910 2.145921 3.118295 11 12 13 14 15 11 C 0.000000 12 H 1.098222 0.000000 13 H 1.097601 1.850760 0.000000 14 C 2.973138 2.761050 4.067428 0.000000 15 H 4.067408 3.815906 5.159251 1.097602 0.000000 16 H 2.761101 2.158476 3.815983 1.098222 1.850760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0970373 3.2244853 2.1433238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9288783527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000346 0.000001 0.000090 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846889010915E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.05D-07 Max=3.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.56D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.95D-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 -0.005864070 -0.000053693 -0.001712823 2 1 -0.000490129 0.000000399 -0.000141191 3 1 -0.000341617 -0.000005110 -0.000066209 4 6 -0.005870701 0.000034455 -0.001714822 5 1 -0.000342113 0.000003896 -0.000066259 6 1 -0.000491499 -0.000001929 -0.000141646 7 6 0.001312084 0.000077871 0.000265465 8 1 0.000171893 -0.000046197 0.000032511 9 6 0.001315549 -0.000073489 0.000267928 10 1 0.000172847 0.000046643 0.000033402 11 6 0.004350707 0.001299698 0.001408017 12 1 0.000104774 0.000175344 -0.000070588 13 1 0.000757738 0.000053783 0.000286221 14 6 0.004352032 -0.001285562 0.001405273 15 1 0.000758162 -0.000051357 0.000286283 16 1 0.000104341 -0.000174754 -0.000071562 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870701 RMS 0.001618556 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006464901 at pt 36 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24261 # 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 -1.723512 0.662286 -0.335252 2 1 0 -2.105268 1.255822 0.506268 3 1 0 -1.359496 1.254385 -1.185556 4 6 0 -1.721567 -0.667219 -0.334591 5 1 0 -1.355876 -1.259100 -1.184328 6 1 0 -2.101543 -1.261020 0.507546 7 6 0 1.243283 0.725591 -0.271956 8 1 0 1.815798 1.193221 -1.092542 9 6 0 1.245497 -0.721628 -0.272481 10 1 0 1.819118 -1.186901 -1.093635 11 6 0 0.566225 1.490797 0.592119 12 1 0 0.016210 1.084004 1.451121 13 1 0 0.543261 2.584685 0.504611 14 6 0 0.571152 -1.489540 0.591311 15 1 0 0.551519 -2.583430 0.503013 16 1 0 0.020231 -1.085071 1.450829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098261 0.000000 3 H 1.098228 1.848903 0.000000 4 C 1.329507 2.133625 2.132557 0.000000 5 H 2.132560 3.121624 2.513488 1.098229 0.000000 6 H 2.133617 2.516845 3.121616 1.098260 1.848908 7 C 2.968146 3.478443 2.808691 3.276306 3.395151 8 H 3.658155 4.234958 3.177245 4.068007 4.010215 9 C 3.276305 3.967919 3.394749 2.968213 2.808467 10 H 4.067538 4.891563 4.008979 3.658233 3.177110 11 C 2.605637 2.683180 2.631429 3.278691 3.796336 12 H 2.528954 2.328720 2.978869 3.045557 3.783959 13 H 3.088567 2.963204 2.871732 4.050751 4.608028 14 C 3.279384 3.835032 3.796549 2.605776 2.630482 15 H 4.051313 4.668874 4.607827 3.088748 2.870388 16 H 3.046964 3.299958 3.785132 2.529068 2.977921 6 7 8 9 10 6 H 0.000000 7 C 3.967632 0.000000 8 H 4.891742 1.104451 0.000000 9 C 3.478802 1.447220 2.159719 0.000000 10 H 4.235664 2.159715 2.380124 1.104452 0.000000 11 C 3.833619 1.338123 2.118505 2.470580 3.403171 12 H 3.297628 2.145498 3.117798 2.782491 3.857884 13 H 4.667380 2.132913 2.471117 3.468243 4.290345 14 C 2.683754 2.470586 3.403192 1.338121 2.118503 15 H 2.964376 3.468247 4.290372 2.132910 2.471111 16 H 2.328662 2.782506 3.857902 2.145499 3.117797 11 12 13 14 15 11 C 0.000000 12 H 1.098126 0.000000 13 H 1.097623 1.850866 0.000000 14 C 2.980341 2.769542 4.075243 0.000000 15 H 4.075228 3.825642 5.168122 1.097624 0.000000 16 H 2.769582 2.169079 3.825702 1.098126 1.850865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0837926 3.1701312 2.1170291 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6219938264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000252 0.000000 0.000068 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838795892330E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.97D-07 Max=3.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.48D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-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 -0.005053065 -0.000036769 -0.001355985 2 1 -0.000442011 -0.000000867 -0.000118404 3 1 -0.000308002 -0.000005368 -0.000052715 4 6 -0.005058486 0.000020183 -0.001357470 5 1 -0.000308493 0.000004266 -0.000052782 6 1 -0.000443098 -0.000000496 -0.000118755 7 6 0.001402136 0.000048603 0.000283204 8 1 0.000173663 -0.000034692 0.000039934 9 6 0.001405000 -0.000043947 0.000285210 10 1 0.000174478 0.000035182 0.000040678 11 6 0.003539774 0.000937996 0.001052713 12 1 0.000100423 0.000134920 -0.000060773 13 1 0.000588555 0.000026187 0.000213059 14 6 0.003540276 -0.000926497 0.001050570 15 1 0.000588823 -0.000024265 0.000213136 16 1 0.000100028 -0.000134437 -0.000061621 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058486 RMS 0.001365156 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006485834 at pt 36 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.49202 # 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 -1.742513 0.662056 -0.340069 2 1 0 -2.124762 1.255735 0.501086 3 1 0 -1.372950 1.254424 -1.187770 4 6 0 -1.740588 -0.667052 -0.339413 5 1 0 -1.369350 -1.259189 -1.186544 6 1 0 -2.121085 -1.260993 0.502349 7 6 0 1.249078 0.725794 -0.270784 8 1 0 1.824164 1.191880 -1.090640 9 6 0 1.251303 -0.721812 -0.271301 10 1 0 1.827520 -1.185537 -1.091701 11 6 0 0.579132 1.493826 0.595682 12 1 0 0.019681 1.088640 1.449233 13 1 0 0.567984 2.588289 0.513005 14 6 0 0.584060 -1.492528 0.594866 15 1 0 0.576261 -2.586961 0.511408 16 1 0 0.023677 -1.089685 1.448914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098231 0.000000 3 H 1.098214 1.848637 0.000000 4 C 1.329109 2.133339 2.132355 0.000000 5 H 2.132359 3.121472 2.513616 1.098215 0.000000 6 H 2.133332 2.516731 3.121464 1.098230 1.848640 7 C 2.993072 3.501345 2.827604 3.298914 3.411003 8 H 3.683103 4.258131 3.199200 4.089917 4.026843 9 C 3.298901 3.988118 3.410590 2.993166 2.827413 10 H 4.089461 4.910939 4.025624 3.683227 3.199125 11 C 2.637708 2.716004 2.654926 3.305283 3.814709 12 H 2.547332 2.350647 2.986752 3.062720 3.793287 13 H 3.126740 3.004450 2.905005 4.080853 4.630855 14 C 3.305946 3.859982 3.814895 2.637854 2.653993 15 H 4.081402 4.697015 4.630645 3.126937 2.903691 16 H 3.064063 3.318910 3.794406 2.547422 2.985782 6 7 8 9 10 6 H 0.000000 7 C 3.987864 0.000000 8 H 4.911129 1.104592 0.000000 9 C 3.501750 1.447607 2.159098 0.000000 10 H 4.258894 2.159094 2.377420 1.104593 0.000000 11 C 3.858616 1.337709 2.117771 2.472352 3.403634 12 H 3.316662 2.145118 3.117334 2.784756 3.859600 13 H 4.695549 2.132394 2.469742 3.469702 4.289905 14 C 2.716612 2.472357 3.403650 1.337707 2.117769 15 H 3.005653 3.469705 4.289925 2.132392 2.469736 16 H 2.350603 2.784768 3.859615 2.145119 3.117333 11 12 13 14 15 11 C 0.000000 12 H 1.098049 0.000000 13 H 1.097638 1.850975 0.000000 14 C 2.986358 2.776849 4.081670 0.000000 15 H 4.081658 3.833972 5.175257 1.097639 0.000000 16 H 2.776881 2.178329 3.834018 1.098049 1.850974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0732406 3.1153386 2.0906089 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3165022613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831967262574E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.91D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.42D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.43D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-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 -0.004382580 -0.000024639 -0.001063006 2 1 -0.000397628 -0.000001531 -0.000098887 3 1 -0.000276510 -0.000005285 -0.000039721 4 6 -0.004387033 0.000010264 -0.001064076 5 1 -0.000276977 0.000004285 -0.000039793 6 1 -0.000398492 0.000000323 -0.000099156 7 6 0.001469762 0.000027918 0.000294060 8 1 0.000175048 -0.000025319 0.000046035 9 6 0.001472124 -0.000023083 0.000295681 10 1 0.000175739 0.000025842 0.000046657 11 6 0.002870697 0.000655250 0.000762825 12 1 0.000091507 0.000099787 -0.000055392 13 1 0.000451199 0.000011315 0.000154836 14 6 0.002870632 -0.000645917 0.000761150 15 1 0.000451372 -0.000009811 0.000154918 16 1 0.000091141 -0.000099397 -0.000056128 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387033 RMS 0.001161591 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006164663 at pt 36 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.74142 # 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 -1.761905 0.661851 -0.344475 2 1 0 -2.145342 1.255610 0.496056 3 1 0 -1.387071 1.254443 -1.189691 4 6 0 -1.760000 -0.666910 -0.343823 5 1 0 -1.383493 -1.259259 -1.188467 6 1 0 -2.141710 -1.260931 0.497307 7 6 0 1.256105 0.725959 -0.269354 8 1 0 1.834055 1.190776 -1.088075 9 6 0 1.258340 -0.721954 -0.269864 10 1 0 1.837449 -1.184405 -1.089106 11 6 0 0.591420 1.496253 0.598623 12 1 0 0.023285 1.092467 1.447011 13 1 0 0.590195 2.591086 0.520060 14 6 0 0.596347 -1.494914 0.597799 15 1 0 0.598489 -2.589690 0.518463 16 1 0 0.027252 -1.093492 1.446665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098210 0.000000 3 H 1.098206 1.848437 0.000000 4 C 1.328762 2.133065 2.132173 0.000000 5 H 2.132177 3.121313 2.513704 1.098207 0.000000 6 H 2.133058 2.516544 3.121305 1.098209 1.848439 7 C 3.019626 3.526503 2.848279 3.323029 3.428314 8 H 3.709937 4.283604 3.223356 4.113652 4.045412 9 C 3.323005 4.010292 3.427889 3.019747 2.848124 10 H 4.113208 4.932446 4.044208 3.710105 3.223343 11 C 2.669045 2.749235 2.677865 3.331164 3.832338 12 H 2.565494 2.373578 2.994584 3.079383 3.802024 13 H 3.162554 3.044213 2.935888 4.109044 4.651845 14 C 3.331797 3.884918 3.832496 2.669198 2.676948 15 H 4.109580 4.723922 4.651623 3.162767 2.934606 16 H 3.080665 3.337978 3.803088 2.565559 2.993594 6 7 8 9 10 6 H 0.000000 7 C 4.010069 0.000000 8 H 4.932647 1.104710 0.000000 9 C 3.526951 1.447915 2.158577 0.000000 10 H 4.284421 2.158574 2.375183 1.104710 0.000000 11 C 3.883597 1.337364 2.117169 2.473761 3.403960 12 H 3.335809 2.144781 3.116924 2.786601 3.860988 13 H 4.722484 2.131973 2.468633 3.470826 4.289450 14 C 2.749873 2.473765 3.403971 1.337363 2.117167 15 H 3.045446 3.470828 4.289465 2.131971 2.468629 16 H 2.373545 2.786611 3.861000 2.144782 3.116924 11 12 13 14 15 11 C 0.000000 12 H 1.097991 0.000000 13 H 1.097649 1.851076 0.000000 14 C 2.991171 2.782823 4.086744 0.000000 15 H 4.086736 3.840748 5.180783 1.097649 0.000000 16 H 2.782847 2.185962 3.840783 1.097990 1.851076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654607 3.0604496 2.0641647 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0141774250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= 0.000041 0.000000 0.000022 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826142111521E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.38D-08 Max=5.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-09 Max=1.01D-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 -0.003832861 -0.000015967 -0.000826212 2 1 -0.000358230 -0.000001906 -0.000082765 3 1 -0.000247831 -0.000005039 -0.000027794 4 6 -0.003836531 0.000003414 -0.000826945 5 1 -0.000248264 0.000004132 -0.000027862 6 1 -0.000358917 0.000000837 -0.000082967 7 6 0.001509942 0.000013973 0.000299387 8 1 0.000176540 -0.000018138 0.000051922 9 6 0.001511893 -0.000009060 0.000300698 10 1 0.000177119 0.000018684 0.000052446 11 6 0.002329983 0.000444477 0.000530105 12 1 0.000078958 0.000071599 -0.000054718 13 1 0.000344952 0.000004285 0.000110601 14 6 0.002329554 -0.000436885 0.000528779 15 1 0.000345072 -0.000003116 0.000110680 16 1 0.000078622 -0.000071291 -0.000055354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836531 RMS 0.001000862 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005660286 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.99080 # 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 -1.781582 0.661667 -0.348416 2 1 0 -2.166843 1.255460 0.491239 3 1 0 -1.401667 1.254448 -1.191223 4 6 0 -1.779695 -0.666790 -0.347768 5 1 0 -1.398113 -1.259318 -1.190000 6 1 0 -2.163253 -1.260846 0.492480 7 6 0 1.264342 0.726095 -0.267665 8 1 0 1.845591 1.189907 -1.084747 9 6 0 1.266586 -0.722064 -0.268168 10 1 0 1.849022 -1.183502 -1.085750 11 6 0 0.602988 1.498119 0.600882 12 1 0 0.026698 1.095464 1.444239 13 1 0 0.609908 2.593184 0.525805 14 6 0 0.607913 -1.496742 0.600050 15 1 0 0.618216 -2.591728 0.524210 16 1 0 0.030635 -1.096469 1.443867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098197 0.000000 3 H 1.098203 1.848290 0.000000 4 C 1.328458 2.132805 2.132013 0.000000 5 H 2.132017 3.121157 2.513769 1.098203 0.000000 6 H 2.132800 2.516309 3.121150 1.098196 1.848291 7 C 3.047676 3.553758 2.870491 3.348539 3.446917 8 H 3.738664 4.311340 3.249644 4.139223 4.065882 9 C 3.348505 4.034320 3.446477 3.047823 2.870373 10 H 4.138792 4.956067 4.064689 3.738877 3.249692 11 C 2.699444 2.782602 2.699936 3.356181 3.849042 12 H 2.582958 2.396962 3.001860 3.095139 3.809764 13 H 3.195973 3.082377 2.964258 4.135306 4.670964 14 C 3.356785 3.909696 3.849171 2.699602 2.699035 15 H 4.135829 4.749578 4.670728 3.196202 2.963007 16 H 3.096362 3.356781 3.810774 2.582998 3.000850 6 7 8 9 10 6 H 0.000000 7 C 4.034125 0.000000 8 H 4.956276 1.104805 0.000000 9 C 3.554247 1.448161 2.158166 0.000000 10 H 4.312208 2.158164 2.373412 1.104806 0.000000 11 C 3.908418 1.337080 2.116696 2.474838 3.404176 12 H 3.354688 2.144485 3.116579 2.788023 3.862046 13 H 4.748166 2.131642 2.467787 3.471669 4.289040 14 C 2.783268 2.474840 3.404185 1.337079 2.116694 15 H 3.083637 3.471670 4.289051 2.131640 2.467783 16 H 2.396937 2.788031 3.862055 2.144486 3.116579 11 12 13 14 15 11 C 0.000000 12 H 1.097950 0.000000 13 H 1.097657 1.851167 0.000000 14 C 2.994865 2.787471 4.090600 0.000000 15 H 4.090593 3.846002 5.184918 1.097658 0.000000 16 H 2.787490 2.191937 3.846028 1.097950 1.851167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0603735 3.0059157 2.0378257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7168915398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000058 0.000000 0.000003 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821098530019E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.33D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.85D-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 -0.003385095 -0.000009749 -0.000637785 2 1 -0.000324338 -0.000002183 -0.000069943 3 1 -0.000222123 -0.000004783 -0.000017134 4 6 -0.003388126 -0.000001313 -0.000638247 5 1 -0.000222514 0.000003960 -0.000017191 6 1 -0.000324886 0.000001231 -0.000070092 7 6 0.001523084 0.000005623 0.000301816 8 1 0.000177694 -0.000013090 0.000057964 9 6 0.001524699 -0.000000724 0.000302885 10 1 0.000178175 0.000013653 0.000058414 11 6 0.001901649 0.000295148 0.000345505 12 1 0.000064628 0.000050823 -0.000058061 13 1 0.000265863 0.000001257 0.000077991 14 6 0.001901016 -0.000288924 0.000344432 15 1 0.000265948 -0.000000344 0.000078059 16 1 0.000064325 -0.000050587 -0.000058615 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388126 RMS 0.000875392 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005189378 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.24018 # 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 -1.801417 0.661502 -0.351862 2 1 0 -2.189104 1.255296 0.486666 3 1 0 -1.416516 1.254447 -1.192289 4 6 0 -1.799548 -0.666690 -0.351217 5 1 0 -1.412986 -1.259371 -1.191068 6 1 0 -2.185552 -1.260749 0.487898 7 6 0 1.273689 0.726208 -0.265725 8 1 0 1.858807 1.189247 -1.080582 9 6 0 1.275942 -0.722147 -0.266221 10 1 0 1.862274 -1.182801 -1.081558 11 6 0 0.613784 1.499510 0.602429 12 1 0 0.029607 1.097718 1.440724 13 1 0 0.627331 2.594720 0.530328 14 6 0 0.618705 -1.498098 0.601590 15 1 0 0.635649 -2.593211 0.528735 16 1 0 0.033514 -1.098707 1.440326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098190 0.000000 3 H 1.098203 1.848184 0.000000 4 C 1.328193 2.132564 2.131873 0.000000 5 H 2.131877 3.121009 2.513821 1.098204 0.000000 6 H 2.132559 2.516047 3.121003 1.098189 1.848185 7 C 3.076993 3.582870 2.893917 3.375242 3.466556 8 H 3.769190 4.341222 3.277876 4.166538 4.088101 9 C 3.375198 4.060007 3.466100 3.077164 2.893836 10 H 4.166119 4.981697 4.086918 3.769444 3.277985 11 C 2.728760 2.815888 2.720880 3.380242 3.864694 12 H 2.599288 2.420276 3.008088 3.109661 3.816186 13 H 3.227136 3.119017 2.990159 4.159766 4.688296 14 C 3.380818 3.934230 3.864793 2.728924 2.719997 15 H 4.160276 4.774097 4.688046 3.227380 2.988939 16 H 3.110828 3.375030 3.817143 2.599304 3.007060 6 7 8 9 10 6 H 0.000000 7 C 4.059839 0.000000 8 H 4.981913 1.104881 0.000000 9 C 3.583397 1.448357 2.157856 0.000000 10 H 4.342139 2.157855 2.372051 1.104881 0.000000 11 C 3.932993 1.336847 2.116334 2.475635 3.404311 12 H 3.373007 2.144230 3.116301 2.789072 3.862816 13 H 4.772709 2.131388 2.467169 3.472290 4.288698 14 C 2.816579 2.475637 3.404318 1.336846 2.116333 15 H 3.120305 3.472291 4.288706 2.131386 2.467166 16 H 2.420255 2.789078 3.862823 2.144232 3.116302 11 12 13 14 15 11 C 0.000000 12 H 1.097925 0.000000 13 H 1.097664 1.851245 0.000000 14 C 2.997612 2.790957 4.093447 0.000000 15 H 4.093443 3.849931 5.187938 1.097665 0.000000 16 H 2.790971 2.196428 3.849950 1.097925 1.851245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0577483 2.9521960 2.0117167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4262018404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816657873142E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.30D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-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 -0.003021370 -0.000005214 -0.000489709 2 1 -0.000295886 -0.000002468 -0.000060158 3 1 -0.000199278 -0.000004628 -0.000007697 4 6 -0.003023877 -0.000004634 -0.000489955 5 1 -0.000199623 0.000003881 -0.000007739 6 1 -0.000296326 0.000001614 -0.000060264 7 6 0.001513593 0.000001828 0.000303624 8 1 0.000177837 -0.000009926 0.000064148 9 6 0.001514937 0.000002984 0.000304503 10 1 0.000178234 0.000010497 0.000064544 11 6 0.001567503 0.000194144 0.000199950 12 1 0.000050469 0.000036742 -0.000064115 13 1 0.000208374 -0.000000039 0.000054180 14 6 0.001566773 -0.000188977 0.000199054 15 1 0.000208437 0.000000761 0.000054238 16 1 0.000050202 -0.000036566 -0.000064604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023877 RMS 0.000777700 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004923515 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.48957 # 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 -1.821293 0.661354 -0.354813 2 1 0 -2.211991 1.255126 0.482329 3 1 0 -1.431392 1.254441 -1.192836 4 6 0 -1.819440 -0.666606 -0.354168 5 1 0 -1.427886 -1.259422 -1.191614 6 1 0 -2.208474 -1.260647 0.483556 7 6 0 1.283996 0.726304 -0.263542 8 1 0 1.873641 1.188752 -1.075549 9 6 0 1.286258 -0.722210 -0.264033 10 1 0 1.877142 -1.182262 -1.076500 11 6 0 0.623807 1.500537 0.603268 12 1 0 0.031781 1.099385 1.436330 13 1 0 0.642776 2.595839 0.533742 14 6 0 0.628722 -1.499091 0.602423 15 1 0 0.651104 -2.594281 0.532151 16 1 0 0.035657 -1.100360 1.435909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098187 0.000000 3 H 1.098207 1.848110 0.000000 4 C 1.327962 2.132341 2.131753 0.000000 5 H 2.131756 3.120874 2.513866 1.098208 0.000000 6 H 2.132337 2.515775 3.120868 1.098187 1.848111 7 C 3.107309 3.613571 2.918193 3.402900 3.486937 8 H 3.801335 4.373074 3.307766 4.195425 4.111825 9 C 3.402846 4.087133 3.486466 3.107503 2.918147 10 H 4.195018 5.009173 4.110652 3.801629 3.307933 11 C 2.756929 2.848965 2.740510 3.403329 3.879229 12 H 2.614182 2.443130 3.012878 3.122760 3.821085 13 H 3.256286 3.154338 3.013734 4.182636 4.703991 14 C 3.403880 3.958508 3.879300 2.757099 2.739644 15 H 4.183134 4.797679 4.703726 3.256544 3.012543 16 H 3.123873 3.392572 3.821992 2.614173 3.011833 6 7 8 9 10 6 H 0.000000 7 C 4.086989 0.000000 8 H 5.009394 1.104940 0.000000 9 C 3.614133 1.448516 2.157626 0.000000 10 H 4.374035 2.157626 2.371017 1.104941 0.000000 11 C 3.957308 1.336654 2.116062 2.476218 3.404391 12 H 3.390615 2.144015 3.116082 2.789831 3.863365 13 H 4.796314 2.131193 2.466726 3.472746 4.288425 14 C 2.849679 2.476219 3.404396 1.336654 2.116061 15 H 3.155650 3.472746 4.288430 2.131192 2.466724 16 H 2.443111 2.789836 3.863371 2.144016 3.116083 11 12 13 14 15 11 C 0.000000 12 H 1.097912 0.000000 13 H 1.097670 1.851312 0.000000 14 C 2.999632 2.793531 4.095530 0.000000 15 H 4.095526 3.852826 5.190127 1.097671 0.000000 16 H 2.793542 2.199748 3.852841 1.097913 1.851311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0572612 2.8996708 1.9859380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1431247001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000216 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812682873999E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=8.27D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.62D-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 -0.002725174 -0.000001772 -0.000374143 2 1 -0.000272382 -0.000002826 -0.000053049 3 1 -0.000179054 -0.000004640 0.000000704 4 6 -0.002727244 -0.000007089 -0.000374217 5 1 -0.000179353 0.000003962 0.000000677 6 1 -0.000272736 0.000002051 -0.000053122 7 6 0.001487556 0.000001453 0.000305882 8 1 0.000176551 -0.000008253 0.000070313 9 6 0.001488687 0.000003222 0.000306612 10 1 0.000176872 0.000008824 0.000070667 11 6 0.001308830 0.000128028 0.000085272 12 1 0.000037882 0.000027915 -0.000071520 13 1 0.000166898 -0.000000638 0.000036670 14 6 0.001308069 -0.000123672 0.000084496 15 1 0.000166943 0.000001221 0.000036718 16 1 0.000037655 -0.000027787 -0.000071958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727244 RMS 0.000701122 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005077609 at pt 17 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 4.73899 # 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 -1.841117 0.661221 -0.357287 2 1 0 -2.235413 1.254956 0.478193 3 1 0 -1.446090 1.254434 -1.192826 4 6 0 -1.839278 -0.666537 -0.356644 5 1 0 -1.442607 -1.259469 -1.191603 6 1 0 -2.231928 -1.260546 0.479417 7 6 0 1.295102 0.726386 -0.261131 8 1 0 1.889956 1.188378 -1.069657 9 6 0 1.297372 -0.722257 -0.261617 10 1 0 1.893490 -1.181838 -1.070586 11 6 0 0.633095 1.501304 0.603429 12 1 0 0.033092 1.100634 1.430995 13 1 0 0.656574 2.596666 0.536161 14 6 0 0.638005 -1.499827 0.602578 15 1 0 0.664909 -2.595064 0.534572 16 1 0 0.036937 -1.101599 1.430550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098189 0.000000 3 H 1.098213 1.848062 0.000000 4 C 1.327759 2.132138 2.131649 0.000000 5 H 2.131653 3.120752 2.513906 1.098214 0.000000 6 H 2.132134 2.515504 3.120747 1.098188 1.848063 7 C 3.138369 3.645617 2.942962 3.431282 3.507770 8 H 3.834875 4.406693 3.338972 4.225670 4.136762 9 C 3.431221 4.115490 3.507284 3.138584 2.942950 10 H 4.225275 5.038306 4.135597 3.835206 3.339193 11 C 2.783961 2.881789 2.758711 3.425479 3.892627 12 H 2.627488 2.465312 3.015969 3.134376 3.824368 13 H 3.283695 3.188594 3.035157 4.204149 4.718210 14 C 3.426006 3.982566 3.892670 2.784135 2.757862 15 H 4.204637 4.820550 4.717929 3.283967 3.033994 16 H 3.135440 3.409386 3.825227 2.627456 3.014907 6 7 8 9 10 6 H 0.000000 7 C 4.115368 0.000000 8 H 5.038530 1.104989 0.000000 9 C 3.646210 1.448645 2.157454 0.000000 10 H 4.407695 2.157454 2.370219 1.104990 0.000000 11 C 3.981401 1.336494 2.115854 2.476650 3.404435 12 H 3.407489 2.143833 3.115911 2.790389 3.863763 13 H 4.819205 2.131042 2.466406 3.473085 4.288204 14 C 2.882523 2.476650 3.404438 1.336493 2.115854 15 H 3.189929 3.473085 4.288208 2.131041 2.466404 16 H 2.465293 2.790393 3.863769 2.143835 3.115912 11 12 13 14 15 11 C 0.000000 12 H 1.097910 0.000000 13 H 1.097676 1.851369 0.000000 14 C 3.001136 2.795459 4.097073 0.000000 15 H 4.097071 3.854991 5.191737 1.097676 0.000000 16 H 2.795468 2.202236 3.855002 1.097910 1.851369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585710 2.8486021 1.9605602 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8681544918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000272 0.000000 -0.000037 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809071486767E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=8.24D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.51D-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 -0.002482044 0.000001019 -0.000283965 2 1 -0.000253101 -0.000003304 -0.000048235 3 1 -0.000161147 -0.000004853 0.000008325 4 6 -0.002483744 -0.000009071 -0.000283903 5 1 -0.000161403 0.000004238 0.000008314 6 1 -0.000253386 0.000002590 -0.000048282 7 6 0.001450789 0.000003410 0.000308623 8 1 0.000173783 -0.000007636 0.000076265 9 6 0.001451744 0.000001101 0.000309236 10 1 0.000174039 0.000008199 0.000076587 11 6 0.001108407 0.000085173 -0.000005317 12 1 0.000027531 0.000022751 -0.000079241 13 1 0.000136753 -0.000000943 0.000023603 14 6 0.001107648 -0.000081443 -0.000006011 15 1 0.000136785 0.000001423 0.000023640 16 1 0.000027344 -0.000022655 -0.000079639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483744 RMS 0.000640225 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005729462 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 4.98842 # 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 -1.860823 0.661100 -0.359320 2 1 0 -2.259323 1.254790 0.474201 3 1 0 -1.460431 1.254424 -1.192233 4 6 0 -1.858998 -0.666480 -0.358676 5 1 0 -1.456969 -1.259514 -1.191008 6 1 0 -2.255865 -1.260450 0.475425 7 6 0 1.306856 0.726457 -0.258507 8 1 0 1.907578 1.188085 -1.062947 9 6 0 1.309133 -0.722291 -0.258988 10 1 0 1.911143 -1.181493 -1.063855 11 6 0 0.641708 1.501899 0.602959 12 1 0 0.033504 1.101609 1.424708 13 1 0 0.669019 2.597298 0.537697 14 6 0 0.646612 -1.500393 0.602102 15 1 0 0.677361 -2.595657 0.536108 16 1 0 0.037321 -1.102566 1.424242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098193 0.000000 3 H 1.098222 1.848034 0.000000 4 C 1.327582 2.131953 2.131560 0.000000 5 H 2.131563 3.120644 2.513941 1.098223 0.000000 6 H 2.131950 2.515243 3.120639 1.098192 1.848035 7 C 3.169957 3.678808 2.967906 3.460193 3.528791 8 H 3.869581 4.441884 3.371143 4.257053 4.162610 9 C 3.460124 4.144912 3.528290 3.170190 2.967926 10 H 4.256671 5.068913 4.161452 3.869945 3.371414 11 C 2.809909 2.914382 2.775418 3.446758 3.904890 12 H 2.639182 2.486762 3.017214 3.144545 3.826014 13 H 3.309623 3.222041 3.054591 4.224524 4.731093 14 C 3.447263 4.006477 3.904906 2.810086 2.774584 15 H 4.225002 4.842922 4.730798 3.309906 3.053452 16 H 3.145563 3.425534 3.826828 2.639127 3.016134 6 7 8 9 10 6 H 0.000000 7 C 4.144808 0.000000 8 H 5.069139 1.105030 0.000000 9 C 3.679427 1.448750 2.157319 0.000000 10 H 4.442923 2.157318 2.369581 1.105031 0.000000 11 C 4.005342 1.336359 2.115691 2.476980 3.404457 12 H 3.423693 2.143683 3.115776 2.790819 3.864069 13 H 4.841595 2.130920 2.466165 3.473345 4.288018 14 C 2.915132 2.476981 3.404459 1.336358 2.115691 15 H 3.223395 3.473345 4.288021 2.130919 2.466163 16 H 2.486741 2.790823 3.864073 2.143684 3.115777 11 12 13 14 15 11 C 0.000000 12 H 1.097915 0.000000 13 H 1.097681 1.851420 0.000000 14 C 3.002297 2.796962 4.098259 0.000000 15 H 4.098257 3.856674 5.192962 1.097681 0.000000 16 H 2.796968 2.204179 3.856683 1.097915 1.851419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613756 2.7991372 1.9356298 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6014192778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000316 -0.000001 -0.000047 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805749222108E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.21D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.43D-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 -0.002279961 0.000003488 -0.000213141 2 1 -0.000237265 -0.000003940 -0.000045379 3 1 -0.000145221 -0.000005288 0.000015451 4 6 -0.002281343 -0.000010870 -0.000212971 5 1 -0.000145437 0.000004731 0.000015454 6 1 -0.000237495 0.000003274 -0.000045403 7 6 0.001407818 0.000006791 0.000311421 8 1 0.000169734 -0.000007692 0.000081844 9 6 0.001408626 -0.000002456 0.000311936 10 1 0.000169935 0.000008239 0.000082139 11 6 0.000951805 0.000056824 -0.000077239 12 1 0.000019500 0.000019903 -0.000086654 13 1 0.000114438 -0.000001122 0.000013703 14 6 0.000951060 -0.000053572 -0.000077874 15 1 0.000114457 0.000001526 0.000013732 16 1 0.000019350 -0.000019836 -0.000087019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281343 RMS 0.000590847 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006737782 at pt 17 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.23786 # 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 -1.880370 0.660991 -0.360948 2 1 0 -2.283708 1.254631 0.470286 3 1 0 -1.474264 1.254413 -1.191035 4 6 0 -1.878555 -0.666434 -0.360303 5 1 0 -1.470820 -1.259556 -1.189806 6 1 0 -2.280274 -1.260361 0.471511 7 6 0 1.319126 0.726520 -0.255686 8 1 0 1.926325 1.187846 -1.055472 9 6 0 1.321409 -0.722316 -0.256163 10 1 0 1.929918 -1.181198 -1.056361 11 6 0 0.649714 1.502382 0.601909 12 1 0 0.033044 1.102412 1.417496 13 1 0 0.680353 2.597804 0.538450 14 6 0 0.654611 -1.500850 0.601046 15 1 0 0.688699 -2.596127 0.536862 16 1 0 0.036832 -1.103365 1.417009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098199 0.000000 3 H 1.098233 1.848022 0.000000 4 C 1.327426 2.131787 2.131483 0.000000 5 H 2.131486 3.120549 2.513971 1.098234 0.000000 6 H 2.131784 2.514995 3.120544 1.098199 1.848023 7 C 3.201897 3.712997 2.992754 3.489474 3.549771 8 H 3.905236 4.478480 3.403941 4.289375 4.189084 9 C 3.489399 4.175275 3.549258 3.202147 2.992802 10 H 4.289004 5.100839 4.187934 3.905630 3.404258 11 C 2.834847 2.946807 2.790595 3.467241 3.916020 12 H 2.649314 2.507532 3.016540 3.153346 3.826032 13 H 3.334286 3.254906 3.072164 4.243939 4.742746 14 C 3.467725 4.030322 3.916010 2.835026 2.789773 15 H 4.244407 4.864974 4.742435 3.334578 3.071047 16 H 3.154322 3.441125 3.826803 2.649237 3.015443 6 7 8 9 10 6 H 0.000000 7 C 4.175187 0.000000 8 H 5.101066 1.105066 0.000000 9 C 3.713641 1.448838 2.157206 0.000000 10 H 4.479551 2.157205 2.369047 1.105066 0.000000 11 C 4.029216 1.336242 2.115557 2.477245 3.404465 12 H 3.439335 2.143558 3.115667 2.791174 3.864321 13 H 4.863664 2.130818 2.465971 3.473551 4.287854 14 C 2.947570 2.477245 3.404467 1.336242 2.115557 15 H 3.256277 3.473551 4.287855 2.130817 2.465970 16 H 2.507508 2.791177 3.864324 2.143559 3.115669 11 12 13 14 15 11 C 0.000000 12 H 1.097925 0.000000 13 H 1.097685 1.851466 0.000000 14 C 3.003236 2.798197 4.099212 0.000000 15 H 4.099211 3.858055 5.193937 1.097686 0.000000 16 H 2.798202 2.205781 3.858061 1.097926 1.851466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654380 2.7513354 1.9111767 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3428493037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000349 -0.000001 -0.000056 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802662003072E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.19D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002109349 0.000005890 -0.000156838 2 1 -0.000224155 -0.000004778 -0.000044222 3 1 -0.000130954 -0.000005969 0.000022373 4 6 -0.002110453 -0.000012711 -0.000156584 5 1 -0.000131134 0.000005465 0.000022388 6 1 -0.000224339 0.000004148 -0.000044229 7 6 0.001361731 0.000010939 0.000313840 8 1 0.000164700 -0.000008133 0.000086954 9 6 0.001362411 -0.000006786 0.000314276 10 1 0.000164851 0.000008663 0.000087226 11 6 0.000827715 0.000037074 -0.000134782 12 1 0.000013549 0.000018416 -0.000093464 13 1 0.000097502 -0.000001263 0.000006106 14 6 0.000826984 -0.000034200 -0.000135371 15 1 0.000097507 0.000001609 0.000006126 16 1 0.000013434 -0.000018366 -0.000093799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110453 RMS 0.000549921 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008068846 at pt 17 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.48732 # 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 -1.899729 0.660891 -0.362208 2 1 0 -2.308586 1.254480 0.466373 3 1 0 -1.487455 1.254399 -1.189205 4 6 0 -1.897925 -0.666396 -0.361560 5 1 0 -1.484028 -1.259593 -1.187970 6 1 0 -2.305171 -1.260282 0.467601 7 6 0 1.331806 0.726576 -0.252686 8 1 0 1.946028 1.187644 -1.047286 9 6 0 1.334096 -0.722332 -0.253159 10 1 0 1.949646 -1.180937 -1.048157 11 6 0 0.657175 1.502793 0.600330 12 1 0 0.031765 1.103108 1.409396 13 1 0 0.690761 2.598226 0.538514 14 6 0 0.662066 -1.501234 0.599461 15 1 0 0.699110 -2.596515 0.536926 16 1 0 0.035527 -1.104060 1.408890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098207 0.000000 3 H 1.098247 1.848024 0.000000 4 C 1.327289 2.131639 2.131416 0.000000 5 H 2.131420 3.120467 2.513995 1.098247 0.000000 6 H 2.131636 2.514765 3.120462 1.098207 1.848024 7 C 3.234058 3.748091 3.017267 3.519004 3.570511 8 H 3.941656 4.516345 3.437063 4.322460 4.215928 9 C 3.518923 4.206500 3.569986 3.234322 3.017340 10 H 4.322100 5.133965 4.214786 3.942077 3.437419 11 C 2.858853 2.979151 2.804206 3.486997 3.926008 12 H 2.657971 2.527736 3.013909 3.160876 3.824435 13 H 3.357858 3.287391 3.087962 4.262533 4.753233 14 C 3.487462 4.054190 3.925976 2.859033 2.803395 15 H 4.262992 4.886858 4.752908 3.358158 3.086862 16 H 3.161812 3.456287 3.825167 2.657871 3.012793 6 7 8 9 10 6 H 0.000000 7 C 4.206427 0.000000 8 H 5.134192 1.105098 0.000000 9 C 3.748753 1.448910 2.157106 0.000000 10 H 4.517443 2.157106 2.368584 1.105098 0.000000 11 C 4.053110 1.336142 2.115442 2.477467 3.404467 12 H 3.454543 2.143455 3.115579 2.791485 3.864544 13 H 4.885563 2.130730 2.465806 3.473720 4.287702 14 C 2.979924 2.477467 3.404468 1.336141 2.115442 15 H 3.288773 3.473720 4.287703 2.130729 2.465805 16 H 2.527707 2.791487 3.864546 2.143456 3.115580 11 12 13 14 15 11 C 0.000000 12 H 1.097941 0.000000 13 H 1.097690 1.851510 0.000000 14 C 3.004031 2.799264 4.100014 0.000000 15 H 4.100013 3.859245 5.194748 1.097690 0.000000 16 H 2.799267 2.207171 3.859249 1.097941 1.851510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705874 2.7051996 1.8872199 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0923008489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000375 -0.000001 -0.000064 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799770390855E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-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 -0.001962807 0.000008442 -0.000111328 2 1 -0.000213155 -0.000005868 -0.000044609 3 1 -0.000118061 -0.000006930 0.000029386 4 6 -0.001963662 -0.000014785 -0.000111009 5 1 -0.000118209 0.000006478 0.000029411 6 1 -0.000213302 0.000005265 -0.000044601 7 6 0.001314435 0.000015436 0.000315642 8 1 0.000158957 -0.000008778 0.000091570 9 6 0.001315002 -0.000011460 0.000316008 10 1 0.000159067 0.000009284 0.000091819 11 6 0.000727660 0.000022303 -0.000181329 12 1 0.000009331 0.000017682 -0.000099591 13 1 0.000084286 -0.000001412 0.000000202 14 6 0.000726935 -0.000019729 -0.000181885 15 1 0.000084280 0.000001713 0.000000215 16 1 0.000009243 -0.000017639 -0.000099899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963662 RMS 0.000515234 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009689396 at pt 17 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.73679 # 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 -1.918885 0.660799 -0.363130 2 1 0 -2.333996 1.254338 0.462384 3 1 0 -1.499880 1.254383 -1.186704 4 6 0 -1.917088 -0.666367 -0.362479 5 1 0 -1.496466 -1.259626 -1.185464 6 1 0 -2.330597 -1.260214 0.463617 7 6 0 1.344812 0.726626 -0.249521 8 1 0 1.966538 1.187467 -1.038437 9 6 0 1.347106 -0.722342 -0.249991 10 1 0 1.970179 -1.180699 -1.039292 11 6 0 0.664148 1.503153 0.598265 12 1 0 0.029736 1.103734 1.400450 13 1 0 0.700385 2.598590 0.537968 14 6 0 0.669033 -1.501571 0.597391 15 1 0 0.708735 -2.596849 0.536379 16 1 0 0.033473 -1.104685 1.399926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098217 0.000000 3 H 1.098263 1.848037 0.000000 4 C 1.327167 2.131506 2.131359 0.000000 5 H 2.131362 3.120396 2.514012 1.098263 0.000000 6 H 2.131504 2.514555 3.120392 1.098216 1.848037 7 C 3.266337 3.784034 3.041235 3.548687 3.590828 8 H 3.978684 4.555384 3.470232 4.356164 4.242909 9 C 3.548602 4.238544 3.590293 3.266612 3.041330 10 H 4.355815 5.168206 4.241776 3.979127 3.470622 11 C 2.881996 3.011518 2.816207 3.506084 3.934830 12 H 2.665245 2.547524 3.009284 3.167223 3.821219 13 H 3.380471 3.319668 3.102024 4.280410 4.762583 14 C 3.506531 4.078166 3.934776 2.882176 2.815403 15 H 4.280861 4.908699 4.762245 3.380777 3.100938 16 H 3.168123 3.471151 3.821915 2.665124 3.008149 6 7 8 9 10 6 H 0.000000 7 C 4.238482 0.000000 8 H 5.168431 1.105127 0.000000 9 C 3.784712 1.448970 2.157015 0.000000 10 H 4.556505 2.157015 2.368169 1.105128 0.000000 11 C 4.077110 1.336053 2.115342 2.477660 3.404464 12 H 3.469449 2.143371 3.115507 2.791769 3.864751 13 H 4.907418 2.130651 2.465657 3.473862 4.287558 14 C 3.012296 2.477660 3.404464 1.336053 2.115342 15 H 3.321058 3.473862 4.287559 2.130650 2.465656 16 H 2.547488 2.791771 3.864753 2.143372 3.115508 11 12 13 14 15 11 C 0.000000 12 H 1.097960 0.000000 13 H 1.097694 1.851551 0.000000 14 C 3.004728 2.800217 4.100712 0.000000 15 H 4.100711 3.860307 5.195446 1.097694 0.000000 16 H 2.800220 2.208422 3.860310 1.097960 1.851551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0767083 2.6607018 1.8637714 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8496326758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000395 -0.000001 -0.000071 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797045248669E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.16D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-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 -0.001834730 0.000011345 -0.000073799 2 1 -0.000203756 -0.000007277 -0.000046483 3 1 -0.000106319 -0.000008230 0.000036794 4 6 -0.001835360 -0.000017275 -0.000073430 5 1 -0.000106440 0.000007826 0.000036828 6 1 -0.000203870 0.000006692 -0.000046463 7 6 0.001267029 0.000020035 0.000316769 8 1 0.000152729 -0.000009516 0.000095717 9 6 0.001267494 -0.000016234 0.000317074 10 1 0.000152802 0.000009996 0.000095945 11 6 0.000645428 0.000010426 -0.000219553 12 1 0.000006496 0.000017350 -0.000105068 13 1 0.000073688 -0.000001588 -0.000004452 14 6 0.000644706 -0.000008093 -0.000220080 15 1 0.000073670 0.000001853 -0.000004446 16 1 0.000006433 -0.000017311 -0.000105352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835360 RMS 0.000485207 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011593728 at pt 17 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.98626 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937822 0.660715 -0.363739 2 1 0 -2.359995 1.254205 0.458236 3 1 0 -1.511414 1.254365 -1.183483 4 6 0 -1.936032 -0.666344 -0.363085 5 1 0 -1.508011 -1.259653 -1.182235 6 1 0 -2.356609 -1.260156 0.459475 7 6 0 1.358074 0.726672 -0.246205 8 1 0 1.987728 1.187310 -1.028967 9 6 0 1.360373 -0.722347 -0.246672 10 1 0 1.991389 -1.180479 -1.029808 11 6 0 0.670679 1.503476 0.595752 12 1 0 0.027020 1.104308 1.390693 13 1 0 0.709329 2.598912 0.536876 14 6 0 0.675556 -1.501871 0.594872 15 1 0 0.717679 -2.597141 0.535286 16 1 0 0.030734 -1.105261 1.390152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098228 0.000000 3 H 1.098282 1.848061 0.000000 4 C 1.327060 2.131390 2.131308 0.000000 5 H 2.131311 3.120337 2.514021 1.098282 0.000000 6 H 2.131387 2.514364 3.120334 1.098228 1.848062 7 C 3.298651 3.820807 3.064459 3.578447 3.610551 8 H 4.016189 4.595535 3.503194 4.390366 4.269813 9 C 3.578359 4.271393 3.610009 3.298935 3.064571 10 H 4.390027 5.203509 4.268690 4.016651 3.503612 11 C 2.904332 3.044016 2.826528 3.524546 3.942436 12 H 2.671220 2.567058 3.002612 3.172462 3.816358 13 H 3.402224 3.351891 3.114344 4.297646 4.770793 14 C 3.524976 4.102341 3.942362 2.904510 2.825728 15 H 4.298087 4.930606 4.770442 3.402532 3.113269 16 H 3.173330 3.485848 3.817021 2.671078 3.001457 6 7 8 9 10 6 H 0.000000 7 C 4.271340 0.000000 8 H 5.203731 1.105155 0.000000 9 C 3.821497 1.449022 2.156930 0.000000 10 H 4.596673 2.156930 2.367792 1.105155 0.000000 11 C 4.101305 1.335974 2.115252 2.477831 3.404458 12 H 3.484185 2.143303 3.115449 2.792036 3.864948 13 H 4.929339 2.130579 2.465520 3.473985 4.287421 14 C 3.044797 2.477831 3.404458 1.335974 2.115252 15 H 3.353285 3.473985 4.287421 2.130579 2.465520 16 H 2.567014 2.792038 3.864950 2.143305 3.115450 11 12 13 14 15 11 C 0.000000 12 H 1.097982 0.000000 13 H 1.097698 1.851592 0.000000 14 C 3.005351 2.801089 4.101332 0.000000 15 H 4.101332 3.861276 5.196060 1.097698 0.000000 16 H 2.801090 2.209572 3.861278 1.097982 1.851592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0837272 2.6178023 1.8408396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6147497899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000410 -0.000001 -0.000077 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794464598692E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-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 -0.001720933 0.000014813 -0.000042158 2 1 -0.000195529 -0.000009093 -0.000049889 3 1 -0.000095579 -0.000009948 0.000044922 4 6 -0.001721357 -0.000020380 -0.000041754 5 1 -0.000095675 0.000009593 0.000044964 6 1 -0.000195617 0.000008519 -0.000049858 7 6 0.001220107 0.000024616 0.000317284 8 1 0.000146174 -0.000010292 0.000099454 9 6 0.001220479 -0.000020983 0.000317535 10 1 0.000146215 0.000010744 0.000099661 11 6 0.000576541 0.000000297 -0.000251529 12 1 0.000004749 0.000017237 -0.000109984 13 1 0.000064969 -0.000001793 -0.000008187 14 6 0.000575812 0.000001837 -0.000252031 15 1 0.000064938 0.000002028 -0.000008187 16 1 0.000004706 -0.000017196 -0.000110243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721357 RMS 0.000458729 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013816994 at pt 17 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 6.23574 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956529 0.660637 -0.364053 2 1 0 -2.386658 1.254081 0.453839 3 1 0 -1.521928 1.254345 -1.179471 4 6 0 -1.954742 -0.666326 -0.363394 5 1 0 -1.518531 -1.259675 -1.178214 6 1 0 -2.383280 -1.260110 0.455086 7 6 0 1.371536 0.726715 -0.242751 8 1 0 2.009491 1.187168 -1.018908 9 6 0 1.373838 -0.722348 -0.243215 10 1 0 2.013169 -1.180275 -1.019736 11 6 0 0.676802 1.503769 0.592816 12 1 0 0.023676 1.104839 1.380153 13 1 0 0.717671 2.599200 0.535289 14 6 0 0.681673 -1.502142 0.591930 15 1 0 0.726018 -2.597401 0.533698 16 1 0 0.027369 -1.105795 1.379595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098241 0.000000 3 H 1.098304 1.848096 0.000000 4 C 1.326965 2.131287 2.131264 0.000000 5 H 2.131267 3.120290 2.514022 1.098305 0.000000 6 H 2.131285 2.514194 3.120286 1.098241 1.848096 7 C 3.330931 3.858416 3.086742 3.608220 3.629508 8 H 4.054057 4.636764 3.535705 4.424961 4.296436 9 C 3.608129 4.305054 3.628960 3.331221 3.086867 10 H 4.424633 5.239846 4.295322 4.054534 3.536146 11 C 2.925902 3.076759 2.835071 3.542411 3.948754 12 H 2.675963 2.586511 2.993813 3.176652 3.809799 13 H 3.423184 3.384204 3.124875 4.314289 4.777825 14 C 3.542827 4.126801 3.948662 2.926075 2.834273 15 H 4.314722 4.952680 4.777463 3.423492 3.123805 16 H 3.177490 3.500509 3.810433 2.675801 2.992637 6 7 8 9 10 6 H 0.000000 7 C 4.305009 0.000000 8 H 5.240064 1.105180 0.000000 9 C 3.859113 1.449065 2.156851 0.000000 10 H 4.637913 2.156851 2.367446 1.105180 0.000000 11 C 4.125785 1.335904 2.115171 2.477984 3.404451 12 H 3.498882 2.143250 3.115402 2.792289 3.865138 13 H 4.951425 2.130513 2.465393 3.474091 4.287289 14 C 3.077538 2.477984 3.404451 1.335904 2.115171 15 H 3.385596 3.474091 4.287289 2.130513 2.465392 16 H 2.586457 2.792290 3.865140 2.143251 3.115403 11 12 13 14 15 11 C 0.000000 12 H 1.098007 0.000000 13 H 1.097702 1.851632 0.000000 14 C 3.005915 2.801893 4.101891 0.000000 15 H 4.101891 3.862169 5.196608 1.097702 0.000000 16 H 2.801894 2.210638 3.862171 1.098007 1.851632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0916012 2.5764607 1.8184317 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3876290599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000422 -0.000001 -0.000082 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792011374995E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.96D-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 -0.001618328 0.000019088 -0.000014862 2 1 -0.000188100 -0.000011433 -0.000054975 3 1 -0.000085774 -0.000012199 0.000054128 4 6 -0.001618560 -0.000024330 -0.000014433 5 1 -0.000085851 0.000011892 0.000054177 6 1 -0.000188167 0.000010863 -0.000054935 7 6 0.001173984 0.000029129 0.000317311 8 1 0.000139403 -0.000011082 0.000102850 9 6 0.001174268 -0.000025659 0.000317512 10 1 0.000139416 0.000011504 0.000103034 11 6 0.000517774 -0.000008703 -0.000278863 12 1 0.000003856 0.000017249 -0.000114434 13 1 0.000057629 -0.000002022 -0.000011249 14 6 0.000517033 0.000010672 -0.000279341 15 1 0.000057586 0.000002231 -0.000011256 16 1 0.000003831 -0.000017201 -0.000114666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618560 RMS 0.000435022 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016442237 at pt 17 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 6.48522 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974989 0.660566 -0.364083 2 1 0 -2.414069 1.253965 0.449092 3 1 0 -1.531278 1.254322 -1.174580 4 6 0 -1.973205 -0.666314 -0.363419 5 1 0 -1.527886 -1.259689 -1.173314 6 1 0 -2.410696 -1.260076 0.450347 7 6 0 1.385152 0.726754 -0.239167 8 1 0 2.031735 1.187041 -1.008284 9 6 0 1.387456 -0.722346 -0.239630 10 1 0 2.035428 -1.180083 -1.009101 11 6 0 0.682546 1.504036 0.589478 12 1 0 0.019752 1.105332 1.368848 13 1 0 0.725467 2.599460 0.533244 14 6 0 0.687409 -1.502388 0.588586 15 1 0 0.733810 -2.597633 0.531650 16 1 0 0.023426 -1.106293 1.368277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098256 0.000000 3 H 1.098331 1.848142 0.000000 4 C 1.326881 2.131199 2.131226 0.000000 5 H 2.131229 3.120254 2.514014 1.098332 0.000000 6 H 2.131197 2.514044 3.120250 1.098256 1.848142 7 C 3.363113 3.896887 3.107875 3.637944 3.647516 8 H 4.092189 4.679059 3.567526 4.459857 4.322572 9 C 3.637852 4.339555 3.646965 3.363406 3.108009 10 H 4.459538 5.277209 4.321470 4.092676 3.567983 11 C 2.946729 3.109866 2.841702 3.559697 3.953684 12 H 2.679526 2.606056 2.982770 3.179837 3.801461 13 H 3.443395 3.416742 3.133522 4.330371 4.783615 14 C 3.560099 4.151639 3.953577 2.946896 2.840902 15 H 4.330796 4.975015 4.783242 3.443701 3.132454 16 H 3.180648 3.515267 3.802069 2.679344 2.981574 6 7 8 9 10 6 H 0.000000 7 C 4.339514 0.000000 8 H 5.277422 1.105204 0.000000 9 C 3.897586 1.449102 2.156777 0.000000 10 H 4.680214 2.156777 2.367127 1.105204 0.000000 11 C 4.150641 1.335841 2.115098 2.478123 3.404443 12 H 3.513671 2.143210 3.115367 2.792530 3.865322 13 H 4.973772 2.130452 2.465273 3.474185 4.287163 14 C 3.110640 2.478123 3.404443 1.335841 2.115098 15 H 3.418127 3.474184 4.287163 2.130452 2.465273 16 H 2.605992 2.792531 3.865323 2.143211 3.115368 11 12 13 14 15 11 C 0.000000 12 H 1.098034 0.000000 13 H 1.097706 1.851670 0.000000 14 C 3.006427 2.802638 4.102397 0.000000 15 H 4.102397 3.862996 5.197100 1.097706 0.000000 16 H 2.802639 2.211629 3.862997 1.098035 1.851671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1003099 2.5366433 1.7965553 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1683340838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000431 -0.000001 -0.000086 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789671819168E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-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 -0.001524660 0.000024466 0.000009223 2 1 -0.000181107 -0.000014450 -0.000061991 3 1 -0.000076938 -0.000015137 0.000064822 4 6 -0.001524715 -0.000029415 0.000009664 5 1 -0.000077001 0.000014880 0.000064876 6 1 -0.000181161 0.000013879 -0.000061943 7 6 0.001128822 0.000033561 0.000316976 8 1 0.000132495 -0.000011874 0.000105968 9 6 0.001129024 -0.000030248 0.000317128 10 1 0.000132481 0.000012264 0.000106125 11 6 0.000466826 -0.000016919 -0.000302766 12 1 0.000003638 0.000017336 -0.000118502 13 1 0.000051327 -0.000002265 -0.000013821 14 6 0.000466070 0.000018746 -0.000303222 15 1 0.000051271 0.000002453 -0.000013835 16 1 0.000003629 -0.000017278 -0.000118704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524715 RMS 0.000413550 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 = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019608060 at pt 17 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 6.73470 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993183 0.660499 -0.363835 2 1 0 -2.442324 1.253858 0.443880 3 1 0 -1.539310 1.254297 -1.168698 4 6 0 -1.991400 -0.666307 -0.363166 5 1 0 -1.535919 -1.259697 -1.167423 6 1 0 -2.438953 -1.260054 0.445145 7 6 0 1.398876 0.726791 -0.235462 8 1 0 2.054379 1.186926 -0.997115 9 6 0 1.401181 -0.722342 -0.235924 10 1 0 2.058082 -1.179904 -0.997923 11 6 0 0.687929 1.504279 0.585750 12 1 0 0.015292 1.105790 1.356795 13 1 0 0.732758 2.599694 0.530768 14 6 0 0.692783 -1.502611 0.584853 15 1 0 0.741095 -2.597842 0.529171 16 1 0 0.018949 -1.106756 1.356211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098274 0.000000 3 H 1.098363 1.848201 0.000000 4 C 1.326807 2.131124 2.131194 0.000000 5 H 2.131196 3.120229 2.513997 1.098364 0.000000 6 H 2.131123 2.513915 3.120226 1.098274 1.848201 7 C 3.395134 3.936257 3.127639 3.667560 3.664383 8 H 4.130488 4.722424 3.598414 4.494963 4.348012 9 C 3.667467 4.374932 3.663831 3.395429 3.127778 10 H 4.494652 5.315604 4.346921 4.130981 3.598880 11 C 2.966822 3.143457 2.846256 3.576407 3.957105 12 H 2.681944 2.625874 2.969337 3.182045 3.791235 13 H 3.462881 3.449633 3.140155 4.345908 4.788073 14 C 3.576796 4.176948 3.956984 2.966982 2.845451 15 H 4.346323 4.997702 4.787690 3.463181 3.139085 16 H 3.182833 3.530257 3.791821 2.681745 2.968119 6 7 8 9 10 6 H 0.000000 7 C 4.374895 0.000000 8 H 5.315812 1.105226 0.000000 9 C 3.936955 1.449135 2.156707 0.000000 10 H 4.723578 2.156707 2.366833 1.105226 0.000000 11 C 4.175966 1.335785 2.115032 2.478249 3.404435 12 H 3.528689 2.143181 3.115342 2.792760 3.865500 13 H 4.996472 2.130396 2.465162 3.474266 4.287043 14 C 3.144220 2.478249 3.404435 1.335785 2.115032 15 H 3.451005 3.474266 4.287043 2.130395 2.465162 16 H 2.625799 2.792761 3.865501 2.143183 3.115343 11 12 13 14 15 11 C 0.000000 12 H 1.098064 0.000000 13 H 1.097709 1.851709 0.000000 14 C 3.006894 2.803328 4.102856 0.000000 15 H 4.102856 3.863760 5.197543 1.097709 0.000000 16 H 2.803328 2.212550 3.863761 1.098065 1.851709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1098483 2.4983260 1.7752204 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9570216693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000438 -0.000001 -0.000089 Rot= 1.000000 0.000000 0.000221 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787434330400E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.92D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-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 -0.001438313 0.000031305 0.000030909 2 1 -0.000174176 -0.000018337 -0.000071288 3 1 -0.000069217 -0.000018957 0.000077470 4 6 -0.001438199 -0.000035985 0.000031354 5 1 -0.000069272 0.000018750 0.000077527 6 1 -0.000174221 0.000017761 -0.000071233 7 6 0.001084716 0.000037910 0.000316385 8 1 0.000125501 -0.000012663 0.000108846 9 6 0.001084833 -0.000034746 0.000316485 10 1 0.000125467 0.000013019 0.000108976 11 6 0.000422070 -0.000024540 -0.000324131 12 1 0.000003964 0.000017471 -0.000122236 13 1 0.000045824 -0.000002514 -0.000016039 14 6 0.000421304 0.000026243 -0.000324560 15 1 0.000045758 0.000002684 -0.000016059 16 1 0.000003962 -0.000017399 -0.000122406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438313 RMS 0.000393958 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023516484 at pt 17 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 6.98417 # 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 -2.011087 0.660437 -0.363313 2 1 0 -2.471526 1.253759 0.438073 3 1 0 -1.545856 1.254270 -1.161692 4 6 0 -2.009303 -0.666303 -0.362639 5 1 0 -1.542462 -1.259696 -1.160407 6 1 0 -2.468152 -1.260045 0.439347 7 6 0 1.412667 0.726826 -0.231644 8 1 0 2.077343 1.186824 -0.985421 9 6 0 1.414972 -0.722335 -0.232105 10 1 0 2.081053 -1.179736 -0.986223 11 6 0 0.692964 1.504501 0.581643 12 1 0 0.010336 1.106214 1.344009 13 1 0 0.739571 2.599905 0.527879 14 6 0 0.697810 -1.502813 0.580741 15 1 0 0.747899 -2.598029 0.526278 16 1 0 0.013977 -1.107185 1.343413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098296 0.000000 3 H 1.098402 1.848273 0.000000 4 C 1.326742 2.131063 2.131167 0.000000 5 H 2.131169 3.120217 2.513969 1.098403 0.000000 6 H 2.131061 2.513806 3.120214 1.098296 1.848274 7 C 3.426928 3.976573 3.145798 3.697006 3.679900 8 H 4.168856 4.766867 3.628110 4.530189 4.372536 9 C 3.696912 4.411231 3.679348 3.427221 3.145937 10 H 4.529886 5.355043 4.371457 4.169350 3.628580 11 C 2.986181 3.177653 2.848534 3.592535 3.958870 12 H 2.683247 2.646153 2.953335 3.183301 3.778996 13 H 3.481649 3.483004 3.144608 4.360900 4.791087 14 C 3.592912 4.202825 3.958739 2.986331 2.847722 15 H 4.361305 5.020831 4.790695 3.481939 3.143532 16 H 3.184068 3.545621 3.779564 2.683031 2.952097 6 7 8 9 10 6 H 0.000000 7 C 4.411195 0.000000 8 H 5.355246 1.105247 0.000000 9 C 3.977265 1.449163 2.156643 0.000000 10 H 4.768015 2.156643 2.366563 1.105247 0.000000 11 C 4.201859 1.335735 2.114974 2.478363 3.404427 12 H 3.544079 2.143164 3.115327 2.792979 3.865671 13 H 5.019616 2.130343 2.465058 3.474338 4.286930 14 C 3.178403 2.478363 3.404427 1.335735 2.114974 15 H 3.484357 3.474338 4.286930 2.130343 2.465058 16 H 2.646067 2.792980 3.865673 2.143165 3.115328 11 12 13 14 15 11 C 0.000000 12 H 1.098096 0.000000 13 H 1.097713 1.851747 0.000000 14 C 3.007319 2.803965 4.103272 0.000000 15 H 4.103272 3.864466 5.197942 1.097713 0.000000 16 H 2.803966 2.213402 3.864467 1.098097 1.851747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1202221 2.4614946 1.7544399 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7539382529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000443 -0.000001 -0.000091 Rot= 1.000000 0.000000 0.000234 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785288633326E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-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 -0.001358169 0.000040042 0.000050755 2 1 -0.000166871 -0.000023338 -0.000083314 3 1 -0.000062884 -0.000023905 0.000092594 4 6 -0.001357896 -0.000044473 0.000051195 5 1 -0.000062937 0.000023750 0.000092654 6 1 -0.000166915 0.000022751 -0.000083254 7 6 0.001041710 0.000042160 0.000315592 8 1 0.000118473 -0.000013437 0.000111495 9 6 0.001041752 -0.000039142 0.000315642 10 1 0.000118420 0.000013759 0.000111595 11 6 0.000382399 -0.000031664 -0.000343559 12 1 0.000004724 0.000017625 -0.000125639 13 1 0.000040957 -0.000002763 -0.000018000 14 6 0.000381625 0.000033259 -0.000343955 15 1 0.000040881 0.000002915 -0.000018026 16 1 0.000004731 -0.000017538 -0.000125774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358169 RMS 0.000376026 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.028437971 at pt 17 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 7.23365 # 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 -2.028673 0.660380 -0.362518 2 1 0 -2.501778 1.253668 0.431516 3 1 0 -1.550740 1.254240 -1.153404 4 6 0 -2.026886 -0.666303 -0.361838 5 1 0 -1.547342 -1.259687 -1.152108 6 1 0 -2.498399 -1.260048 0.432801 7 6 0 1.426483 0.726859 -0.227722 8 1 0 2.100543 1.186732 -0.973225 9 6 0 1.428787 -0.722327 -0.228183 10 1 0 2.104257 -1.179580 -0.974023 11 6 0 0.697661 1.504703 0.577165 12 1 0 0.004925 1.106604 1.330508 13 1 0 0.745925 2.600096 0.524591 14 6 0 0.702498 -1.502996 0.576259 15 1 0 0.754242 -2.598197 0.522984 16 1 0 0.008554 -1.107582 1.329905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098321 0.000000 3 H 1.098449 1.848363 0.000000 4 C 1.326685 2.131014 2.131145 0.000000 5 H 2.131147 3.120219 2.513929 1.098450 0.000000 6 H 2.131013 2.513718 3.120216 1.098321 1.848363 7 C 3.458423 4.017879 3.162099 3.726210 3.693844 8 H 4.207189 4.812394 3.656350 4.565436 4.395910 9 C 3.726117 4.448494 3.693295 3.458710 3.162235 10 H 4.565139 5.395534 4.394844 4.207679 3.656816 11 C 3.004793 3.212575 2.848316 3.608067 3.958822 12 H 2.683463 2.667091 2.934572 3.183629 3.764604 13 H 3.499693 3.516974 3.146691 4.375340 4.792527 14 C 3.608433 4.229365 3.958682 3.004932 2.847495 15 H 4.375734 5.044491 4.792128 3.499971 3.145605 16 H 3.184380 3.561512 3.765159 2.683233 2.933315 6 7 8 9 10 6 H 0.000000 7 C 4.448459 0.000000 8 H 5.395731 1.105267 0.000000 9 C 4.018561 1.449189 2.156583 0.000000 10 H 4.813529 2.156583 2.366314 1.105267 0.000000 11 C 4.228414 1.335689 2.114922 2.478466 3.404419 12 H 3.559993 2.143155 3.115321 2.793186 3.865836 13 H 5.043290 2.130293 2.464963 3.474402 4.286823 14 C 3.213308 2.478466 3.404419 1.335689 2.114922 15 H 3.518302 3.474402 4.286823 2.130293 2.464963 16 H 2.666994 2.793188 3.865838 2.143156 3.115322 11 12 13 14 15 11 C 0.000000 12 H 1.098131 0.000000 13 H 1.097716 1.851784 0.000000 14 C 3.007703 2.804552 4.103647 0.000000 15 H 4.103647 3.865115 5.198300 1.097716 0.000000 16 H 2.804552 2.214188 3.865116 1.098132 1.851784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1314412 2.4261442 1.7342302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5594072962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000445 -0.000001 -0.000093 Rot= 1.000000 0.000000 0.000247 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783225227568E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-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 -0.001283493 0.000051184 0.000069106 2 1 -0.000158668 -0.000029737 -0.000098590 3 1 -0.000058371 -0.000030275 0.000110758 4 6 -0.001283074 -0.000055383 0.000069529 5 1 -0.000058431 0.000030171 0.000110817 6 1 -0.000158719 0.000029136 -0.000098527 7 6 0.000999839 0.000046270 0.000314589 8 1 0.000111458 -0.000014180 0.000113876 9 6 0.000999804 -0.000043389 0.000314582 10 1 0.000111392 0.000014465 0.000113943 11 6 0.000347109 -0.000038312 -0.000361380 12 1 0.000005831 0.000017766 -0.000128648 13 1 0.000036615 -0.000003001 -0.000019772 14 6 0.000346337 0.000039808 -0.000361734 15 1 0.000036531 0.000003138 -0.000019803 16 1 0.000005841 -0.000017661 -0.000128744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283493 RMS 0.000359639 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034703563 at pt 17 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 7.48312 # 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 -2.045907 0.660326 -0.361451 2 1 0 -2.533176 1.253584 0.424036 3 1 0 -1.553791 1.254207 -1.143656 4 6 0 -2.044116 -0.666306 -0.360766 5 1 0 -1.550385 -1.259666 -1.142350 6 1 0 -2.529789 -1.260065 0.425331 7 6 0 1.440276 0.726891 -0.223707 8 1 0 2.123890 1.186651 -0.960558 9 6 0 1.442578 -0.722318 -0.224169 10 1 0 2.127603 -1.179434 -0.961354 11 6 0 0.702029 1.504885 0.572329 12 1 0 -0.000888 1.106960 1.316328 13 1 0 0.751834 2.600268 0.520915 14 6 0 0.706858 -1.503160 0.571418 15 1 0 0.760138 -2.598346 0.519302 16 1 0 0.002732 -1.107945 1.315719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098351 0.000000 3 H 1.098506 1.848473 0.000000 4 C 1.326634 2.130980 2.131128 0.000000 5 H 2.131130 3.120235 2.513875 1.098508 0.000000 6 H 2.130979 2.513652 3.120233 1.098351 1.848474 7 C 3.489539 4.060210 3.176288 3.755100 3.705991 8 H 4.245369 4.858997 3.682856 4.600595 4.417897 9 C 3.755008 4.486756 3.705447 3.489819 3.176417 10 H 4.600303 5.437071 4.416843 4.245850 3.683312 11 C 3.022644 3.248338 2.845377 3.622990 3.956796 12 H 2.682634 2.688897 2.912852 3.183064 3.747927 13 H 3.517001 3.551652 3.146201 4.389214 4.792259 14 C 3.623346 4.256663 3.956651 3.022772 2.844545 15 H 4.389597 5.068763 4.791853 3.517263 3.145102 16 H 3.183803 3.578092 3.748472 2.682393 2.911579 6 7 8 9 10 6 H 0.000000 7 C 4.486721 0.000000 8 H 5.437263 1.105285 0.000000 9 C 4.060877 1.449211 2.156529 0.000000 10 H 4.860112 2.156529 2.366088 1.105285 0.000000 11 C 4.255726 1.335649 2.114877 2.478559 3.404411 12 H 3.576593 2.143156 3.115324 2.793382 3.865994 13 H 5.067578 2.130247 2.464876 3.474457 4.286725 14 C 3.249049 2.478559 3.404411 1.335649 2.114877 15 H 3.552949 3.474457 4.286724 2.130247 2.464876 16 H 2.688790 2.793383 3.865995 2.143157 3.115325 11 12 13 14 15 11 C 0.000000 12 H 1.098167 0.000000 13 H 1.097719 1.851821 0.000000 14 C 3.008049 2.805089 4.103985 0.000000 15 H 4.103985 3.865708 5.198620 1.097719 0.000000 16 H 2.805089 2.214908 3.865709 1.098168 1.851821 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1435137 2.3922744 1.7146098 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3737919756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000445 -0.000001 -0.000094 Rot= 1.000000 0.000000 0.000261 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781234994797E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-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 -0.001213883 0.000065280 0.000086096 2 1 -0.000148933 -0.000037845 -0.000117648 3 1 -0.000056273 -0.000038380 0.000132494 4 6 -0.001213332 -0.000069262 0.000086493 5 1 -0.000056349 0.000038326 0.000132548 6 1 -0.000149001 0.000037229 -0.000117585 7 6 0.000959108 0.000050147 0.000313278 8 1 0.000104521 -0.000014861 0.000115895 9 6 0.000959005 -0.000047395 0.000313213 10 1 0.000104442 0.000015108 0.000115921 11 6 0.000315838 -0.000044432 -0.000377640 12 1 0.000007199 0.000017851 -0.000131123 13 1 0.000032731 -0.000003218 -0.000021396 14 6 0.000315075 0.000045837 -0.000377942 15 1 0.000032639 0.000003341 -0.000021434 16 1 0.000007213 -0.000017725 -0.000131169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213883 RMS 0.000344765 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042672299 at pt 17 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 7.73259 # 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 -2.062758 0.660277 -0.360119 2 1 0 -2.565798 1.253509 0.415433 3 1 0 -1.554857 1.254169 -1.132257 4 6 0 -2.060962 -0.666312 -0.359429 5 1 0 -1.551441 -1.259632 -1.130942 6 1 0 -2.562401 -1.260096 0.416737 7 6 0 1.453999 0.726922 -0.219614 8 1 0 2.147278 1.186580 -0.947468 9 6 0 1.456297 -0.722308 -0.220077 10 1 0 2.150985 -1.179300 -0.948267 11 6 0 0.706083 1.505049 0.567152 12 1 0 -0.007035 1.107283 1.301522 13 1 0 0.757311 2.600421 0.516865 14 6 0 0.710903 -1.503306 0.566238 15 1 0 0.765600 -2.598478 0.515246 16 1 0 -0.003421 -1.108274 1.300912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098387 0.000000 3 H 1.098576 1.848607 0.000000 4 C 1.326590 2.130958 2.131116 0.000000 5 H 2.131118 3.120268 2.513804 1.098577 0.000000 6 H 2.130957 2.513607 3.120266 1.098387 1.848608 7 C 3.520193 4.103577 3.188121 3.783596 3.716125 8 H 4.283267 4.906635 3.707360 4.635545 4.438259 9 C 3.783503 4.526033 3.715586 3.520463 3.188241 10 H 4.635255 5.479624 4.437216 4.283734 3.707800 11 C 3.039729 3.285042 2.839504 3.637293 3.952645 12 H 2.680833 2.711791 2.888012 3.181669 3.728855 13 H 3.533560 3.587132 3.142947 4.402510 4.790158 14 C 3.637640 4.284804 3.952496 3.039845 2.838662 15 H 4.402880 5.093720 4.789747 3.533805 3.141835 16 H 3.182400 3.595535 3.729398 2.680586 2.886727 6 7 8 9 10 6 H 0.000000 7 C 4.525996 0.000000 8 H 5.479813 1.105302 0.000000 9 C 4.104226 1.449232 2.156480 0.000000 10 H 4.907725 2.156480 2.365882 1.105302 0.000000 11 C 4.283881 1.335612 2.114838 2.478643 3.404403 12 H 3.594054 2.143163 3.115334 2.793566 3.866143 13 H 5.092553 2.130205 2.464797 3.474507 4.286633 14 C 3.285730 2.478643 3.404403 1.335612 2.114838 15 H 3.588392 3.474507 4.286633 2.130205 2.464798 16 H 2.711677 2.793567 3.866144 2.143164 3.115335 11 12 13 14 15 11 C 0.000000 12 H 1.098205 0.000000 13 H 1.097722 1.851856 0.000000 14 C 3.008359 2.805576 4.104286 0.000000 15 H 4.104286 3.866246 5.198906 1.097722 0.000000 16 H 2.805576 2.215560 3.866246 1.098206 1.851856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1564373 2.3598821 1.6955972 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1974344494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000444 -0.000001 -0.000094 Rot= 1.000000 0.000000 0.000275 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779309057026E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.52D-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 -0.001149220 0.000082853 0.000101656 2 1 -0.000136913 -0.000047964 -0.000140923 3 1 -0.000057354 -0.000048521 0.000158192 4 6 -0.001148555 -0.000086630 0.000102009 5 1 -0.000057456 0.000048513 0.000158231 6 1 -0.000137009 0.000047333 -0.000140867 7 6 0.000919520 0.000053643 0.000311461 8 1 0.000097738 -0.000015437 0.000117382 9 6 0.000919335 -0.000051008 0.000311321 10 1 0.000097655 0.000015643 0.000117360 11 6 0.000288521 -0.000049885 -0.000392071 12 1 0.000008744 0.000017819 -0.000132825 13 1 0.000029273 -0.000003400 -0.000022887 14 6 0.000287795 0.000051201 -0.000392294 15 1 0.000029175 0.000003510 -0.000022931 16 1 0.000008752 -0.000017670 -0.000132814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149220 RMS 0.000331442 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 = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052658174 at pt 17 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 7.98206 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079198 0.660230 -0.358534 2 1 0 -2.599689 1.253441 0.405494 3 1 0 -1.553835 1.254126 -1.119016 4 6 0 -2.077396 -0.666320 -0.357840 5 1 0 -1.550409 -1.259583 -1.117694 6 1 0 -2.596279 -1.260142 0.406806 7 6 0 1.467595 0.726952 -0.215461 8 1 0 2.170584 1.186518 -0.934022 9 6 0 1.469888 -0.722298 -0.215927 10 1 0 2.174280 -1.179176 -0.934829 11 6 0 0.709845 1.505194 0.561665 12 1 0 -0.013419 1.107572 1.286182 13 1 0 0.762374 2.600557 0.512464 14 6 0 0.714657 -1.503435 0.560748 15 1 0 0.770647 -2.598594 0.510838 16 1 0 -0.009806 -1.108570 1.285576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098430 0.000000 3 H 1.098660 1.848768 0.000000 4 C 1.326552 2.130951 2.131107 0.000000 5 H 2.131109 3.120318 2.513712 1.098661 0.000000 6 H 2.130950 2.513586 3.120315 1.098430 1.848769 7 C 3.550305 4.147961 3.197400 3.811620 3.724070 8 H 4.320742 4.955228 3.729623 4.670153 4.456785 9 C 3.811527 4.566308 3.723537 3.550563 3.197507 10 H 4.669862 5.523121 4.455752 4.321190 3.730042 11 C 3.056058 3.322768 2.830543 3.650983 3.946263 12 H 2.678180 2.735997 2.859954 3.179544 3.707342 13 H 3.549371 3.623483 3.136786 4.415224 4.786132 14 C 3.651322 4.313857 3.946113 3.056162 2.829692 15 H 4.415581 5.119417 4.785717 3.549596 3.135660 16 H 3.180273 3.614019 3.707886 2.677934 2.858665 6 7 8 9 10 6 H 0.000000 7 C 4.566271 0.000000 8 H 5.523309 1.105317 0.000000 9 C 4.148589 1.449252 2.156436 0.000000 10 H 4.956286 2.156436 2.365697 1.105317 0.000000 11 C 4.312948 1.335579 2.114803 2.478717 3.404395 12 H 3.612553 2.143177 3.115350 2.793735 3.866281 13 H 5.118272 2.130166 2.464728 3.474550 4.286550 14 C 3.323430 2.478717 3.404395 1.335579 2.114803 15 H 3.624702 3.474550 4.286550 2.130166 2.464728 16 H 2.735882 2.793737 3.866283 2.143178 3.115351 11 12 13 14 15 11 C 0.000000 12 H 1.098243 0.000000 13 H 1.097724 1.851890 0.000000 14 C 3.008633 2.806013 4.104553 0.000000 15 H 4.104553 3.866728 5.199157 1.097724 0.000000 16 H 2.806013 2.216145 3.866728 1.098244 1.851890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1701894 2.3289499 1.6772058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0305573586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000440 -0.000001 -0.000093 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777438877357E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-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 -0.001089651 0.000104246 0.000115481 2 1 -0.000121802 -0.000060295 -0.000168560 3 1 -0.000062479 -0.000060893 0.000187882 4 6 -0.001088896 -0.000107834 0.000115776 5 1 -0.000062618 0.000060920 0.000187896 6 1 -0.000121935 0.000059659 -0.000168520 7 6 0.000881023 0.000056540 0.000308796 8 1 0.000091208 -0.000015842 0.000118094 9 6 0.000880774 -0.000054011 0.000308578 10 1 0.000091124 0.000016008 0.000118013 11 6 0.000265409 -0.000054455 -0.000404017 12 1 0.000010370 0.000017597 -0.000133416 13 1 0.000026236 -0.000003531 -0.000024236 14 6 0.000264730 0.000055686 -0.000404147 15 1 0.000026133 0.000003628 -0.000024286 16 1 0.000010373 -0.000017423 -0.000133336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089651 RMS 0.000319753 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 = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064836549 at pt 12 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 8.23152 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095216 0.660187 -0.356719 2 1 0 -2.634842 1.253383 0.393998 3 1 0 -1.550704 1.254074 -1.103764 4 6 0 -2.093408 -0.666329 -0.356022 5 1 0 -1.547267 -1.259516 -1.102436 6 1 0 -2.631420 -1.260204 0.395316 7 6 0 1.481013 0.726980 -0.211271 8 1 0 2.193668 1.186466 -0.920318 9 6 0 1.483299 -0.722288 -0.211741 10 1 0 2.197347 -1.179064 -0.921138 11 6 0 0.713352 1.505322 0.555914 12 1 0 -0.019912 1.107827 1.270438 13 1 0 0.767051 2.600676 0.507743 14 6 0 0.718157 -1.503546 0.554996 15 1 0 0.775306 -2.598694 0.506108 16 1 0 -0.016295 -1.108830 1.269843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098478 0.000000 3 H 1.098759 1.848958 0.000000 4 C 1.326518 2.130957 2.131101 0.000000 5 H 2.131103 3.120384 2.513593 1.098760 0.000000 6 H 2.130956 2.513590 3.120382 1.098478 1.848959 7 C 3.579808 4.193294 3.204010 3.839108 3.729722 8 H 4.357652 5.004639 3.749472 4.704285 4.473320 9 C 3.839014 4.607525 3.729194 3.580053 3.204105 10 H 4.703988 5.567444 4.472293 4.358076 3.749864 11 C 3.071678 3.361562 2.818440 3.664096 3.937621 12 H 2.674866 2.761738 2.828700 3.176852 3.683431 13 H 3.564459 3.660740 3.127664 4.427374 4.780150 14 C 3.664428 4.343867 3.937472 3.071772 2.817584 15 H 4.427716 5.145889 4.779731 3.564662 3.126525 16 H 3.177584 3.633724 3.683984 2.674629 2.827418 6 7 8 9 10 6 H 0.000000 7 C 4.607489 0.000000 8 H 5.567635 1.105329 0.000000 9 C 4.193898 1.449271 2.156397 0.000000 10 H 5.005659 2.156397 2.365533 1.105329 0.000000 11 C 4.342975 1.335549 2.114773 2.478783 3.404387 12 H 3.632270 2.143194 3.115370 2.793890 3.866408 13 H 5.144769 2.130131 2.464667 3.474588 4.286476 14 C 3.362198 2.478783 3.404387 1.335549 2.114773 15 H 3.661913 3.474588 4.286476 2.130131 2.464667 16 H 2.761628 2.793891 3.866410 2.143195 3.115371 11 12 13 14 15 11 C 0.000000 12 H 1.098282 0.000000 13 H 1.097727 1.851922 0.000000 14 C 3.008873 2.806398 4.104786 0.000000 15 H 4.104786 3.867152 5.199377 1.097727 0.000000 16 H 2.806398 2.216660 3.867152 1.098283 1.851922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1847156 2.2994308 1.6594367 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8731247789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000435 -0.000001 -0.000092 Rot= 1.000000 0.000000 0.000302 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775616671013E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-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 -0.001035580 0.000129443 0.000127022 2 1 -0.000102830 -0.000074845 -0.000200159 3 1 -0.000072504 -0.000075468 0.000220977 4 6 -0.001034772 -0.000132845 0.000127245 5 1 -0.000072688 0.000075514 0.000220952 6 1 -0.000103010 0.000074208 -0.000200146 7 6 0.000843567 0.000058566 0.000304824 8 1 0.000085044 -0.000016006 0.000117714 9 6 0.000843244 -0.000056130 0.000304509 10 1 0.000084962 0.000016131 0.000117563 11 6 0.000247003 -0.000057861 -0.000412428 12 1 0.000011984 0.000017099 -0.000132477 13 1 0.000023651 -0.000003591 -0.000025397 14 6 0.000246404 0.000059008 -0.000412432 15 1 0.000023546 0.000003677 -0.000025453 16 1 0.000011980 -0.000016900 -0.000132312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035580 RMS 0.000309790 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 = 0.000000172 at pt 15 Maximum DWI gradient std dev = 0.079710240 at pt 143 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 8.48099 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110823 0.660146 -0.354714 2 1 0 -2.671186 1.253334 0.380741 3 1 0 -1.545568 1.254012 -1.086378 4 6 0 -2.109009 -0.666340 -0.354016 5 1 0 -1.542122 -1.259428 -1.085050 6 1 0 -2.667751 -1.260283 0.382062 7 6 0 1.494203 0.727009 -0.207073 8 1 0 2.216380 1.186424 -0.906481 9 6 0 1.496481 -0.722279 -0.207548 10 1 0 2.220036 -1.178963 -0.907321 11 6 0 0.716664 1.505433 0.549965 12 1 0 -0.026344 1.108046 1.254471 13 1 0 0.771390 2.600780 0.502748 14 6 0 0.721462 -1.503641 0.549048 15 1 0 0.779624 -2.598778 0.501105 16 1 0 -0.022715 -1.109054 1.253894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098532 0.000000 3 H 1.098873 1.849177 0.000000 4 C 1.326488 2.130976 2.131096 0.000000 5 H 2.131098 3.120465 2.513443 1.098875 0.000000 6 H 2.130975 2.513620 3.120463 1.098531 1.849178 7 C 3.608667 4.239458 3.207977 3.866025 3.733101 8 H 4.393871 5.054673 3.766854 4.737821 4.487808 9 C 3.865928 4.649578 3.732576 3.608897 3.208060 10 H 4.737514 5.612416 4.486780 4.394264 3.767213 11 C 3.086686 3.401428 2.803306 3.676711 3.926811 12 H 2.671168 2.789211 2.794444 3.173825 3.657304 13 H 3.578890 3.698895 3.115670 4.439010 4.772279 14 C 3.677037 4.374848 3.926664 3.086773 2.802451 15 H 4.439336 5.173137 4.771856 3.579072 3.114523 16 H 3.174568 3.654814 3.657873 2.670954 2.793183 6 7 8 9 10 6 H 0.000000 7 C 4.649545 0.000000 8 H 5.612616 1.105339 0.000000 9 C 4.240037 1.449289 2.156364 0.000000 10 H 5.055649 2.156364 2.365389 1.105339 0.000000 11 C 4.373973 1.335522 2.114746 2.478839 3.404378 12 H 3.653370 2.143213 3.115392 2.794026 3.866519 13 H 5.172046 2.130099 2.464615 3.474622 4.286411 14 C 3.402040 2.478839 3.404378 1.335522 2.114746 15 H 3.700019 3.474622 4.286411 2.130099 2.464615 16 H 2.789118 2.794028 3.866521 2.143214 3.115392 11 12 13 14 15 11 C 0.000000 12 H 1.098319 0.000000 13 H 1.097729 1.851951 0.000000 14 C 3.009078 2.806731 4.104985 0.000000 15 H 4.104985 3.867517 5.199565 1.097729 0.000000 16 H 2.806731 2.217102 3.867517 1.098320 1.851950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1999197 2.2712280 1.6422698 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7246654542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000428 -0.000001 -0.000091 Rot= 1.000000 -0.000001 0.000313 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773836167168E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-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 -0.000987637 0.000157755 0.000135476 2 1 -0.000079513 -0.000091253 -0.000234436 3 1 -0.000088014 -0.000091818 0.000255932 4 6 -0.000986819 -0.000160993 0.000135608 5 1 -0.000088247 0.000091858 0.000255848 6 1 -0.000079747 0.000090641 -0.000234469 7 6 0.000807037 0.000059435 0.000298963 8 1 0.000079344 -0.000015855 0.000115899 9 6 0.000806637 -0.000057071 0.000298527 10 1 0.000079276 0.000015936 0.000115663 11 6 0.000234047 -0.000059809 -0.000415840 12 1 0.000013524 0.000016255 -0.000129558 13 1 0.000021579 -0.000003566 -0.000026288 14 6 0.000233556 0.000060870 -0.000415682 15 1 0.000021476 0.000003642 -0.000026349 16 1 0.000013500 -0.000016027 -0.000129294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987637 RMS 0.000301576 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 = 0.000000214 at pt 45 Maximum DWI gradient std dev = 0.097833938 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 8.73045 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126072 0.660107 -0.352574 2 1 0 -2.708567 1.253294 0.365564 3 1 0 -1.538693 1.253936 -1.066826 4 6 0 -2.124253 -0.666352 -0.351878 5 1 0 -1.535241 -1.259318 -1.065503 6 1 0 -2.705123 -1.260378 0.366883 7 6 0 1.507129 0.727036 -0.202900 8 1 0 2.238571 1.186391 -0.892665 9 6 0 1.509397 -0.722270 -0.203383 10 1 0 2.242195 -1.178873 -0.893534 11 6 0 0.719865 1.505527 0.543905 12 1 0 -0.032506 1.108227 1.238508 13 1 0 0.775462 2.600868 0.497545 14 6 0 0.724660 -1.503718 0.542992 15 1 0 0.783676 -2.598848 0.495893 16 1 0 -0.028857 -1.109238 1.237961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098587 0.000000 3 H 1.099000 1.849418 0.000000 4 C 1.326460 2.131006 2.131088 0.000000 5 H 2.131090 3.120556 2.513257 1.099002 0.000000 6 H 2.131005 2.513675 3.120554 1.098587 1.849419 7 C 3.636898 4.286280 3.209521 3.892385 3.734394 8 H 4.429309 5.105075 3.781880 4.770675 4.500335 9 C 3.892282 4.692310 3.733869 3.637113 3.209594 10 H 4.770351 5.657810 4.499301 4.429666 3.782204 11 C 3.101252 3.442321 2.785469 3.688969 3.914085 12 H 2.667465 2.818577 2.757607 3.170782 3.629317 13 H 3.592791 3.737891 3.101096 4.450235 4.762720 14 C 3.689289 4.406773 3.913941 3.101335 2.784626 15 H 4.450541 5.201129 4.762293 3.592953 3.099947 16 H 3.171545 3.677429 3.629909 2.667287 2.756385 6 7 8 9 10 6 H 0.000000 7 C 4.692285 0.000000 8 H 5.658025 1.105346 0.000000 9 C 4.286834 1.449308 2.156337 0.000000 10 H 5.106001 2.156337 2.365267 1.105346 0.000000 11 C 4.405918 1.335496 2.114721 2.478886 3.404368 12 H 3.675990 2.143231 3.115413 2.794142 3.866613 13 H 5.200073 2.130071 2.464572 3.474651 4.286356 14 C 3.442911 2.478886 3.404368 1.335496 2.114721 15 H 3.738965 3.474652 4.286356 2.130072 2.464572 16 H 2.818514 2.794143 3.866614 2.143232 3.115413 11 12 13 14 15 11 C 0.000000 12 H 1.098355 0.000000 13 H 1.097730 1.851976 0.000000 14 C 3.009248 2.807009 4.105151 0.000000 15 H 4.105152 3.867820 5.199722 1.097730 0.000000 16 H 2.807008 2.217468 3.867820 1.098355 1.851975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2156548 2.2441759 1.6256529 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5840855700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000421 -0.000001 -0.000089 Rot= 1.000000 -0.000001 0.000321 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772093663774E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-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 -0.000946590 0.000187615 0.000139836 2 1 -0.000051940 -0.000108657 -0.000269011 3 1 -0.000108989 -0.000108985 0.000290051 4 6 -0.000945816 -0.000190704 0.000139861 5 1 -0.000109267 0.000108984 0.000289890 6 1 -0.000052229 0.000108099 -0.000269106 7 6 0.000771287 0.000058886 0.000290580 8 1 0.000074180 -0.000015331 0.000112322 9 6 0.000770805 -0.000056581 0.000290003 10 1 0.000074123 0.000015372 0.000111989 11 6 0.000227404 -0.000060047 -0.000412485 12 1 0.000014960 0.000015013 -0.000124271 13 1 0.000020100 -0.000003448 -0.000026782 14 6 0.000227052 0.000061030 -0.000412128 15 1 0.000019995 0.000003515 -0.000026853 16 1 0.000014924 -0.000014762 -0.000123897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946590 RMS 0.000294962 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 = 0.000000274 at pt 47 Maximum DWI gradient std dev = 0.119146732 at pt 48 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 8.97992 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141063 0.660070 -0.350375 2 1 0 -2.746752 1.253264 0.348389 3 1 0 -1.530533 1.253845 -1.045201 4 6 0 -2.139242 -0.666364 -0.349682 5 1 0 -1.527078 -1.259186 -1.043888 6 1 0 -2.743302 -1.260488 0.349700 7 6 0 1.519778 0.727063 -0.198785 8 1 0 2.260106 1.186367 -0.879044 9 6 0 1.522034 -0.722261 -0.199278 10 1 0 2.263690 -1.178796 -0.879953 11 6 0 0.723073 1.505602 0.537842 12 1 0 -0.038156 1.108368 1.222816 13 1 0 0.779371 2.600940 0.492220 14 6 0 0.727866 -1.503778 0.536937 15 1 0 0.787563 -2.598903 0.490558 16 1 0 -0.034477 -1.109381 1.222311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098640 0.000000 3 H 1.099136 1.849671 0.000000 4 C 1.326435 2.131042 2.131074 0.000000 5 H 2.131075 3.120648 2.513034 1.099138 0.000000 6 H 2.131043 2.513755 3.120646 1.098640 1.849673 7 C 3.664590 4.333539 3.209098 3.918269 3.733994 8 H 4.463940 5.155550 3.794878 4.802821 4.511171 9 C 3.918156 4.735522 3.733463 3.664790 3.209165 10 H 4.802471 5.703356 4.510119 4.464256 3.795162 11 C 3.115626 3.484143 2.765528 3.701079 3.899885 12 H 2.664229 2.849931 2.718870 3.168120 3.600020 13 H 3.606366 3.777627 3.084474 4.461208 4.751832 14 C 3.701393 4.439572 3.899745 3.115713 2.764707 15 H 4.461494 5.229798 4.751399 3.606508 3.083331 16 H 3.168912 3.701657 3.600644 2.664107 2.717712 6 7 8 9 10 6 H 0.000000 7 C 4.735509 0.000000 8 H 5.703596 1.105350 0.000000 9 C 4.334069 1.449326 2.156315 0.000000 10 H 5.156422 2.156315 2.365166 1.105349 0.000000 11 C 4.438740 1.335471 2.114698 2.478923 3.404356 12 H 3.700220 2.143245 3.115430 2.794234 3.866685 13 H 5.228782 2.130048 2.464540 3.474677 4.286311 14 C 3.484717 2.478924 3.404356 1.335471 2.114697 15 H 3.778651 3.474678 4.286311 2.130048 2.464540 16 H 2.849915 2.794235 3.866686 2.143245 3.115430 11 12 13 14 15 11 C 0.000000 12 H 1.098387 0.000000 13 H 1.097732 1.851996 0.000000 14 C 3.009384 2.807227 4.105284 0.000000 15 H 4.105284 3.868058 5.199850 1.097731 0.000000 16 H 2.807226 2.217753 3.868057 1.098386 1.851995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2317193 2.2180268 1.6094944 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4495207023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000414 -0.000001 -0.000087 Rot= 1.000000 -0.000001 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770389106111E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-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 -0.000913154 0.000216455 0.000139017 2 1 -0.000021124 -0.000125629 -0.000300387 3 1 -0.000134400 -0.000125418 0.000319569 4 6 -0.000912479 -0.000219417 0.000138925 5 1 -0.000134713 0.000125340 0.000319318 6 1 -0.000021459 0.000125157 -0.000300563 7 6 0.000736152 0.000056766 0.000279095 8 1 0.000069540 -0.000014413 0.000106757 9 6 0.000735594 -0.000054497 0.000278365 10 1 0.000069515 0.000014411 0.000106320 11 6 0.000227811 -0.000058467 -0.000400561 12 1 0.000016349 0.000013388 -0.000116407 13 1 0.000019288 -0.000003239 -0.000026732 14 6 0.000227609 0.000059373 -0.000399988 15 1 0.000019193 0.000003300 -0.000026804 16 1 0.000016278 -0.000013111 -0.000115922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913154 RMS 0.000289514 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 = 0.000000358 at pt 15 Maximum DWI gradient std dev = 0.138635892 at pt 140 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 9.22940 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155949 0.660034 -0.348207 2 1 0 -2.785434 1.253240 0.329260 3 1 0 -1.521719 1.253741 -1.021751 4 6 0 -2.154127 -0.666376 -0.347522 5 1 0 -1.518267 -1.259035 -1.020455 6 1 0 -2.781982 -1.260610 0.330557 7 6 0 1.532160 0.727090 -0.194763 8 1 0 2.280878 1.186354 -0.865806 9 6 0 1.534403 -0.722253 -0.195267 10 1 0 2.284414 -1.178731 -0.866766 11 6 0 0.726431 1.505661 0.531903 12 1 0 -0.043030 1.108468 1.207685 13 1 0 0.783255 2.600996 0.486880 14 6 0 0.731225 -1.503819 0.531009 15 1 0 0.791425 -2.598942 0.485209 16 1 0 -0.039312 -1.109480 1.207234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098684 0.000000 3 H 1.099271 1.849920 0.000000 4 C 1.326411 2.131081 2.131050 0.000000 5 H 2.131051 3.120732 2.512779 1.099273 0.000000 6 H 2.131081 2.513852 3.120731 1.098684 1.849922 7 C 3.691909 4.380988 3.207405 3.943831 3.732501 8 H 4.497816 5.205782 3.806389 4.834304 4.520768 9 C 3.943704 4.778984 3.731958 3.692094 3.207470 10 H 4.833920 5.748766 4.519689 4.498085 3.806633 11 C 3.130142 3.526751 2.744354 3.713320 3.884845 12 H 2.662014 2.883291 2.679181 3.166303 3.570154 13 H 3.619893 3.817961 3.066589 4.472154 4.740137 14 C 3.713631 4.473138 3.884708 3.130238 2.743570 15 H 4.472417 5.259044 4.739698 3.620019 3.065461 16 H 3.167132 3.727528 3.570814 2.661964 2.678110 6 7 8 9 10 6 H 0.000000 7 C 4.778989 0.000000 8 H 5.749040 1.105351 0.000000 9 C 4.381495 1.449345 2.156300 0.000000 10 H 5.206597 2.156299 2.365088 1.105350 0.000000 11 C 4.472332 1.335446 2.114676 2.478951 3.404342 12 H 3.726089 2.143253 3.115442 2.794300 3.866733 13 H 5.258075 2.130029 2.464518 3.474699 4.286278 14 C 3.527316 2.478951 3.404342 1.335446 2.114675 15 H 3.818939 3.474700 4.286277 2.130029 2.464518 16 H 2.883338 2.794300 3.866734 2.143253 3.115442 11 12 13 14 15 11 C 0.000000 12 H 1.098414 0.000000 13 H 1.097732 1.852012 0.000000 14 C 3.009484 2.807384 4.105382 0.000000 15 H 4.105383 3.868226 5.199945 1.097732 0.000000 16 H 2.807382 2.217950 3.868224 1.098414 1.852011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2478597 2.1924543 1.5936632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3183044673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000408 -0.000001 -0.000086 Rot= 1.000000 -0.000001 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768726645475E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-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 -0.000887629 0.000240957 0.000132119 2 1 0.000010802 -0.000140277 -0.000324404 3 1 -0.000161961 -0.000139140 0.000340257 4 6 -0.000887094 -0.000243817 0.000131912 5 1 -0.000162286 0.000138954 0.000339916 6 1 0.000010440 0.000139923 -0.000324671 7 6 0.000701473 0.000053044 0.000264094 8 1 0.000065395 -0.000013117 0.000099150 9 6 0.000700864 -0.000050820 0.000263237 10 1 0.000065396 0.000013086 0.000098632 11 6 0.000235483 -0.000055115 -0.000378725 12 1 0.000017731 0.000011450 -0.000106062 13 1 0.000019206 -0.000002957 -0.000025974 14 6 0.000235419 0.000055974 -0.000377943 15 1 0.000019122 0.000003017 -0.000026041 16 1 0.000017638 -0.000011160 -0.000105496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887629 RMS 0.000284485 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 = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158488260 at pt 93 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 9.47888 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170922 0.659997 -0.346174 2 1 0 -2.824250 1.253219 0.308365 3 1 0 -1.513016 1.253628 -0.996893 4 6 0 -2.169103 -0.666388 -0.345501 5 1 0 -1.509571 -1.258872 -0.995622 6 1 0 -2.820803 -1.260736 0.309640 7 6 0 1.544312 0.727116 -0.190867 8 1 0 2.300814 1.186350 -0.853140 9 6 0 1.546539 -0.722246 -0.191385 10 1 0 2.304296 -1.178679 -0.854158 11 6 0 0.730101 1.505700 0.526223 12 1 0 -0.046869 1.108522 1.193405 13 1 0 0.787279 2.601036 0.481654 14 6 0 0.734899 -1.503841 0.525343 15 1 0 0.795429 -2.598964 0.479974 16 1 0 -0.043106 -1.109530 1.193018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098713 0.000000 3 H 1.099397 1.850144 0.000000 4 C 1.326387 2.131115 2.131015 0.000000 5 H 2.131015 3.120795 2.512503 1.099398 0.000000 6 H 2.131116 2.513958 3.120795 1.098713 1.850146 7 C 3.719084 4.428358 3.205331 3.969285 3.730681 8 H 4.531058 5.255459 3.817131 4.865234 4.529729 9 C 3.969141 4.822449 3.730121 3.719257 3.205398 10 H 4.864808 5.793754 4.528616 4.531278 3.817333 11 C 3.145191 3.569961 2.723050 3.726024 3.869755 12 H 2.661406 2.918575 2.639706 3.165820 3.540606 13 H 3.633715 3.858729 3.048437 4.483352 4.728293 14 C 3.726330 4.507328 3.869620 3.145302 2.722313 15 H 4.483591 5.288747 4.727845 3.633828 3.047336 16 H 3.166693 3.754992 3.541308 2.661443 2.638744 6 7 8 9 10 6 H 0.000000 7 C 4.822478 0.000000 8 H 5.794070 1.105349 0.000000 9 C 4.428846 1.449364 2.156290 0.000000 10 H 5.256215 2.156290 2.365032 1.105348 0.000000 11 C 4.506550 1.335421 2.114655 2.478967 3.404326 12 H 3.753549 2.143253 3.115448 2.794335 3.866753 13 H 5.287828 2.130014 2.464508 3.474718 4.286255 14 C 3.570524 2.478967 3.404326 1.335421 2.114654 15 H 3.859663 3.474718 4.286255 2.130014 2.464508 16 H 2.918701 2.794334 3.866754 2.143253 3.115447 11 12 13 14 15 11 C 0.000000 12 H 1.098437 0.000000 13 H 1.097732 1.852023 0.000000 14 C 3.009545 2.807474 4.105444 0.000000 15 H 4.105444 3.868320 5.200007 1.097732 0.000000 16 H 2.807471 2.218056 3.868317 1.098436 1.852022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2637804 2.1670820 1.5780017 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1871451735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000405 -0.000001 -0.000085 Rot= 1.000000 -0.000001 0.000320 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767114003065E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-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 -0.000869389 0.000257635 0.000118831 2 1 0.000040637 -0.000150550 -0.000337155 3 1 -0.000188162 -0.000148133 0.000348497 4 6 -0.000869011 -0.000260422 0.000118516 5 1 -0.000188479 0.000147824 0.000348088 6 1 0.000040270 0.000150334 -0.000337506 7 6 0.000667198 0.000047869 0.000245549 8 1 0.000061684 -0.000011515 0.000089730 9 6 0.000666553 -0.000045698 0.000244593 10 1 0.000061699 0.000011466 0.000089152 11 6 0.000249585 -0.000050244 -0.000346770 12 1 0.000019134 0.000009347 -0.000093743 13 1 0.000019841 -0.000002631 -0.000024393 14 6 0.000249644 0.000051081 -0.000345806 15 1 0.000019762 0.000002693 -0.000024461 16 1 0.000019034 -0.000009056 -0.000093121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869389 RMS 0.000278934 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 = 0.000000476 at pt 13 Maximum DWI gradient std dev = 0.175698052 at pt 92 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 9.72835 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186186 0.659960 -0.344380 2 1 0 -2.862820 1.253197 0.286040 3 1 0 -1.505217 1.253513 -0.971184 4 6 0 -2.184372 -0.666401 -0.343721 5 1 0 -1.501783 -1.258709 -0.969942 6 1 0 -2.859380 -1.260861 0.287289 7 6 0 1.556278 0.727143 -0.187130 8 1 0 2.319872 1.186357 -0.841219 9 6 0 1.558489 -0.722239 -0.187664 10 1 0 2.323295 -1.178640 -0.842306 11 6 0 0.734244 1.505719 0.520939 12 1 0 -0.049447 1.108529 1.180235 13 1 0 0.791622 2.601058 0.476690 14 6 0 0.739047 -1.503842 0.520076 15 1 0 0.799751 -2.598967 0.475001 16 1 0 -0.045633 -1.109530 1.179921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098723 0.000000 3 H 1.099502 1.850323 0.000000 4 C 1.326363 2.131137 2.130969 0.000000 5 H 2.130969 3.120831 2.512225 1.099504 0.000000 6 H 2.131138 2.514060 3.120831 1.098723 1.850326 7 C 3.746368 4.475382 3.203835 3.994864 3.729362 8 H 4.563825 5.304289 3.827886 4.895756 4.538719 9 C 3.994700 4.865667 3.728780 3.746529 3.203908 10 H 4.895283 5.838046 4.537563 4.563993 3.828044 11 C 3.161170 3.613559 2.702818 3.739526 3.855465 12 H 2.662953 2.955601 2.601709 3.167131 3.512315 13 H 3.648199 3.899747 3.031120 4.495097 4.717017 14 C 3.739827 4.541969 3.855331 3.161302 2.702140 15 H 4.495310 5.318768 4.716559 3.648302 3.030051 16 H 3.168053 3.783919 3.513063 2.663091 2.600873 6 7 8 9 10 6 H 0.000000 7 C 4.865724 0.000000 8 H 5.838413 1.105345 0.000000 9 C 4.475854 1.449384 2.156288 0.000000 10 H 5.304985 2.156288 2.365000 1.105344 0.000000 11 C 4.541221 1.335396 2.114636 2.478971 3.404307 12 H 3.782470 2.143244 3.115447 2.794337 3.866746 13 H 5.317904 2.130003 2.464510 3.474730 4.286244 14 C 3.614126 2.478971 3.404307 1.335396 2.114635 15 H 3.900641 3.474731 4.286243 2.130004 2.464510 16 H 2.955819 2.794336 3.866746 2.143243 3.115445 11 12 13 14 15 11 C 0.000000 12 H 1.098455 0.000000 13 H 1.097732 1.852030 0.000000 14 C 3.009565 2.807493 4.105465 0.000000 15 H 4.105466 3.868335 5.200031 1.097732 0.000000 16 H 2.807489 2.218063 3.868332 1.098454 1.852028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2791662 2.1415447 1.5623537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0525839601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000403 -0.000001 -0.000084 Rot= 1.000000 -0.000001 0.000308 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765560282175E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-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 -0.000856455 0.000263940 0.000099849 2 1 0.000064817 -0.000154849 -0.000336406 3 1 -0.000209048 -0.000151016 0.000342757 4 6 -0.000856203 -0.000266678 0.000099468 5 1 -0.000209338 0.000150596 0.000342318 6 1 0.000064471 0.000154766 -0.000336819 7 6 0.000633397 0.000041565 0.000223985 8 1 0.000058333 -0.000009721 0.000078998 9 6 0.000632730 -0.000039455 0.000222957 10 1 0.000058364 0.000009663 0.000078381 11 6 0.000267922 -0.000044279 -0.000306255 12 1 0.000020516 0.000007266 -0.000080305 13 1 0.000021051 -0.000002288 -0.000022014 14 6 0.000268057 0.000045118 -0.000305175 15 1 0.000020978 0.000002354 -0.000022080 16 1 0.000020408 -0.000006981 -0.000079658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856455 RMS 0.000272032 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 = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188487810 at pt 138 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 9.97781 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201903 0.659922 -0.342916 2 1 0 -2.900786 1.253167 0.262719 3 1 0 -1.498993 1.253404 -0.945228 4 6 0 -2.200095 -0.666414 -0.342273 5 1 0 -1.495570 -1.258558 -0.944018 6 1 0 -2.897357 -1.260976 0.263939 7 6 0 1.568096 0.727169 -0.183584 8 1 0 2.338030 1.186376 -0.830195 9 6 0 1.570291 -0.722232 -0.184135 10 1 0 2.341390 -1.178615 -0.831357 11 6 0 0.738986 1.505717 0.516171 12 1 0 -0.050611 1.108487 1.168378 13 1 0 0.796442 2.601059 0.472134 14 6 0 0.743797 -1.503819 0.515326 15 1 0 0.804550 -2.598948 0.470436 16 1 0 -0.046741 -1.109478 1.168144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098714 0.000000 3 H 1.099583 1.850449 0.000000 4 C 1.326337 2.131144 2.130915 0.000000 5 H 2.130914 3.120835 2.511965 1.099584 0.000000 6 H 2.131145 2.514146 3.120835 1.098714 1.850451 7 C 3.773964 4.521811 3.203757 4.020760 3.729266 8 H 4.596258 5.352020 3.839332 4.926000 4.548313 9 C 4.020573 4.908402 3.728660 3.774113 3.203837 10 H 4.925475 5.881409 4.547111 4.596372 3.839446 11 C 3.178401 3.657317 2.684753 3.754101 3.842735 12 H 2.667073 2.994102 2.566347 3.170586 3.486119 13 H 3.663658 3.940833 3.015644 4.507645 4.706957 14 C 3.754398 4.576873 3.842603 3.178556 2.684139 15 H 4.507831 5.348968 4.706488 3.663751 3.014610 16 H 3.171561 3.814113 3.486916 2.667320 2.565649 6 7 8 9 10 6 H 0.000000 7 C 4.908489 0.000000 8 H 5.881831 1.105339 0.000000 9 C 4.522266 1.449403 2.156294 0.000000 10 H 5.352656 2.156294 2.364994 1.105339 0.000000 11 C 4.576156 1.335372 2.114621 2.478962 3.404286 12 H 3.812654 2.143226 3.115440 2.794306 3.866709 13 H 5.348159 2.129996 2.464525 3.474737 4.286244 14 C 3.657891 2.478962 3.404285 1.335372 2.114620 15 H 3.941690 3.474737 4.286243 2.129997 2.464526 16 H 2.994419 2.794305 3.866709 2.143225 3.115438 11 12 13 14 15 11 C 0.000000 12 H 1.098467 0.000000 13 H 1.097731 1.852032 0.000000 14 C 3.009540 2.807437 4.105443 0.000000 15 H 4.105443 3.868268 5.200014 1.097731 0.000000 16 H 2.807433 2.217969 3.868264 1.098465 1.852030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2937224 2.1155726 1.5466041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9117081295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000403 -0.000001 -0.000083 Rot= 1.000000 -0.000001 0.000291 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764072963493E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-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 -0.000845539 0.000259565 0.000077109 2 1 0.000080846 -0.000152812 -0.000322954 3 1 -0.000221762 -0.000147790 0.000324709 4 6 -0.000845334 -0.000262267 0.000076714 5 1 -0.000222024 0.000147299 0.000324288 6 1 0.000080537 0.000152831 -0.000323387 7 6 0.000600153 0.000034619 0.000200470 8 1 0.000055302 -0.000007875 0.000067704 9 6 0.000599478 -0.000032594 0.000199419 10 1 0.000055338 0.000007820 0.000067086 11 6 0.000287198 -0.000037755 -0.000260593 12 1 0.000021741 0.000005377 -0.000066795 13 1 0.000022570 -0.000001952 -0.000019029 14 6 0.000287357 0.000038619 -0.000259489 15 1 0.000022501 0.000002024 -0.000019093 16 1 0.000021637 -0.000005108 -0.000066160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845539 RMS 0.000263417 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 = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195608604 at pt 137 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 10.22725 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218157 0.659883 -0.341839 2 1 0 -2.937882 1.253127 0.238830 3 1 0 -1.494749 1.253309 -0.919537 4 6 0 -2.216353 -0.666427 -0.341212 5 1 0 -1.491336 -1.258427 -0.918356 6 1 0 -2.934462 -1.261078 0.240019 7 6 0 1.579782 0.727194 -0.180260 8 1 0 2.355282 1.186407 -0.820170 9 6 0 1.581960 -0.722225 -0.180829 10 1 0 2.358576 -1.178604 -0.821411 11 6 0 0.744395 1.505692 0.512000 12 1 0 -0.050308 1.108398 1.157948 13 1 0 0.801839 2.601039 0.468105 14 6 0 0.749212 -1.503772 0.511175 15 1 0 0.809926 -2.598907 0.466396 16 1 0 -0.046383 -1.109374 1.157796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098689 0.000000 3 H 1.099639 1.850526 0.000000 4 C 1.326312 2.131136 2.130858 0.000000 5 H 2.130858 3.120813 2.511738 1.099641 0.000000 6 H 2.131136 2.514207 3.120814 1.098689 1.850528 7 C 3.801970 4.567442 3.205630 4.047064 3.730850 8 H 4.628430 5.398473 3.851893 4.956031 4.558872 9 C 4.046855 4.950464 3.730222 3.802107 3.205714 10 H 4.955453 5.923672 4.557624 4.628488 3.851960 11 C 3.197053 3.701024 2.669599 3.769894 3.832070 12 H 2.673966 3.033777 2.534432 3.176356 3.462579 13 H 3.680281 3.981826 3.002705 4.521151 4.698552 14 C 3.770188 4.611868 3.831943 3.197231 2.669046 15 H 4.521310 5.379220 4.698074 3.680363 3.001705 16 H 3.177386 3.845345 3.463430 2.674323 2.533874 6 7 8 9 10 6 H 0.000000 7 C 4.950582 0.000000 8 H 5.924151 1.105333 0.000000 9 C 4.567881 1.449421 2.156307 0.000000 10 H 5.399045 2.156307 2.365013 1.105333 0.000000 11 C 4.611179 1.335348 2.114610 2.478939 3.404263 12 H 3.843872 2.143201 3.115429 2.794244 3.866647 13 H 5.378467 2.129992 2.464553 3.474735 4.286255 14 C 3.701605 2.478939 3.404262 1.335348 2.114609 15 H 3.982647 3.474736 4.286254 2.129993 2.464553 16 H 3.034194 2.794242 3.866647 2.143199 3.115427 11 12 13 14 15 11 C 0.000000 12 H 1.098473 0.000000 13 H 1.097730 1.852030 0.000000 14 C 3.009467 2.807308 4.105374 0.000000 15 H 4.105374 3.868120 5.199952 1.097730 0.000000 16 H 2.807303 2.217776 3.868116 1.098472 1.852028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3072275 2.0890599 1.5307093 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7628587881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000402 -0.000001 -0.000080 Rot= 1.000000 -0.000001 0.000271 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762655663312E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-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 -0.000832936 0.000247125 0.000053401 2 1 0.000088789 -0.000145818 -0.000300883 3 1 -0.000226138 -0.000140141 0.000299081 4 6 -0.000832681 -0.000249786 0.000053050 5 1 -0.000226378 0.000139628 0.000298721 6 1 0.000088519 0.000145891 -0.000301290 7 6 0.000567481 0.000027667 0.000176470 8 1 0.000052489 -0.000006123 0.000056695 9 6 0.000566807 -0.000025752 0.000175436 10 1 0.000052517 0.000006080 0.000056106 11 6 0.000304000 -0.000031272 -0.000214228 12 1 0.000022711 0.000003796 -0.000054167 13 1 0.000024063 -0.000001638 -0.000015785 14 6 0.000304144 0.000032176 -0.000213182 15 1 0.000023994 0.000001717 -0.000015851 16 1 0.000022620 -0.000003550 -0.000053573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832936 RMS 0.000253371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000434 at pt 11 Maximum DWI gradient std dev = 0.197072471 at pt 91 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 10.47668 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234934 0.659844 -0.341164 2 1 0 -2.973976 1.253076 0.214663 3 1 0 -1.492554 1.253229 -0.894393 4 6 0 -2.233133 -0.666441 -0.340551 5 1 0 -1.489146 -1.258317 -0.893238 6 1 0 -2.970563 -1.261164 0.215825 7 6 0 1.591327 0.727219 -0.177176 8 1 0 2.371636 1.186449 -0.811190 9 6 0 1.593488 -0.722218 -0.177764 10 1 0 2.374866 -1.178606 -0.812510 11 6 0 0.750462 1.505644 0.508458 12 1 0 -0.048593 1.108265 1.148964 13 1 0 0.807837 2.600997 0.464664 14 6 0 0.755285 -1.503701 0.507651 15 1 0 0.815903 -2.598842 0.462943 16 1 0 -0.044613 -1.109224 1.148896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098659 0.000000 3 H 1.099679 1.850572 0.000000 4 C 1.326286 2.131116 2.130805 0.000000 5 H 2.130804 3.120779 2.511548 1.099681 0.000000 6 H 2.131117 2.514243 3.120780 1.098659 1.850574 7 C 3.830366 4.612164 3.209581 4.073755 3.734222 8 H 4.660335 5.443564 3.865663 4.985840 4.570476 9 C 4.073525 4.991745 3.733578 3.830488 3.209663 10 H 4.985211 5.964753 4.569187 4.660335 3.865677 11 C 3.217114 3.744536 2.657598 3.786900 3.823621 12 H 2.683589 3.074371 2.506262 3.184408 3.441874 13 H 3.698092 4.022624 2.992543 4.535639 4.691943 14 C 3.787191 4.646832 3.823502 3.217311 2.657099 15 H 4.535772 5.409445 4.691459 3.698161 2.991569 16 H 3.185496 3.877425 3.442782 2.684051 2.505836 6 7 8 9 10 6 H 0.000000 7 C 4.991889 0.000000 8 H 5.965288 1.105327 0.000000 9 C 4.612584 1.449439 2.156329 0.000000 10 H 5.444070 2.156329 2.365058 1.105326 0.000000 11 C 4.646169 1.335325 2.114607 2.478903 3.404240 12 H 3.875933 2.143171 3.115417 2.794155 3.866564 13 H 5.408744 2.129990 2.464592 3.474726 4.286276 14 C 3.745120 2.478903 3.404238 1.335325 2.114606 15 H 4.023403 3.474726 4.286275 2.129991 2.464593 16 H 3.074880 2.794153 3.866563 2.143169 3.115414 11 12 13 14 15 11 C 0.000000 12 H 1.098474 0.000000 13 H 1.097729 1.852023 0.000000 14 C 3.009348 2.807110 4.105259 0.000000 15 H 4.105260 3.867897 5.199846 1.097729 0.000000 16 H 2.807105 2.217493 3.867892 1.098473 1.852020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3195740 2.0620752 1.5147005 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6059237048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000399 -0.000001 -0.000075 Rot= 1.000000 -0.000001 0.000249 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761307994168E-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-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 -0.000815890 0.000231375 0.000031442 2 1 0.000091547 -0.000136614 -0.000276046 3 1 -0.000224946 -0.000130874 0.000271847 4 6 -0.000815501 -0.000233973 0.000031180 5 1 -0.000225181 0.000130386 0.000271568 6 1 0.000091304 0.000136694 -0.000276389 7 6 0.000535262 0.000021319 0.000153360 8 1 0.000049745 -0.000004585 0.000046641 9 6 0.000534589 -0.000019533 0.000152362 10 1 0.000049756 0.000004558 0.000046096 11 6 0.000316037 -0.000025336 -0.000171074 12 1 0.000023398 0.000002553 -0.000043007 13 1 0.000025240 -0.000001358 -0.000012651 14 6 0.000316141 0.000026275 -0.000170141 15 1 0.000025170 0.000001441 -0.000012719 16 1 0.000023329 -0.000002331 -0.000042467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815890 RMS 0.000242624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194760745 at pt 91 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 10.72611 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252150 0.659805 -0.340866 2 1 0 -3.009083 1.253017 0.190308 3 1 0 -1.492205 1.253162 -0.869804 4 6 0 -2.250349 -0.666456 -0.340263 5 1 0 -1.488794 -1.258226 -0.868668 6 1 0 -3.005669 -1.261240 0.191449 7 6 0 1.602707 0.727244 -0.174344 8 1 0 2.387116 1.186502 -0.803246 9 6 0 1.604850 -0.722210 -0.174951 10 1 0 2.390282 -1.178621 -0.804648 11 6 0 0.757122 1.505577 0.505527 12 1 0 -0.045588 1.108098 1.141376 13 1 0 0.814391 2.600937 0.461810 14 6 0 0.761950 -1.503609 0.504737 15 1 0 0.822433 -2.598758 0.460075 16 1 0 -0.041556 -1.109037 1.141388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098632 0.000000 3 H 1.099712 1.850610 0.000000 4 C 1.326262 2.131093 2.130758 0.000000 5 H 2.130758 3.120745 2.511391 1.099714 0.000000 6 H 2.131094 2.514259 3.120745 1.098632 1.850613 7 C 3.859042 4.655965 3.215390 4.100728 3.739192 8 H 4.691908 5.487307 3.880464 5.015366 4.582974 9 C 4.100481 5.032227 3.738538 3.859145 3.215461 10 H 5.014687 6.004660 4.581650 4.691847 3.880421 11 C 3.238431 3.787803 2.648532 3.804993 3.817218 12 H 2.695723 3.115739 2.481650 3.194568 3.423829 13 H 3.716982 4.063195 2.984975 4.551023 4.687000 14 C 3.805286 4.681724 3.817114 3.238641 2.648075 15 H 4.551132 5.439620 4.686515 3.717032 2.984017 16 H 3.195717 3.910251 3.424801 2.696282 2.481347 6 7 8 9 10 6 H 0.000000 7 C 5.032395 0.000000 8 H 6.005247 1.105321 0.000000 9 C 4.656360 1.449456 2.156357 0.000000 10 H 5.487743 2.156358 2.365126 1.105320 0.000000 11 C 4.681081 1.335305 2.114610 2.478856 3.404216 12 H 3.908734 2.143139 3.115405 2.794045 3.866465 13 H 5.438967 2.129991 2.464642 3.474709 4.286305 14 C 3.788383 2.478856 3.404215 1.335305 2.114609 15 H 4.063925 3.474709 4.286305 2.129992 2.464643 16 H 3.116330 2.794043 3.866465 2.143137 3.115403 11 12 13 14 15 11 C 0.000000 12 H 1.098470 0.000000 13 H 1.097728 1.852011 0.000000 14 C 3.009189 2.806855 4.105106 0.000000 15 H 4.105106 3.867611 5.199702 1.097728 0.000000 16 H 2.806851 2.217139 3.867607 1.098468 1.852008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3307638 2.0348038 1.4986569 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4420253571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000394 -0.000001 -0.000069 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760027116447E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-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 -0.000793432 0.000217062 0.000012920 2 1 0.000093251 -0.000128054 -0.000253482 3 1 -0.000222237 -0.000122664 0.000247778 4 6 -0.000792854 -0.000219567 0.000012781 5 1 -0.000222480 0.000122223 0.000247584 6 1 0.000093017 0.000128114 -0.000253744 7 6 0.000503347 0.000015939 0.000131951 8 1 0.000046945 -0.000003313 0.000037854 9 6 0.000502674 -0.000014287 0.000130988 10 1 0.000046936 0.000003302 0.000037356 11 6 0.000322645 -0.000020201 -0.000133266 12 1 0.000023833 0.000001605 -0.000033460 13 1 0.000025966 -0.000001114 -0.000009875 14 6 0.000322710 0.000021161 -0.000132463 15 1 0.000025892 0.000001200 -0.000009948 16 1 0.000023787 -0.000001405 -0.000032976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793432 RMS 0.000231921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191815742 at pt 137 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 10.97555 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269692 0.659766 -0.340900 2 1 0 -3.043305 1.252953 0.165664 3 1 0 -1.493353 1.253106 -0.845562 4 6 0 -2.267888 -0.666471 -0.340305 5 1 0 -1.489933 -1.258147 -0.844437 6 1 0 -3.039884 -1.261308 0.166791 7 6 0 1.613891 0.727267 -0.171768 8 1 0 2.401746 1.186563 -0.796310 9 6 0 1.616016 -0.722203 -0.172395 10 1 0 2.404848 -1.178647 -0.797793 11 6 0 0.764290 1.505494 0.503165 12 1 0 -0.041436 1.107906 1.135104 13 1 0 0.821420 2.600863 0.459502 14 6 0 0.769121 -1.503501 0.502390 15 1 0 0.829438 -2.598659 0.457751 16 1 0 -0.037353 -1.108823 1.135196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098615 0.000000 3 H 1.099745 1.850656 0.000000 4 C 1.326238 2.131071 2.130719 0.000000 5 H 2.130719 3.120719 2.511255 1.099746 0.000000 6 H 2.131072 2.514263 3.120719 1.098615 1.850659 7 C 3.887850 4.698902 3.222650 4.127846 3.745407 8 H 4.723055 5.529772 3.895979 5.044517 4.596095 9 C 4.127585 5.071961 3.744753 3.887931 3.222700 10 H 5.043792 6.043451 4.594744 4.722931 3.895872 11 C 3.260790 3.830857 2.641915 3.824000 3.812514 12 H 2.710081 3.157858 2.460119 3.206607 3.408068 13 H 3.736774 4.103572 2.979566 4.567164 4.683435 14 C 3.824297 4.716568 3.812433 3.261008 2.641489 15 H 4.567251 5.469769 4.682956 3.736799 2.978615 16 H 3.207819 3.943821 3.409112 2.710730 2.459925 6 7 8 9 10 6 H 0.000000 7 C 5.072146 0.000000 8 H 6.044085 1.105315 0.000000 9 C 4.699264 1.449471 2.156392 0.000000 10 H 5.530132 2.156392 2.365212 1.105314 0.000000 11 C 4.715939 1.335288 2.114619 2.478800 3.404194 12 H 3.942270 2.143107 3.115395 2.793921 3.866357 13 H 5.469160 2.129994 2.464699 3.474686 4.286342 14 C 3.831423 2.478800 3.404193 1.335288 2.114618 15 H 4.104244 3.474686 4.286342 2.129995 2.464699 16 H 3.158520 2.793920 3.866357 2.143105 3.115392 11 12 13 14 15 11 C 0.000000 12 H 1.098462 0.000000 13 H 1.097726 1.851993 0.000000 14 C 3.008999 2.806559 4.104921 0.000000 15 H 4.104922 3.867280 5.199529 1.097726 0.000000 16 H 2.806555 2.216733 3.867276 1.098460 1.851991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3408636 2.0074686 1.4826720 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2728764121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000388 -0.000001 -0.000061 Rot= 1.000000 -0.000001 0.000211 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758809434425E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-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 -0.000766131 0.000207202 -0.000001758 2 1 0.000097262 -0.000122010 -0.000235831 3 1 -0.000221353 -0.000117133 0.000229157 4 6 -0.000765332 -0.000209590 -0.000001757 5 1 -0.000221616 0.000116748 0.000229041 6 1 0.000097018 0.000122038 -0.000236009 7 6 0.000471678 0.000011578 0.000112406 8 1 0.000044029 -0.000002298 0.000030293 9 6 0.000470998 -0.000010059 0.000111466 10 1 0.000043995 0.000002300 0.000029835 11 6 0.000324440 -0.000015875 -0.000101048 12 1 0.000024070 0.000000883 -0.000025361 13 1 0.000026244 -0.000000904 -0.000007533 14 6 0.000324480 0.000016834 -0.000100366 15 1 0.000026167 0.000000990 -0.000007612 16 1 0.000024049 -0.000000706 -0.000024924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766131 RMS 0.000221761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191363771 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 11.22501 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287449 0.659727 -0.341220 2 1 0 -3.076773 1.252887 0.140512 3 1 0 -1.495642 1.253054 -0.821351 4 6 0 -2.285635 -0.666487 -0.340627 5 1 0 -1.492205 -1.258074 -0.820228 6 1 0 -3.073336 -1.261373 0.141634 7 6 0 1.624845 0.727289 -0.169453 8 1 0 2.415536 1.186629 -0.790358 9 6 0 1.626952 -0.722195 -0.170101 10 1 0 2.418573 -1.178680 -0.791926 11 6 0 0.771882 1.505402 0.501329 12 1 0 -0.036256 1.107700 1.130086 13 1 0 0.828841 2.600779 0.457687 14 6 0 0.776716 -1.503382 0.500569 15 1 0 0.836833 -2.598550 0.455916 16 1 0 -0.032122 -1.108594 1.130257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098607 0.000000 3 H 1.099782 1.850718 0.000000 4 C 1.326216 2.131055 2.130687 0.000000 5 H 2.130686 3.120706 2.511131 1.099783 0.000000 6 H 2.131055 2.514263 3.120706 1.098607 1.850721 7 C 3.916645 4.741049 3.230919 4.154970 3.752489 8 H 4.753674 5.571030 3.911865 5.073196 4.609545 9 C 4.154699 5.111013 3.751843 3.916698 3.230939 10 H 5.072427 6.081183 4.608175 4.753482 3.911686 11 C 3.283985 3.873771 2.637201 3.843749 3.809120 12 H 2.726406 3.200794 2.441115 3.220318 3.394170 13 H 3.757285 4.143819 2.975823 4.583917 4.680925 14 C 3.844055 4.751425 3.809071 3.284205 2.636793 15 H 4.583986 5.499942 4.680460 3.757280 2.974867 16 H 3.221600 3.978202 3.395298 2.727138 2.441020 6 7 8 9 10 6 H 0.000000 7 C 5.111209 0.000000 8 H 6.081862 1.105310 0.000000 9 C 4.741371 1.449486 2.156430 0.000000 10 H 5.571305 2.156431 2.365311 1.105309 0.000000 11 C 4.750803 1.335273 2.114633 2.478739 3.404173 12 H 3.976606 2.143075 3.115385 2.793790 3.866244 13 H 5.499372 2.129998 2.464760 3.474659 4.286384 14 C 3.874313 2.478739 3.404172 1.335273 2.114632 15 H 4.144422 3.474659 4.286384 2.129999 2.464760 16 H 3.201516 2.793788 3.866244 2.143073 3.115382 11 12 13 14 15 11 C 0.000000 12 H 1.098449 0.000000 13 H 1.097725 1.851971 0.000000 14 C 3.008788 2.806237 4.104716 0.000000 15 H 4.104717 3.866921 5.199335 1.097725 0.000000 16 H 2.806233 2.216297 3.866918 1.098446 1.851969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3499500 1.9802733 1.4668317 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1002151973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000380 -0.000001 -0.000053 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757651462079E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-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 -0.000735280 0.000202867 -0.000013072 2 1 0.000105371 -0.000119177 -0.000223498 3 1 -0.000224142 -0.000114805 0.000216132 4 6 -0.000734251 -0.000205119 -0.000012934 5 1 -0.000224440 0.000114474 0.000216086 6 1 0.000105099 0.000119174 -0.000223598 7 6 0.000440286 0.000008096 0.000094437 8 1 0.000040993 -0.000001495 0.000023738 9 6 0.000439595 -0.000006707 0.000093503 10 1 0.000040936 0.000001508 0.000023311 11 6 0.000322591 -0.000012226 -0.000073511 12 1 0.000024178 0.000000326 -0.000018423 13 1 0.000026171 -0.000000723 -0.000005566 14 6 0.000322620 0.000013166 -0.000072928 15 1 0.000026091 0.000000808 -0.000005652 16 1 0.000024183 -0.000000169 -0.000018025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735280 RMS 0.000212423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.195141723 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 11.47447 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305322 0.659690 -0.341788 2 1 0 -3.109591 1.252823 0.114598 3 1 0 -1.498774 1.253005 -0.796841 4 6 0 -2.303496 -0.666504 -0.341194 5 1 0 -1.495311 -1.258001 -0.795710 6 1 0 -3.106130 -1.261439 0.115724 7 6 0 1.635534 0.727311 -0.167410 8 1 0 2.428476 1.186699 -0.785393 9 6 0 1.637622 -0.722186 -0.168080 10 1 0 2.431445 -1.178718 -0.787048 11 6 0 0.779835 1.505304 0.499993 12 1 0 -0.030128 1.107488 1.126294 13 1 0 0.836585 2.600690 0.456325 14 6 0 0.784671 -1.503258 0.499245 15 1 0 0.844549 -2.598435 0.454531 16 1 0 -0.025942 -1.108358 1.126546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098610 0.000000 3 H 1.099824 1.850797 0.000000 4 C 1.326196 2.131044 2.130659 0.000000 5 H 2.130658 3.120705 2.511009 1.099826 0.000000 6 H 2.131044 2.514264 3.120704 1.098610 1.850800 7 C 3.945292 4.782458 3.239819 4.181971 3.760109 8 H 4.783656 5.611109 3.927827 5.101297 4.623070 9 C 4.181694 5.149427 3.759482 3.945311 3.239797 10 H 5.100486 6.117879 4.621688 4.783390 3.927566 11 C 3.307847 3.916620 2.633912 3.864101 3.806704 12 H 2.744503 3.244648 2.424159 3.235548 3.381775 13 H 3.778365 4.183997 2.973311 4.601162 4.679191 14 C 3.864420 4.786357 3.806698 3.308061 2.633511 15 H 4.601216 5.530186 4.678748 3.778323 2.972341 16 H 3.236908 4.013490 3.383000 2.745314 2.424152 6 7 8 9 10 6 H 0.000000 7 C 5.149628 0.000000 8 H 6.118600 1.105305 0.000000 9 C 4.782732 1.449499 2.156472 0.000000 10 H 5.611291 2.156472 2.365420 1.105304 0.000000 11 C 4.785735 1.335260 2.114650 2.478675 3.404154 12 H 4.011840 2.143044 3.115375 2.793655 3.866130 13 H 5.529652 2.130003 2.464823 3.474629 4.286430 14 C 3.917129 2.478676 3.404153 1.335260 2.114649 15 H 4.184521 3.474630 4.286429 2.130004 2.464823 16 H 3.245421 2.793654 3.866130 2.143042 3.115372 11 12 13 14 15 11 C 0.000000 12 H 1.098431 0.000000 13 H 1.097724 1.851945 0.000000 14 C 3.008565 2.805902 4.104500 0.000000 15 H 4.104501 3.866548 5.199131 1.097724 0.000000 16 H 2.805899 2.215850 3.866546 1.098429 1.851942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3580749 1.9533814 1.4512071 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9255177762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000371 -0.000001 -0.000045 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756549977444E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-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 -0.000702207 0.000203839 -0.000021823 2 1 0.000118078 -0.000119458 -0.000215621 3 1 -0.000231218 -0.000115518 0.000207706 4 6 -0.000700943 -0.000205944 -0.000021547 5 1 -0.000231560 0.000115234 0.000207717 6 1 0.000117763 0.000119431 -0.000215654 7 6 0.000409243 0.000005312 0.000077668 8 1 0.000037835 -0.000000863 0.000017952 9 6 0.000408533 -0.000004049 0.000076724 10 1 0.000037748 0.000000885 0.000017547 11 6 0.000318270 -0.000009143 -0.000049459 12 1 0.000024245 -0.000000099 -0.000012390 13 1 0.000025853 -0.000000569 -0.000003878 14 6 0.000318308 0.000010052 -0.000048951 15 1 0.000025769 0.000000653 -0.000003970 16 1 0.000024283 0.000000237 -0.000012022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702207 RMS 0.000204072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000324 at pt 15 Maximum DWI gradient std dev = 0.204075598 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 11.72394 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323231 0.659655 -0.342579 2 1 0 -3.141811 1.252761 0.087675 3 1 0 -1.502538 1.252956 -0.771736 4 6 0 -2.321388 -0.666521 -0.341977 5 1 0 -1.499041 -1.257925 -0.770590 6 1 0 -3.138318 -1.261509 0.088813 7 6 0 1.645920 0.727331 -0.165654 8 1 0 2.440533 1.186771 -0.781442 9 6 0 1.647988 -0.722178 -0.166349 10 1 0 2.443430 -1.178761 -0.783190 11 6 0 0.788103 1.505203 0.499144 12 1 0 -0.023099 1.107278 1.123734 13 1 0 0.844603 2.600598 0.455396 14 6 0 0.792942 -1.503131 0.498408 15 1 0 0.852537 -2.598318 0.453574 16 1 0 -0.018856 -1.108122 1.124069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098621 0.000000 3 H 1.099872 1.850893 0.000000 4 C 1.326177 2.131041 2.130633 0.000000 5 H 2.130632 3.120714 2.510883 1.099874 0.000000 6 H 2.131041 2.514272 3.120713 1.098620 1.850896 7 C 3.973668 4.823134 3.249062 4.208734 3.768019 8 H 4.812888 5.649981 3.943638 5.128714 4.636475 9 C 4.208455 5.187204 3.767420 3.973649 3.248988 10 H 5.127861 6.153505 4.635087 4.812540 3.943286 11 C 3.332244 3.959452 2.631692 3.884946 3.805014 12 H 2.764244 3.289521 2.408893 3.252199 3.370616 13 H 3.799894 4.224142 2.971710 4.618805 4.678024 14 C 3.885284 4.821403 3.805063 3.332449 2.631286 15 H 4.618847 5.560531 4.677614 3.799808 2.970716 16 H 3.253649 4.049781 3.371954 2.765132 2.408967 6 7 8 9 10 6 H 0.000000 7 C 5.187405 0.000000 8 H 6.154266 1.105300 0.000000 9 C 4.823350 1.449511 2.156515 0.000000 10 H 5.650057 2.156515 2.365534 1.105300 0.000000 11 C 4.820773 1.335250 2.114668 2.478611 3.404137 12 H 4.048061 2.143013 3.115365 2.793520 3.866018 13 H 5.560028 2.130010 2.464887 3.474599 4.286478 14 C 3.959918 2.478611 3.404137 1.335250 2.114668 15 H 4.224575 3.474599 4.286478 2.130010 2.464887 16 H 3.290338 2.793520 3.866019 2.143012 3.115362 11 12 13 14 15 11 C 0.000000 12 H 1.098411 0.000000 13 H 1.097723 1.851915 0.000000 14 C 3.008339 2.805565 4.104280 0.000000 15 H 4.104280 3.866173 5.198922 1.097723 0.000000 16 H 2.805563 2.215404 3.866172 1.098408 1.851911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3652539 1.9269178 1.4358564 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7499388735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755501944834E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.29D-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 -0.000667915 0.000209408 -0.000028733 2 1 0.000135210 -0.000122439 -0.000210932 3 1 -0.000242521 -0.000118841 0.000202545 4 6 -0.000666413 -0.000211359 -0.000028327 5 1 -0.000242923 0.000118599 0.000202607 6 1 0.000134835 0.000122393 -0.000210907 7 6 0.000378592 0.000003107 0.000061802 8 1 0.000034536 -0.000000377 0.000012778 9 6 0.000377853 -0.000001968 0.000060834 10 1 0.000034416 0.000000408 0.000012389 11 6 0.000312393 -0.000006580 -0.000027905 12 1 0.000024370 -0.000000407 -0.000007100 13 1 0.000025377 -0.000000441 -0.000002375 14 6 0.000312453 0.000007449 -0.000027446 15 1 0.000025290 0.000000525 -0.000002474 16 1 0.000024446 0.000000524 -0.000006758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667915 RMS 0.000196831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.218111963 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 11.97341 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341105 0.659620 -0.343574 2 1 0 -3.173429 1.252704 0.059531 3 1 0 -1.506798 1.252903 -0.745796 4 6 0 -2.339241 -0.666537 -0.342961 5 1 0 -1.503259 -1.257841 -0.744626 6 1 0 -3.169895 -1.261585 0.060690 7 6 0 1.655962 0.727350 -0.164206 8 1 0 2.451658 1.186843 -0.778547 9 6 0 1.658008 -0.722171 -0.164927 10 1 0 2.454478 -1.178806 -0.780395 11 6 0 0.796654 1.505103 0.498787 12 1 0 -0.015191 1.107073 1.122433 13 1 0 0.852861 2.600506 0.454896 14 6 0 0.801496 -1.503006 0.498062 15 1 0 0.860764 -2.598201 0.453043 16 1 0 -0.010886 -1.107891 1.122857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098637 0.000000 3 H 1.099925 1.851002 0.000000 4 C 1.326159 2.131046 2.130608 0.000000 5 H 2.130607 3.120732 2.510748 1.099927 0.000000 6 H 2.131045 2.514292 3.120731 1.098637 1.851006 7 C 4.001663 4.863031 3.258451 4.235153 3.776050 8 H 4.841255 5.687558 3.959143 5.155334 4.649624 9 C 4.234875 5.224298 3.775489 4.001598 3.258313 10 H 5.154439 6.187976 4.648237 4.840816 3.958688 11 C 3.357074 4.002276 2.630301 3.906200 3.803885 12 H 2.785546 3.335482 2.395086 3.270211 3.360517 13 H 3.821781 4.264258 2.970806 4.636773 4.677286 14 C 3.906565 4.856570 3.804003 3.357265 2.629882 15 H 4.636806 5.590978 4.676919 3.821646 2.969778 16 H 3.271764 4.087144 3.361988 2.786513 2.395236 6 7 8 9 10 6 H 0.000000 7 C 5.224494 0.000000 8 H 6.188779 1.105297 0.000000 9 C 4.863180 1.449522 2.156558 0.000000 10 H 5.687516 2.156559 2.365651 1.105297 0.000000 11 C 4.855925 1.335241 2.114688 2.478547 3.404122 12 H 4.085340 2.142984 3.115354 2.793388 3.865909 13 H 5.590503 2.130017 2.464950 3.474568 4.286528 14 C 4.002690 2.478547 3.404122 1.335241 2.114688 15 H 4.264586 3.474569 4.286528 2.130018 2.464949 16 H 3.336339 2.793389 3.865910 2.142982 3.115351 11 12 13 14 15 11 C 0.000000 12 H 1.098388 0.000000 13 H 1.097722 1.851881 0.000000 14 C 3.008113 2.805232 4.104060 0.000000 15 H 4.104061 3.865803 5.198714 1.097722 0.000000 16 H 2.805231 2.214968 3.865804 1.098385 1.851878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714704 1.9009793 1.4208288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5743699432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754504481560E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-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 -0.000633024 0.000218762 -0.000034303 2 1 0.000156345 -0.000127646 -0.000208182 3 1 -0.000257719 -0.000124314 0.000199382 4 6 -0.000631282 -0.000220560 -0.000033782 5 1 -0.000258191 0.000124107 0.000199485 6 1 0.000155900 0.000127589 -0.000208107 7 6 0.000348345 0.000001447 0.000046722 8 1 0.000031053 -0.000000035 0.000008152 9 6 0.000347566 -0.000000434 0.000045712 10 1 0.000030889 0.000000074 0.000007774 11 6 0.000305548 -0.000004566 -0.000008264 12 1 0.000024649 -0.000000591 -0.000002491 13 1 0.000024799 -0.000000344 -0.000000992 14 6 0.000305641 0.000005396 -0.000007835 15 1 0.000024705 0.000000428 -0.000001100 16 1 0.000024776 0.000000686 -0.000002170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633024 RMS 0.000190799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000363 at pt 17 Maximum DWI gradient std dev = 0.236972672 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 12.22288 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358882 0.659588 -0.344764 2 1 0 -3.204389 1.252653 0.029994 3 1 0 -1.511487 1.252847 -0.718832 4 6 0 -2.356992 -0.666554 -0.344135 5 1 0 -1.507898 -1.257747 -0.717630 6 1 0 -3.200805 -1.261671 0.031183 7 6 0 1.665618 0.727368 -0.163087 8 1 0 2.461797 1.186915 -0.776757 9 6 0 1.667639 -0.722163 -0.163838 10 1 0 2.464529 -1.178852 -0.778716 11 6 0 0.805464 1.505005 0.498930 12 1 0 -0.006415 1.106875 1.122424 13 1 0 0.861335 2.600416 0.454836 14 6 0 0.810310 -1.502882 0.498216 15 1 0 0.869204 -2.598087 0.452946 16 1 0 -0.002040 -1.107667 1.122945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098659 0.000000 3 H 1.099983 1.851123 0.000000 4 C 1.326143 2.131058 2.130581 0.000000 5 H 2.130581 3.120758 2.510597 1.099985 0.000000 6 H 2.131057 2.514326 3.120756 1.098658 1.851127 7 C 4.029169 4.902057 3.267870 4.261125 3.784098 8 H 4.868638 5.723707 3.974253 5.181045 4.662440 9 C 4.260850 5.260620 3.783586 4.029051 3.267655 10 H 5.180104 6.221162 4.661057 4.868098 3.973680 11 C 3.382253 4.045059 2.629599 3.927792 3.803217 12 H 2.808347 3.382557 2.382598 3.289538 3.351371 13 H 3.843953 4.304308 2.970475 4.655005 4.676897 14 C 3.928189 4.891831 3.803419 3.382426 2.629156 15 H 4.655032 5.621498 4.676585 3.843761 2.969406 16 H 3.291210 4.125613 3.352999 2.809395 2.382823 6 7 8 9 10 6 H 0.000000 7 C 5.260807 0.000000 8 H 6.222009 1.105294 0.000000 9 C 4.902127 1.449533 2.156602 0.000000 10 H 5.723531 2.156603 2.365770 1.105294 0.000000 11 C 4.891163 1.335234 2.114709 2.478484 3.404111 12 H 4.123706 2.142955 3.115343 2.793261 3.865805 13 H 5.621048 2.130026 2.465012 3.474538 4.286578 14 C 4.045411 2.478485 3.404111 1.335234 2.114708 15 H 4.304517 3.474539 4.286579 2.130026 2.465011 16 H 3.383453 2.793263 3.865807 2.142954 3.115340 11 12 13 14 15 11 C 0.000000 12 H 1.098362 0.000000 13 H 1.097721 1.851845 0.000000 14 C 3.007891 2.804908 4.103845 0.000000 15 H 4.103845 3.865444 5.198510 1.097721 0.000000 16 H 2.804909 2.214547 3.865446 1.098360 1.851841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766869 1.8756446 1.4061679 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3995236093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_TS_IRC.chk" B after Tr= -0.000334 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753554931415E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.20D-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 -0.000597830 0.000231180 -0.000038814 2 1 0.000181028 -0.000134659 -0.000206275 3 1 -0.000276393 -0.000131524 0.000197110 4 6 -0.000595835 -0.000232823 -0.000038178 5 1 -0.000276952 0.000131348 0.000197249 6 1 0.000180495 0.000134595 -0.000206160 7 6 0.000318484 0.000000360 0.000032458 8 1 0.000027334 0.000000158 0.000004092 9 6 0.000317661 0.000000521 0.000031404 10 1 0.000027122 -0.000000107 0.000003737 11 6 0.000298027 -0.000003189 0.000009671 12 1 0.000025164 -0.000000639 0.000001424 13 1 0.000024147 -0.000000282 0.000000301 14 6 0.000298154 0.000003986 0.000010078 15 1 0.000024049 0.000000366 0.000000194 16 1 0.000025345 0.000000711 0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597830 RMS 0.000186042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000396 at pt 19 Maximum DWI gradient std dev = 0.260260173 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 12.47234 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03630 -12.47234 2 -0.03621 -12.22288 3 -0.03611 -11.97341 4 -0.03600 -11.72394 5 -0.03589 -11.47447 6 -0.03577 -11.22501 7 -0.03565 -10.97555 8 -0.03552 -10.72611 9 -0.03539 -10.47668 10 -0.03525 -10.22725 11 -0.03510 -9.97781 12 -0.03494 -9.72835 13 -0.03478 -9.47888 14 -0.03462 -9.22940 15 -0.03445 -8.97992 16 -0.03427 -8.73045 17 -0.03409 -8.48099 18 -0.03391 -8.23152 19 -0.03372 -7.98206 20 -0.03353 -7.73259 21 -0.03333 -7.48312 22 -0.03313 -7.23365 23 -0.03291 -6.98417 24 -0.03269 -6.73470 25 -0.03245 -6.48522 26 -0.03221 -6.23574 27 -0.03195 -5.98626 28 -0.03168 -5.73679 29 -0.03139 -5.48732 30 -0.03108 -5.23786 31 -0.03075 -4.98842 32 -0.03039 -4.73899 33 -0.02999 -4.48957 34 -0.02955 -4.24018 35 -0.02904 -3.99080 36 -0.02846 -3.74142 37 -0.02778 -3.49202 38 -0.02697 -3.24261 39 -0.02600 -2.99317 40 -0.02485 -2.74370 41 -0.02348 -2.49422 42 -0.02186 -2.24474 43 -0.01997 -1.99526 44 -0.01777 -1.74580 45 -0.01527 -1.49636 46 -0.01247 -1.24695 47 -0.00942 -0.99757 48 -0.00627 -0.74819 49 -0.00328 -0.49882 50 -0.00095 -0.24943 51 0.00000 0.00000 52 -0.00116 0.24950 53 -0.00472 0.49895 54 -0.01037 0.74840 55 -0.01757 0.99785 56 -0.02587 1.24730 57 -0.03492 1.49675 58 -0.04452 1.74620 59 -0.05448 1.99567 60 -0.06463 2.24515 61 -0.07475 2.49463 62 -0.08462 2.74411 63 -0.09393 2.99360 64 -0.10233 3.24308 65 -0.10941 3.49253 66 -0.11476 3.74183 67 -0.11805 3.98993 68 -0.11953 4.22859 69 -0.12039 4.47548 70 -0.12107 4.72489 71 -0.12159 4.97439 72 -0.12199 5.22390 73 -0.12228 5.47340 74 -0.12248 5.72292 75 -0.12260 5.97244 76 -0.12265 6.22200 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358882 0.659588 -0.344764 2 1 0 -3.204389 1.252653 0.029994 3 1 0 -1.511487 1.252847 -0.718832 4 6 0 -2.356992 -0.666554 -0.344135 5 1 0 -1.507898 -1.257747 -0.717630 6 1 0 -3.200805 -1.261671 0.031183 7 6 0 1.665618 0.727368 -0.163087 8 1 0 2.461797 1.186915 -0.776757 9 6 0 1.667639 -0.722163 -0.163838 10 1 0 2.464529 -1.178852 -0.778716 11 6 0 0.805464 1.505005 0.498930 12 1 0 -0.006415 1.106875 1.122424 13 1 0 0.861335 2.600416 0.454836 14 6 0 0.810310 -1.502882 0.498216 15 1 0 0.869204 -2.598087 0.452946 16 1 0 -0.002040 -1.107667 1.122945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098659 0.000000 3 H 1.099983 1.851123 0.000000 4 C 1.326143 2.131058 2.130581 0.000000 5 H 2.130581 3.120758 2.510597 1.099985 0.000000 6 H 2.131057 2.514326 3.120756 1.098658 1.851127 7 C 4.029169 4.902057 3.267870 4.261125 3.784098 8 H 4.868638 5.723707 3.974253 5.181045 4.662440 9 C 4.260850 5.260620 3.783586 4.029051 3.267655 10 H 5.180104 6.221162 4.661057 4.868098 3.973680 11 C 3.382253 4.045059 2.629599 3.927792 3.803217 12 H 2.808347 3.382557 2.382598 3.289538 3.351371 13 H 3.843953 4.304308 2.970475 4.655005 4.676897 14 C 3.928189 4.891831 3.803419 3.382426 2.629156 15 H 4.655032 5.621498 4.676585 3.843761 2.969406 16 H 3.291210 4.125613 3.352999 2.809395 2.382823 6 7 8 9 10 6 H 0.000000 7 C 5.260807 0.000000 8 H 6.222009 1.105294 0.000000 9 C 4.902127 1.449533 2.156602 0.000000 10 H 5.723531 2.156603 2.365770 1.105294 0.000000 11 C 4.891163 1.335234 2.114709 2.478484 3.404111 12 H 4.123706 2.142955 3.115343 2.793261 3.865805 13 H 5.621048 2.130026 2.465012 3.474538 4.286578 14 C 4.045411 2.478485 3.404111 1.335234 2.114708 15 H 4.304517 3.474539 4.286579 2.130026 2.465011 16 H 3.383453 2.793263 3.865807 2.142954 3.115340 11 12 13 14 15 11 C 0.000000 12 H 1.098362 0.000000 13 H 1.097721 1.851845 0.000000 14 C 3.007891 2.804908 4.103845 0.000000 15 H 4.103845 3.865444 5.198510 1.097721 0.000000 16 H 2.804909 2.214547 3.865446 1.098360 1.851841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766869 1.8756446 1.4061679 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32887 -1.21622 -1.12608 -0.88861 -0.80337 Alpha occ. eigenvalues -- -0.70016 -0.62035 -0.58047 -0.55022 -0.52273 Alpha occ. eigenvalues -- -0.51414 -0.44950 -0.44117 -0.43782 -0.43187 Alpha occ. eigenvalues -- -0.38560 -0.34333 Alpha virt. eigenvalues -- 0.01659 0.05384 0.08458 0.14469 0.14527 Alpha virt. eigenvalues -- 0.14935 0.15742 0.16322 0.16927 0.18716 Alpha virt. eigenvalues -- 0.18829 0.18934 0.20608 0.20790 0.21061 Alpha virt. eigenvalues -- 0.21432 0.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.222204 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892649 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.222208 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885301 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892650 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.136794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.880661 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136786 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.880661 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211369 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883349 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 H 0.887670 0.000000 0.000000 0.000000 14 C 0.000000 4.211371 0.000000 0.000000 15 H 0.000000 0.000000 0.887670 0.000000 16 H 0.000000 0.000000 0.000000 0.883358 Mulliken charges: 1 1 C -0.222204 2 H 0.107351 3 H 0.114701 4 C -0.222208 5 H 0.114699 6 H 0.107350 7 C -0.136794 8 H 0.119339 9 C -0.136786 10 H 0.119339 11 C -0.211369 12 H 0.116651 13 H 0.112330 14 C -0.211371 15 H 0.112330 16 H 0.116642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000152 4 C -0.000158 7 C -0.017455 9 C -0.017446 11 C 0.017612 14 C 0.017600 APT charges: 1 1 C -0.222204 2 H 0.107351 3 H 0.114701 4 C -0.222208 5 H 0.114699 6 H 0.107350 7 C -0.136794 8 H 0.119339 9 C -0.136786 10 H 0.119339 11 C -0.211369 12 H 0.116651 13 H 0.112330 14 C -0.211371 15 H 0.112330 16 H 0.116642 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000152 4 C -0.000158 7 C -0.017455 9 C -0.017446 11 C 0.017612 14 C 0.017600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0168 Y= 0.0000 Z= 0.0306 Tot= 0.0349 N-N= 1.313995236093D+02 E-N=-2.187997920681D+02 KE=-2.116749632373D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.748 -0.035 56.941 -16.261 -0.029 19.307 This type of calculation cannot be archived. BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 5 minutes 50.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:07:28 2015.