Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7756. 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 14-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # irc=(maxpoints=75,calcall) ram1 geom=connectivity genchk ---------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=75,44=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=2,116=1,135=40,140=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=75,44=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=2,116=1,135=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=75,44=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; --- IRC --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51715 -0.37706 1.41445 H -1.50839 -0.0698 1.04762 H -0.37349 -0.26759 2.49839 C 0.27067 -1.25841 0.69874 H 1.03339 -1.85661 1.22264 C 0.27067 -1.25841 -0.69874 H 1.03339 -1.85661 -1.22264 C -0.51715 -0.37706 -1.41445 H -1.50839 -0.0698 -1.04762 H -0.37349 -0.26759 -2.49839 C 0.27067 1.45243 0.69136 H -0.50425 2.00715 1.24127 H 1.20761 1.28505 1.24186 C 0.27067 1.45243 -0.69136 H 1.20761 1.28505 -1.24186 H -0.50425 2.00715 -1.24127 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 = 75 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517146 -0.377060 1.414452 2 1 0 -1.508392 -0.069796 1.047619 3 1 0 -0.373492 -0.267589 2.498390 4 6 0 0.270668 -1.258408 0.698744 5 1 0 1.033390 -1.856611 1.222641 6 6 0 0.270668 -1.258408 -0.698744 7 1 0 1.033390 -1.856611 -1.222641 8 6 0 -0.517146 -0.377060 -1.414452 9 1 0 -1.508392 -0.069796 -1.047619 10 1 0 -0.373492 -0.267589 -2.498390 11 6 0 0.270668 1.452435 0.691364 12 1 0 -0.504254 2.007148 1.241268 13 1 0 1.207614 1.285048 1.241862 14 6 0 0.270668 1.452435 -0.691364 15 1 0 1.207614 1.285048 -1.241862 16 1 0 -0.504254 2.007148 -1.241268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100703 0.000000 3 H 1.098882 1.852527 0.000000 4 C 1.381905 2.167848 2.152996 0.000000 5 H 2.151749 3.111912 2.476256 1.101844 0.000000 6 C 2.421368 2.761817 3.408567 1.397488 2.152049 7 H 3.398160 3.848044 4.283735 2.152049 2.445282 8 C 2.828904 2.671848 3.917008 2.421368 3.398160 9 H 2.671848 2.095237 3.728444 2.761817 3.848044 10 H 3.917008 3.728444 4.996780 3.408567 4.283735 11 C 2.119094 2.368366 2.576581 2.710853 3.437119 12 H 2.390525 2.315057 2.602285 3.399808 4.158526 13 H 2.401497 3.041384 2.547438 2.764419 3.146545 14 C 2.898649 2.916556 3.680755 3.046484 3.898069 15 H 3.576787 3.801843 4.347420 3.333615 3.996767 16 H 3.568958 3.249768 4.379106 3.876597 4.833615 6 7 8 9 10 6 C 0.000000 7 H 1.101844 0.000000 8 C 1.381905 2.151749 0.000000 9 H 2.167848 3.111912 1.100703 0.000000 10 H 2.152996 2.476256 1.098882 1.852527 0.000000 11 C 3.046484 3.898069 2.898649 2.916556 3.680755 12 H 3.876597 4.833615 3.568958 3.249768 4.379106 13 H 3.333615 3.996767 3.576787 3.801843 4.347420 14 C 2.710853 3.437119 2.119094 2.368366 2.576581 15 H 2.764419 3.146545 2.401497 3.041384 2.547438 16 H 3.399808 4.158526 2.390525 2.315057 2.602285 11 12 13 14 15 11 C 0.000000 12 H 1.100275 0.000000 13 H 1.099515 1.857935 0.000000 14 C 1.382728 2.154826 2.154820 0.000000 15 H 2.154820 3.101266 2.483724 1.099515 0.000000 16 H 2.154826 2.482535 3.101266 1.100275 1.857935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3759385 3.8594181 2.4543693 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2028872834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.111654880539 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.28D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.85D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-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 -- -1.36478 -1.17083 -1.10556 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58401 -0.53129 -0.51044 Alpha occ. eigenvalues -- -0.49733 -0.46891 -0.45569 -0.43862 -0.42473 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03381 0.10687 0.15322 0.15509 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16857 0.16978 0.18789 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20525 0.20546 0.20738 Alpha virt. eigenvalues -- 0.21909 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890055 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165152 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165152 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878537 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897609 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895420 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891977 0.000000 0.000000 0.000000 14 C 0.000000 4.212125 0.000000 0.000000 15 H 0.000000 0.000000 0.891977 0.000000 16 H 0.000000 0.000000 0.000000 0.895420 Mulliken charges: 1 1 C -0.169126 2 H 0.109945 3 H 0.102391 4 C -0.165152 5 H 0.121463 6 C -0.165152 7 H 0.121463 8 C -0.169126 9 H 0.109945 10 H 0.102391 11 C -0.212125 12 H 0.104580 13 H 0.108023 14 C -0.212125 15 H 0.108023 16 H 0.104580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043210 4 C -0.043689 6 C -0.043689 8 C 0.043210 11 C 0.000478 14 C 0.000478 APT charges: 1 1 C -0.169126 2 H 0.109945 3 H 0.102391 4 C -0.165152 5 H 0.121463 6 C -0.165152 7 H 0.121463 8 C -0.169126 9 H 0.109945 10 H 0.102391 11 C -0.212125 12 H 0.104580 13 H 0.108023 14 C -0.212125 15 H 0.108023 16 H 0.104580 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043210 4 C -0.043689 6 C -0.043689 8 C 0.043210 11 C 0.000478 14 C 0.000478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1204 Y= 0.5466 Z= 0.0000 Tot= 0.5597 N-N= 1.422028872834D+02 E-N=-2.403727938470D+02 KE=-2.140111102025D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 28.175 -6.958 55.510 0.000 0.000 63.284 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079139 -0.000059849 -0.000049553 2 1 -0.000040386 -0.000010457 -0.000012572 3 1 -0.000009064 0.000002654 0.000004189 4 6 -0.000069686 -0.000019455 -0.000000424 5 1 0.000011238 0.000020936 0.000001414 6 6 -0.000069686 -0.000019455 0.000000424 7 1 0.000011238 0.000020936 -0.000001414 8 6 0.000079139 -0.000059849 0.000049553 9 1 -0.000040386 -0.000010457 0.000012572 10 1 -0.000009064 0.000002654 -0.000004189 11 6 -0.000081430 0.000053893 0.000203580 12 1 0.000010522 0.000010722 -0.000017091 13 1 0.000099668 0.000001557 -0.000001656 14 6 -0.000081430 0.000053893 -0.000203580 15 1 0.000099668 0.000001557 0.000001656 16 1 0.000010522 0.000010722 0.000017091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203580 RMS 0.000058289 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 0.2494 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525150 -0.366919 1.419059 2 1 0 -1.503307 -0.029288 1.043473 3 1 0 -0.379702 -0.245054 2.501129 4 6 0 0.265024 -1.230140 0.703692 5 1 0 1.036639 -1.824026 1.219964 6 6 0 0.265024 -1.230140 -0.703692 7 1 0 1.036639 -1.824026 -1.219964 8 6 0 -0.525150 -0.366919 -1.419059 9 1 0 -1.503307 -0.029288 -1.043473 10 1 0 -0.379702 -0.245054 -2.501129 11 6 0 0.273536 1.494258 0.684475 12 1 0 -0.512705 2.022454 1.244587 13 1 0 1.199408 1.299942 1.245067 14 6 0 0.273536 1.494258 -0.684475 15 1 0 1.199408 1.299942 -1.245067 16 1 0 -0.512705 2.022454 -1.244587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100841 0.000000 3 H 1.098582 1.853053 0.000000 4 C 1.371595 2.164367 2.148684 0.000000 5 H 2.145224 3.115053 2.478014 1.102102 0.000000 6 C 2.423963 2.760728 3.414226 1.407384 2.156049 7 H 3.395113 3.846499 4.283189 2.156049 2.439929 8 C 2.838118 2.671114 3.924778 2.423963 3.395113 9 H 2.671114 2.086946 3.724680 2.760728 3.846499 10 H 3.924778 3.724680 5.002258 3.414226 4.283189 11 C 2.154412 2.367961 2.598492 2.724479 3.446750 12 H 2.395767 2.287222 2.595801 3.387742 4.146864 13 H 2.404745 3.018636 2.541318 2.750905 3.128307 14 C 2.920057 2.909324 3.687817 3.057682 3.901311 15 H 3.584703 3.782716 4.349091 3.327469 3.982720 16 H 3.578305 3.228956 4.380602 3.870403 4.823888 6 7 8 9 10 6 C 0.000000 7 H 1.102102 0.000000 8 C 1.371595 2.145224 0.000000 9 H 2.164367 3.115053 1.100841 0.000000 10 H 2.148684 2.478014 1.098582 1.853053 0.000000 11 C 3.057682 3.901311 2.920057 2.909324 3.687817 12 H 3.870403 4.823888 3.578305 3.228956 4.380602 13 H 3.327469 3.982720 3.584703 3.782716 4.349091 14 C 2.724479 3.446750 2.154412 2.367961 2.598492 15 H 2.750905 3.128307 2.404745 3.018636 2.541318 16 H 3.387742 4.146864 2.395767 2.287222 2.595801 11 12 13 14 15 11 C 0.000000 12 H 1.100405 0.000000 13 H 1.099665 1.858321 0.000000 14 C 1.368949 2.149056 2.148984 0.000000 15 H 2.148984 3.106724 2.490135 1.099665 0.000000 16 H 2.149056 2.489174 3.106724 1.100405 1.858321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3618432 3.8240599 2.4377766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0993617379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.006508 0.049891 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000041 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) = 0.110709565753 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=6.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.77D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.67D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=1.65D-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 -0.003704960 -0.010475963 0.003514671 2 1 0.000700630 0.000597875 -0.000091365 3 1 -0.000228829 -0.000343250 0.000177212 4 6 -0.000955064 0.000554967 0.002704305 5 1 0.000328171 0.000336445 -0.000176163 6 6 -0.000955064 0.000554967 -0.002704305 7 1 0.000328171 0.000336445 0.000176163 8 6 -0.003704960 -0.010475963 -0.003514671 9 1 0.000700630 0.000597875 0.000091365 10 1 -0.000228829 -0.000343250 -0.000177212 11 6 0.004251506 0.010505078 -0.002681970 12 1 -0.000060565 -0.000629978 0.000014201 13 1 -0.000330887 -0.000545174 0.000019495 14 6 0.004251506 0.010505078 0.002681970 15 1 -0.000330887 -0.000545174 -0.000019495 16 1 -0.000060565 -0.000629978 -0.000014201 ------------------------------------------------------------------- Cartesian Forces: Max 0.010505078 RMS 0.003428446 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 = 0.000017061 at pt 1 Maximum DWI gradient std dev = 0.027676647 at pt 22 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 0.24931 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530402 -0.383304 1.424441 2 1 0 -1.494750 -0.017423 1.040611 3 1 0 -0.384005 -0.252195 2.504984 4 6 0 0.263394 -1.229134 0.708018 5 1 0 1.043086 -1.818757 1.217274 6 6 0 0.263394 -1.229134 -0.708018 7 1 0 1.043086 -1.818757 -1.217274 8 6 0 -0.530402 -0.383304 -1.424441 9 1 0 -1.494750 -0.017423 -1.040611 10 1 0 -0.384005 -0.252195 -2.504984 11 6 0 0.280141 1.510364 0.679264 12 1 0 -0.516199 2.013618 1.247347 13 1 0 1.195503 1.290125 1.247226 14 6 0 0.280141 1.510364 -0.679264 15 1 0 1.195503 1.290125 -1.247226 16 1 0 -0.516199 2.013618 -1.247347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100528 0.000000 3 H 1.098269 1.852906 0.000000 4 C 1.363379 2.161003 2.145372 0.000000 5 H 2.139932 3.117150 2.479697 1.102232 0.000000 6 C 2.427534 2.759894 3.420075 1.416035 2.159241 7 H 3.393382 3.844926 4.283212 2.159241 2.434547 8 C 2.848882 2.672137 3.934336 2.427534 3.393382 9 H 2.672137 2.081221 3.722917 2.759894 3.844926 10 H 3.934336 3.722917 5.009967 3.420075 4.283212 11 C 2.190490 2.369587 2.623157 2.739700 3.457540 12 H 2.403497 2.263942 2.594809 3.378474 4.137556 13 H 2.410502 2.998306 2.540778 2.739752 3.112760 14 C 2.944237 2.905571 3.699613 3.070779 3.906659 15 H 3.594011 3.765812 4.353467 3.322420 3.970156 16 H 3.589413 3.212078 4.385359 3.866091 4.815893 6 7 8 9 10 6 C 0.000000 7 H 1.102232 0.000000 8 C 1.363379 2.139932 0.000000 9 H 2.161003 3.117150 1.100528 0.000000 10 H 2.145372 2.479697 1.098269 1.852906 0.000000 11 C 3.070779 3.906659 2.944237 2.905571 3.699613 12 H 3.866091 4.815893 3.589413 3.212078 4.385359 13 H 3.322420 3.970156 3.594011 3.765812 4.353467 14 C 2.739700 3.457540 2.190490 2.369587 2.623157 15 H 2.739752 3.112760 2.410502 2.998306 2.540778 16 H 3.378474 4.137556 2.403497 2.263942 2.594809 11 12 13 14 15 11 C 0.000000 12 H 1.100064 0.000000 13 H 1.099533 1.858323 0.000000 14 C 1.358529 2.144587 2.144238 0.000000 15 H 2.144238 3.110669 2.494451 1.099533 0.000000 16 H 2.144587 2.494695 3.110669 1.100064 1.858323 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3431171 3.7836400 2.4182311 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9512514377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000138 -0.000352 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000038 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) = 0.108383492596 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=5.83D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.93D-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=3.35D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.59D-08 Max=7.42D-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 -0.006010867 -0.016186192 0.005868448 2 1 0.000913693 0.000859599 -0.000109570 3 1 -0.000429689 -0.000735928 0.000367934 4 6 -0.001169390 0.000560482 0.003598285 5 1 0.000499755 0.000425390 -0.000256830 6 6 -0.001169390 0.000560482 -0.003598285 7 1 0.000499755 0.000425390 0.000256830 8 6 -0.006010867 -0.016186192 -0.005868448 9 1 0.000913693 0.000859599 0.000109570 10 1 -0.000429689 -0.000735928 -0.000367934 11 6 0.006814674 0.016528536 -0.004000281 12 1 -0.000134828 -0.000732353 0.000123993 13 1 -0.000483348 -0.000719534 0.000093645 14 6 0.006814674 0.016528536 0.004000281 15 1 -0.000483348 -0.000719534 -0.000093645 16 1 -0.000134828 -0.000732353 -0.000123993 ------------------------------------------------------------------- Cartesian Forces: Max 0.016528536 RMS 0.005350622 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 = 0.000017113 at pt 19 Maximum DWI gradient std dev = 0.020677764 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24925 NET REACTION COORDINATE UP TO THIS POINT = 0.49856 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536202 -0.399529 1.430355 2 1 0 -1.486655 -0.007214 1.038939 3 1 0 -0.389575 -0.262283 2.509832 4 6 0 0.262209 -1.228586 0.711605 5 1 0 1.049099 -1.814337 1.214515 6 6 0 0.262209 -1.228586 -0.711605 7 1 0 1.049099 -1.814337 -1.214515 8 6 0 -0.536202 -0.399529 -1.430355 9 1 0 -1.486655 -0.007214 -1.038939 10 1 0 -0.389575 -0.262283 -2.509832 11 6 0 0.286921 1.526888 0.675139 12 1 0 -0.518635 2.007001 1.249743 13 1 0 1.191827 1.282124 1.249386 14 6 0 0.286921 1.526888 -0.675139 15 1 0 1.191827 1.282124 -1.249386 16 1 0 -0.518635 2.007001 -1.249743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100218 0.000000 3 H 1.098001 1.852611 0.000000 4 C 1.356981 2.158106 2.142938 0.000000 5 H 2.135755 3.118745 2.481230 1.102370 0.000000 6 C 2.431622 2.759471 3.425816 1.423210 2.161536 7 H 3.392668 3.843670 4.283622 2.161536 2.429030 8 C 2.860710 2.674825 3.945302 2.431622 3.392668 9 H 2.674825 2.077878 3.723227 2.759471 3.843670 10 H 3.945302 3.723227 5.019663 3.425816 4.283622 11 C 2.226874 2.373055 2.650449 2.755826 3.469240 12 H 2.413362 2.244674 2.598870 3.371696 4.130576 13 H 2.418014 2.980092 2.544554 2.730763 3.099945 14 C 2.970138 2.904669 3.715214 3.084851 3.913501 15 H 3.604865 3.751412 4.360934 3.318635 3.959703 16 H 3.602030 3.198779 4.393257 3.863370 4.809676 6 7 8 9 10 6 C 0.000000 7 H 1.102370 0.000000 8 C 1.356981 2.135755 0.000000 9 H 2.158106 3.118745 1.100218 0.000000 10 H 2.142938 2.481230 1.098001 1.852611 0.000000 11 C 3.084851 3.913501 2.970138 2.904669 3.715214 12 H 3.863370 4.809676 3.602030 3.198779 4.393257 13 H 3.318635 3.959703 3.604865 3.751412 4.360934 14 C 2.755826 3.469240 2.226874 2.373055 2.650449 15 H 2.730763 3.099945 2.418014 2.980092 2.544554 16 H 3.371696 4.130576 2.413362 2.244674 2.598870 11 12 13 14 15 11 C 0.000000 12 H 1.099818 0.000000 13 H 1.099329 1.857721 0.000000 14 C 1.350278 2.141168 2.140691 0.000000 15 H 2.140691 3.113964 2.498771 1.099329 0.000000 16 H 2.141168 2.499487 3.113964 1.099818 1.857721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3214730 3.7400135 2.3968451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7695158428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000103 -0.000410 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 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) = 0.105400300225 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=8.73D-05 Max=6.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.52D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.69D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.73D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007208778 -0.018221666 0.007096333 2 1 0.000893486 0.000783701 -0.000020366 3 1 -0.000627751 -0.001150939 0.000525290 4 6 -0.000965264 0.000157261 0.003358423 5 1 0.000538631 0.000400768 -0.000283670 6 6 -0.000965264 0.000157261 -0.003358423 7 1 0.000538631 0.000400768 0.000283670 8 6 -0.007208778 -0.018221666 -0.007096333 9 1 0.000893486 0.000783701 0.000020366 10 1 -0.000627751 -0.001150939 -0.000525290 11 6 0.007862075 0.019157241 -0.003396301 12 1 -0.000066090 -0.000527696 0.000135730 13 1 -0.000426309 -0.000598669 0.000100301 14 6 0.007862075 0.019157241 0.003396301 15 1 -0.000426309 -0.000598669 -0.000100301 16 1 -0.000066090 -0.000527696 -0.000135730 ------------------------------------------------------------------- Cartesian Forces: Max 0.019157241 RMS 0.006095511 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 = 0.000012539 at pt 45 Maximum DWI gradient std dev = 0.012446867 at pt 25 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 = 0.24925 NET REACTION COORDINATE UP TO THIS POINT = 0.74781 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542404 -0.415551 1.436639 2 1 0 -1.479543 0.000651 1.038658 3 1 0 -0.396743 -0.275962 2.515725 4 6 0 0.261377 -1.228511 0.714471 5 1 0 1.054676 -1.810718 1.211746 6 6 0 0.261377 -1.228511 -0.714471 7 1 0 1.054676 -1.810718 -1.211746 8 6 0 -0.542404 -0.415551 -1.436639 9 1 0 -1.479543 0.000651 -1.038658 10 1 0 -0.396743 -0.275962 -2.515725 11 6 0 0.293810 1.543769 0.672153 12 1 0 -0.519668 2.003499 1.251774 13 1 0 1.189073 1.276703 1.251173 14 6 0 0.293810 1.543769 -0.672153 15 1 0 1.189073 1.276703 -1.251173 16 1 0 -0.519668 2.003499 -1.251774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099929 0.000000 3 H 1.097784 1.852214 0.000000 4 C 1.352217 2.155629 2.141258 0.000000 5 H 2.132540 3.119820 2.482429 1.102529 0.000000 6 C 2.436030 2.759547 3.431419 1.428942 2.163007 7 H 3.392800 3.842868 4.284405 2.163007 2.423491 8 C 2.873278 2.679281 3.957510 2.436030 3.392800 9 H 2.679281 2.077316 3.725937 2.759547 3.842868 10 H 3.957510 3.725937 5.031450 3.431419 4.284405 11 C 2.263323 2.379143 2.680866 2.772793 3.481761 12 H 2.426211 2.231183 2.609335 3.368177 4.126550 13 H 2.428196 2.965634 2.554344 2.724843 3.090596 14 C 2.997532 2.907382 3.735084 3.099890 3.921807 15 H 3.617467 3.740741 4.372082 3.316696 3.951734 16 H 3.616613 3.190429 4.405122 3.862906 4.805803 6 7 8 9 10 6 C 0.000000 7 H 1.102529 0.000000 8 C 1.352217 2.132540 0.000000 9 H 2.155629 3.119820 1.099929 0.000000 10 H 2.141258 2.482429 1.097784 1.852214 0.000000 11 C 3.099890 3.921807 2.997532 2.907382 3.735084 12 H 3.862906 4.805803 3.616613 3.190429 4.405122 13 H 3.316696 3.951734 3.617467 3.740741 4.372082 14 C 2.772793 3.481761 2.263323 2.379143 2.680866 15 H 2.724843 3.090596 2.428196 2.965634 2.554344 16 H 3.368177 4.126550 2.426211 2.231183 2.609335 11 12 13 14 15 11 C 0.000000 12 H 1.099572 0.000000 13 H 1.099128 1.856887 0.000000 14 C 1.344307 2.138830 2.138224 0.000000 15 H 2.138224 3.116532 2.502346 1.099128 0.000000 16 H 2.138830 2.503548 3.116532 1.099572 1.856887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.2973539 3.6932055 2.3737372 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5519152207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000075 -0.000453 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 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) = 0.102248494332 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=7.77D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.49D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.28D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.05D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.94D-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 -0.007469139 -0.017988177 0.007354790 2 1 0.000749229 0.000561369 0.000106277 3 1 -0.000779983 -0.001507509 0.000623319 4 6 -0.000663547 -0.000278901 0.002665145 5 1 0.000491471 0.000314700 -0.000277039 6 6 -0.000663547 -0.000278901 -0.002665145 7 1 0.000491471 0.000314700 0.000277039 8 6 -0.007469139 -0.017988177 -0.007354790 9 1 0.000749229 0.000561369 -0.000106277 10 1 -0.000779983 -0.001507509 -0.000623319 11 6 0.007927351 0.019430870 -0.002378220 12 1 0.000047261 -0.000194138 0.000121506 13 1 -0.000302643 -0.000338213 0.000083060 14 6 0.007927351 0.019430870 0.002378220 15 1 -0.000302643 -0.000338213 -0.000083060 16 1 0.000047261 -0.000194138 -0.000121506 ------------------------------------------------------------------- Cartesian Forces: Max 0.019430870 RMS 0.006096366 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= -0.0028073450 Current lowest Hessian eigenvalue = 0.0001583029 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007663 at pt 34 Maximum DWI gradient std dev = 0.009332769 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 = 0.24924 NET REACTION COORDINATE UP TO THIS POINT = 0.99705 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548814 -0.431306 1.443087 2 1 0 -1.473639 0.006106 1.039821 3 1 0 -0.405506 -0.293442 2.522547 4 6 0 0.260803 -1.228819 0.716712 5 1 0 1.059648 -1.807995 1.209019 6 6 0 0.260803 -1.228819 -0.716712 7 1 0 1.059648 -1.807995 -1.209019 8 6 0 -0.548814 -0.431306 -1.443087 9 1 0 -1.473639 0.006106 -1.039821 10 1 0 -0.405506 -0.293442 -2.522547 11 6 0 0.300725 1.560840 0.670068 12 1 0 -0.519255 2.003364 1.253463 13 1 0 1.187366 1.274135 1.252608 14 6 0 0.300725 1.560840 -0.670068 15 1 0 1.187366 1.274135 -1.252608 16 1 0 -0.519255 2.003364 -1.253463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099661 0.000000 3 H 1.097624 1.851787 0.000000 4 C 1.348750 2.153538 2.140078 0.000000 5 H 2.130073 3.120438 2.483124 1.102708 0.000000 6 C 2.440541 2.760206 3.436815 1.433425 2.163802 7 H 3.393536 3.842628 4.285455 2.163802 2.418037 8 C 2.886174 2.685417 3.970617 2.440541 3.393536 9 H 2.685417 2.079643 3.731100 2.760206 3.842628 10 H 3.970617 3.731100 5.045094 3.436815 4.285455 11 C 2.299548 2.387946 2.714554 2.790334 3.495065 12 H 2.442223 2.223855 2.626563 3.368026 4.125696 13 H 2.441134 2.955355 2.570464 2.722220 3.085083 14 C 3.025854 2.913639 3.758979 3.115598 3.931410 15 H 3.631752 3.734177 4.387065 3.316854 3.946574 16 H 3.633164 3.187325 4.421144 3.864853 4.804499 6 7 8 9 10 6 C 0.000000 7 H 1.102708 0.000000 8 C 1.348750 2.130073 0.000000 9 H 2.153538 3.120438 1.099661 0.000000 10 H 2.140078 2.483124 1.097624 1.851787 0.000000 11 C 3.115598 3.931410 3.025854 2.913639 3.758979 12 H 3.864853 4.804499 3.633164 3.187325 4.421144 13 H 3.316854 3.946574 3.631752 3.734177 4.387065 14 C 2.790334 3.495065 2.299548 2.387946 2.714554 15 H 2.722220 3.085083 2.441134 2.955355 2.570464 16 H 3.368026 4.125696 2.442223 2.223855 2.626563 11 12 13 14 15 11 C 0.000000 12 H 1.099339 0.000000 13 H 1.098947 1.855891 0.000000 14 C 1.340137 2.137328 2.136590 0.000000 15 H 2.136590 3.118449 2.505216 1.098947 0.000000 16 H 2.137328 2.506926 3.118449 1.099339 1.855891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.2717763 3.6440239 2.3493840 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3042590656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000037 -0.000489 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 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) = 0.992037648248E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.98D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.38D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=3.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007075042 -0.016599424 0.006947909 2 1 0.000568259 0.000322705 0.000221495 3 1 -0.000869517 -0.001755365 0.000654327 4 6 -0.000430485 -0.000589115 0.001941005 5 1 0.000401861 0.000208773 -0.000250852 6 6 -0.000430485 -0.000589115 -0.001941005 7 1 0.000401861 0.000208773 0.000250852 8 6 -0.007075042 -0.016599424 -0.006947909 9 1 0.000568259 0.000322705 -0.000221495 10 1 -0.000869517 -0.001755365 -0.000654327 11 6 0.007419924 0.018338355 -0.001502381 12 1 0.000153972 0.000134508 0.000098082 13 1 -0.000168972 -0.000060437 0.000059044 14 6 0.007419924 0.018338355 0.001502381 15 1 -0.000168972 -0.000060437 -0.000059044 16 1 0.000153972 0.000134508 -0.000098082 ------------------------------------------------------------------- Cartesian Forces: Max 0.018338355 RMS 0.005689445 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 = 0.000004249 at pt 34 Maximum DWI gradient std dev = 0.007200988 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 = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 1.24631 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555254 -0.446760 1.449513 2 1 0 -1.468962 0.009382 1.042350 3 1 0 -0.415711 -0.314608 2.530074 4 6 0 0.260393 -1.229424 0.718443 5 1 0 1.063878 -1.806241 1.206382 6 6 0 0.260393 -1.229424 -0.718443 7 1 0 1.063878 -1.806241 -1.206382 8 6 0 -0.555254 -0.446760 -1.449513 9 1 0 -1.468962 0.009382 -1.042350 10 1 0 -0.415711 -0.314608 -2.530074 11 6 0 0.307591 1.577966 0.668630 12 1 0 -0.517495 2.006526 1.254840 13 1 0 1.186711 1.274407 1.253725 14 6 0 0.307591 1.577966 -0.668630 15 1 0 1.186711 1.274407 -1.253725 16 1 0 -0.517495 2.006526 -1.254840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099414 0.000000 3 H 1.097519 1.851386 0.000000 4 C 1.346219 2.151796 2.139161 0.000000 5 H 2.128119 3.120685 2.483206 1.102902 0.000000 6 C 2.444969 2.761468 3.441928 1.436887 2.164084 7 H 3.394637 3.842990 4.286637 2.164084 2.412765 8 C 2.899026 2.693012 3.984225 2.444969 3.394637 9 H 2.693012 2.084701 3.738519 2.761468 3.842990 10 H 3.984225 3.738519 5.060148 3.441928 4.286637 11 C 2.335336 2.399222 2.751359 2.808228 3.509132 12 H 2.461287 2.222392 2.650329 3.371083 4.127988 13 H 2.456662 2.949163 2.592641 2.722822 3.083459 14 C 3.054594 2.923021 3.786385 3.131715 3.942144 15 H 3.647513 3.731601 4.405662 3.319138 3.944313 16 H 3.651515 3.189194 4.441126 3.869151 4.805783 6 7 8 9 10 6 C 0.000000 7 H 1.102902 0.000000 8 C 1.346219 2.128119 0.000000 9 H 2.151796 3.120685 1.099414 0.000000 10 H 2.139161 2.483206 1.097519 1.851386 0.000000 11 C 3.131715 3.942144 3.054594 2.923021 3.786385 12 H 3.869151 4.805783 3.651515 3.189194 4.441126 13 H 3.319138 3.944313 3.647513 3.731601 4.405662 14 C 2.808228 3.509132 2.335336 2.399222 2.751359 15 H 2.722822 3.083459 2.456662 2.949163 2.592641 16 H 3.371083 4.127988 2.461287 2.222392 2.650329 11 12 13 14 15 11 C 0.000000 12 H 1.099124 0.000000 13 H 1.098788 1.854809 0.000000 14 C 1.337261 2.136392 2.135521 0.000000 15 H 2.135521 3.119810 2.507450 1.098788 0.000000 16 H 2.136392 2.509680 3.119810 1.099124 1.854809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.2457511 3.5932972 2.3242544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0340330383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000004 -0.000517 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000036 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) = 0.964015946131E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=5.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=6.30D-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=8.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.70D-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 -0.006321007 -0.014738885 0.006180981 2 1 0.000404731 0.000134579 0.000301383 3 1 -0.000894401 -0.001874613 0.000624809 4 6 -0.000292347 -0.000764584 0.001348057 5 1 0.000300073 0.000105905 -0.000216001 6 6 -0.000292347 -0.000764584 -0.001348057 7 1 0.000300073 0.000105905 0.000216001 8 6 -0.006321007 -0.014738885 -0.006180981 9 1 0.000404731 0.000134579 -0.000301383 10 1 -0.000894401 -0.001874613 -0.000624809 11 6 0.006631394 0.016583501 -0.000909717 12 1 0.000227670 0.000388156 0.000074574 13 1 -0.000056113 0.000165941 0.000037932 14 6 0.006631394 0.016583501 0.000909717 15 1 -0.000056113 0.000165941 -0.000037932 16 1 0.000227670 0.000388156 -0.000074574 ------------------------------------------------------------------- Cartesian Forces: Max 0.016583501 RMS 0.005095188 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 = 0.000002108 at pt 34 Maximum DWI gradient std dev = 0.005664375 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 = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 1.49559 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561592 -0.461908 1.455777 2 1 0 -1.465350 0.010914 1.046058 3 1 0 -0.427085 -0.339041 2.538017 4 6 0 0.260071 -1.230269 0.719773 5 1 0 1.067279 -1.805514 1.203871 6 6 0 0.260071 -1.230269 -0.719773 7 1 0 1.067279 -1.805514 -1.203871 8 6 0 -0.561592 -0.461908 -1.455777 9 1 0 -1.465350 0.010914 -1.046058 10 1 0 -0.427085 -0.339041 -2.538017 11 6 0 0.314350 1.595067 0.667625 12 1 0 -0.514600 2.012658 1.255939 13 1 0 1.187008 1.277267 1.254576 14 6 0 0.314350 1.595067 -0.667625 15 1 0 1.187008 1.277267 -1.254576 16 1 0 -0.514600 2.012658 -1.255939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099186 0.000000 3 H 1.097466 1.851055 0.000000 4 C 1.344325 2.150366 2.138336 0.000000 5 H 2.126488 3.120661 2.482662 1.103105 0.000000 6 C 2.449189 2.763290 3.446689 1.439546 2.164000 7 H 3.395912 3.843930 4.287819 2.164000 2.407741 8 C 2.911554 2.701762 3.997947 2.449189 3.395912 9 H 2.701762 2.092115 3.747806 2.763290 3.843930 10 H 3.997947 3.747806 5.076034 3.446689 4.287819 11 C 2.370571 2.412484 2.790854 2.826338 3.523976 12 H 2.483067 2.225972 2.679901 3.377005 4.133218 13 H 2.474432 2.946545 2.620109 2.726346 3.085522 14 C 3.083384 2.934890 3.816627 3.148070 3.953903 15 H 3.664470 3.732501 4.427359 3.323402 3.944849 16 H 3.671388 3.195323 4.464555 3.875581 4.809516 6 7 8 9 10 6 C 0.000000 7 H 1.103105 0.000000 8 C 1.344325 2.126488 0.000000 9 H 2.150366 3.120661 1.099186 0.000000 10 H 2.138336 2.482662 1.097466 1.851055 0.000000 11 C 3.148070 3.953903 3.083384 2.934890 3.816627 12 H 3.875581 4.809516 3.671388 3.195323 4.464555 13 H 3.323402 3.944849 3.664470 3.732501 4.427359 14 C 2.826338 3.523976 2.370571 2.412484 2.790854 15 H 2.726346 3.085522 2.474432 2.946545 2.620109 16 H 3.377005 4.133218 2.483067 2.225972 2.679901 11 12 13 14 15 11 C 0.000000 12 H 1.098933 0.000000 13 H 1.098653 1.853718 0.000000 14 C 1.335250 2.135799 2.134803 0.000000 15 H 2.134803 3.120730 2.509151 1.098653 0.000000 16 H 2.135799 2.511878 3.120730 1.098933 1.853718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.2201042 3.5417088 2.2987240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7485253351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000045 -0.000537 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000030 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) = 0.938971860461E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=8.08D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005435790 -0.012783068 0.005285304 2 1 0.000282021 0.000013310 0.000341509 3 1 -0.000864260 -0.001871605 0.000550577 4 6 -0.000223519 -0.000853681 0.000911052 5 1 0.000204794 0.000017033 -0.000179832 6 6 -0.000223519 -0.000853681 -0.000911052 7 1 0.000204794 0.000017033 0.000179832 8 6 -0.005435790 -0.012783068 -0.005285304 9 1 0.000282021 0.000013310 -0.000341509 10 1 -0.000864260 -0.001871605 -0.000550577 11 6 0.005748940 0.014612183 -0.000550803 12 1 0.000263783 0.000547854 0.000054049 13 1 0.000024032 0.000317973 0.000022379 14 6 0.005748940 0.014612183 0.000550803 15 1 0.000024032 0.000317973 -0.000022379 16 1 0.000263783 0.000547854 -0.000054049 ------------------------------------------------------------------- Cartesian Forces: Max 0.014612183 RMS 0.004447219 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 = 0.000000825 at pt 34 Maximum DWI gradient std dev = 0.004648142 at pt 71 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 1.74490 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567752 -0.476773 1.461794 2 1 0 -1.462536 0.011195 1.050698 3 1 0 -0.439293 -0.366106 2.546069 4 6 0 0.259783 -1.231342 0.720794 5 1 0 1.069820 -1.805852 1.201499 6 6 0 0.259783 -1.231342 -0.720794 7 1 0 1.069820 -1.805852 -1.201499 8 6 0 -0.567752 -0.476773 -1.461794 9 1 0 -1.462536 0.011195 -1.050698 10 1 0 -0.439293 -0.366106 -2.546069 11 6 0 0.320965 1.612129 0.666897 12 1 0 -0.510828 2.021318 1.256794 13 1 0 1.188096 1.282339 1.255215 14 6 0 0.320965 1.612129 -0.666897 15 1 0 1.188096 1.282339 -1.255215 16 1 0 -0.510828 2.021318 -1.256794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098978 0.000000 3 H 1.097453 1.850816 0.000000 4 C 1.342858 2.149213 2.137515 0.000000 5 H 2.125052 3.120454 2.481564 1.103313 0.000000 6 C 2.453136 2.765586 3.451049 1.441589 2.163662 7 H 3.397237 3.845371 4.288888 2.163662 2.402998 8 C 2.923587 2.711340 4.011448 2.453136 3.397237 9 H 2.711340 2.101395 3.758472 2.765586 3.845371 10 H 4.011448 3.758472 5.092139 3.451049 4.288888 11 C 2.405242 2.427173 2.832437 2.844639 3.539658 12 H 2.507135 2.233567 2.714249 3.385400 4.141104 13 H 2.494023 2.946775 2.651806 2.732391 3.090922 14 C 3.112017 2.948558 3.848968 3.164610 3.966646 15 H 3.682338 3.736160 4.451464 3.329410 3.947956 16 H 3.692481 3.204818 4.490733 3.883876 4.815484 6 7 8 9 10 6 C 0.000000 7 H 1.103313 0.000000 8 C 1.342858 2.125052 0.000000 9 H 2.149213 3.120454 1.098978 0.000000 10 H 2.137515 2.481564 1.097453 1.850816 0.000000 11 C 3.164610 3.966646 3.112017 2.948558 3.848968 12 H 3.883876 4.815484 3.692481 3.204818 4.490733 13 H 3.329410 3.947956 3.682338 3.736160 4.451464 14 C 2.844639 3.539658 2.405242 2.427173 2.832437 15 H 2.732391 3.090922 2.494023 2.946775 2.651806 16 H 3.385400 4.141104 2.507135 2.233567 2.714249 11 12 13 14 15 11 C 0.000000 12 H 1.098769 0.000000 13 H 1.098542 1.852683 0.000000 14 C 1.333793 2.135392 2.134289 0.000000 15 H 2.134289 3.121317 2.510430 1.098542 0.000000 16 H 2.135392 2.513587 3.121317 1.098769 1.852683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1954177 3.4897063 2.2730353 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4536103225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000079 -0.000545 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 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) = 0.917025188052E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=7.42D-06 Max=4.82D-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=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.91D-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 -0.004558109 -0.010919895 0.004399493 2 1 0.000201013 -0.000052652 0.000348086 3 1 -0.000794291 -0.001769568 0.000451108 4 6 -0.000196210 -0.000906887 0.000606814 5 1 0.000125345 -0.000053531 -0.000146629 6 6 -0.000196210 -0.000906887 -0.000606814 7 1 0.000125345 -0.000053531 0.000146629 8 6 -0.004558109 -0.010919895 -0.004399493 9 1 0.000201013 -0.000052652 -0.000348086 10 1 -0.000794291 -0.001769568 -0.000451108 11 6 0.004880740 0.012676585 -0.000342220 12 1 0.000269411 0.000625145 0.000037201 13 1 0.000072101 0.000400803 0.000011890 14 6 0.004880740 0.012676585 0.000342220 15 1 0.000072101 0.000400803 -0.000011890 16 1 0.000269411 0.000625145 -0.000037201 ------------------------------------------------------------------- Cartesian Forces: Max 0.012676585 RMS 0.003819035 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 = 0.000000083 at pt 34 Maximum DWI gradient std dev = 0.004174985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 1.99423 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573692 -0.491389 1.467512 2 1 0 -1.460244 0.010639 1.056013 3 1 0 -0.451979 -0.395048 2.553947 4 6 0 0.259487 -1.232676 0.721582 5 1 0 1.071528 -1.807277 1.199266 6 6 0 0.259487 -1.232676 -0.721582 7 1 0 1.071528 -1.807277 -1.199266 8 6 0 -0.573692 -0.491389 -1.467512 9 1 0 -1.460244 0.010639 -1.056013 10 1 0 -0.451979 -0.395048 -2.553947 11 6 0 0.327417 1.629193 0.666345 12 1 0 -0.506421 2.032082 1.257434 13 1 0 1.189793 1.289230 1.255694 14 6 0 0.327417 1.629193 -0.666345 15 1 0 1.189793 1.289230 -1.255694 16 1 0 -0.506421 2.032082 -1.257434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098789 0.000000 3 H 1.097468 1.850672 0.000000 4 C 1.341680 2.148290 2.136672 0.000000 5 H 2.123739 3.120129 2.480045 1.103521 0.000000 6 C 2.456793 2.768240 3.454982 1.443165 2.163154 7 H 3.398531 3.847203 4.289764 2.163154 2.398532 8 C 2.935024 2.721431 4.024454 2.456793 3.398531 9 H 2.721431 2.112026 3.770012 2.768240 3.847203 10 H 4.024454 3.770012 5.107895 3.454982 4.289764 11 C 2.439412 2.442803 2.875422 2.863208 3.556266 12 H 2.533094 2.244232 2.752249 3.395939 4.151383 13 H 2.515025 2.949129 2.686573 2.740576 3.099279 14 C 3.140416 2.963438 3.882692 3.181392 3.980393 15 H 3.700856 3.741855 4.477229 3.336930 3.953375 16 H 3.714533 3.216837 4.518910 3.893811 4.823481 6 7 8 9 10 6 C 0.000000 7 H 1.103521 0.000000 8 C 1.341680 2.123739 0.000000 9 H 2.148290 3.120129 1.098789 0.000000 10 H 2.136672 2.480045 1.097468 1.850672 0.000000 11 C 3.181392 3.980393 3.140416 2.963438 3.882692 12 H 3.893811 4.823481 3.714533 3.216837 4.518910 13 H 3.336930 3.953375 3.700856 3.741855 4.477229 14 C 2.863208 3.556266 2.439412 2.442803 2.875422 15 H 2.740576 3.099279 2.515025 2.949129 2.686573 16 H 3.395939 4.151383 2.533094 2.244232 2.752249 11 12 13 14 15 11 C 0.000000 12 H 1.098632 0.000000 13 H 1.098453 1.851749 0.000000 14 C 1.332691 2.135072 2.133894 0.000000 15 H 2.133894 3.121663 2.511388 1.098453 0.000000 16 H 2.135072 2.514867 3.121663 1.098632 1.851749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1720716 3.4374961 2.2473043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1533561524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000104 -0.000541 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000011 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) = 0.898069503854E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.71D-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=1.35D-08 Max=5.84D-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 -0.003753771 -0.009228841 0.003588584 2 1 0.000151387 -0.000083571 0.000330911 3 1 -0.000700084 -0.001598933 0.000344622 4 6 -0.000193522 -0.000958847 0.000402219 5 1 0.000064628 -0.000105068 -0.000118243 6 6 -0.000193522 -0.000958847 -0.000402219 7 1 0.000064628 -0.000105068 0.000118243 8 6 -0.003753771 -0.009228841 -0.003588584 9 1 0.000151387 -0.000083571 -0.000330911 10 1 -0.000700084 -0.001598933 -0.000344622 11 6 0.004081325 0.010900565 -0.000220160 12 1 0.000255240 0.000643140 0.000024049 13 1 0.000094797 0.000431555 0.000005095 14 6 0.004081325 0.010900565 0.000220160 15 1 0.000094797 0.000431555 -0.000005095 16 1 0.000255240 0.000643140 -0.000024049 ------------------------------------------------------------------- Cartesian Forces: Max 0.010900565 RMS 0.003245481 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 = 0.000000366 at pt 29 Maximum DWI gradient std dev = 0.004254979 at pt 72 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 2.24358 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579386 -0.505787 1.472898 2 1 0 -1.458250 0.009509 1.061761 3 1 0 -0.464792 -0.425071 2.561411 4 6 0 0.259145 -1.234355 0.722195 5 1 0 1.072465 -1.809791 1.197162 6 6 0 0.259145 -1.234355 -0.722195 7 1 0 1.072465 -1.809791 -1.197162 8 6 0 -0.579386 -0.505787 -1.472898 9 1 0 -1.458250 0.009509 -1.061761 10 1 0 -0.464792 -0.425071 -2.561411 11 6 0 0.333698 1.646341 0.665909 12 1 0 -0.501575 2.044617 1.257888 13 1 0 1.191928 1.297608 1.256051 14 6 0 0.333698 1.646341 -0.665909 15 1 0 1.191928 1.297608 -1.256051 16 1 0 -0.501575 2.044617 -1.257888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098620 0.000000 3 H 1.097500 1.850613 0.000000 4 C 1.340709 2.147544 2.135823 0.000000 5 H 2.122515 3.119728 2.478263 1.103725 0.000000 6 C 2.460159 2.771127 3.458482 1.444391 2.162533 7 H 3.399744 3.849299 4.290393 2.162533 2.394323 8 C 2.945797 2.731745 4.036743 2.460159 3.399744 9 H 2.731745 2.123523 3.781956 2.771127 3.849299 10 H 4.036743 3.781956 5.122822 3.458482 4.290393 11 C 2.473179 2.459064 2.919120 2.882210 3.573914 12 H 2.560634 2.257290 2.792828 3.408419 4.163863 13 H 2.537087 2.953030 2.723290 2.750622 3.110253 14 C 3.168576 2.979117 3.917132 3.198562 3.995205 15 H 3.719806 3.748986 4.503927 3.345800 3.960866 16 H 3.737354 3.230737 4.548379 3.905263 4.833357 6 7 8 9 10 6 C 0.000000 7 H 1.103725 0.000000 8 C 1.340709 2.122515 0.000000 9 H 2.147544 3.119728 1.098620 0.000000 10 H 2.135823 2.478263 1.097500 1.850613 0.000000 11 C 3.198562 3.995205 3.168576 2.979117 3.917132 12 H 3.905263 4.833357 3.737354 3.230737 4.548379 13 H 3.345800 3.960866 3.719806 3.748986 4.503927 14 C 2.882210 3.573914 2.473179 2.459064 2.919120 15 H 2.750622 3.110253 2.537087 2.953030 2.723290 16 H 3.408419 4.163863 2.560634 2.257290 2.792828 11 12 13 14 15 11 C 0.000000 12 H 1.098519 0.000000 13 H 1.098381 1.850939 0.000000 14 C 1.331817 2.134783 2.133566 0.000000 15 H 2.133566 3.121836 2.512103 1.098381 0.000000 16 H 2.134783 2.515775 3.121836 1.098519 1.850939 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1503226 3.3850908 2.2215513 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8501839397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000118 -0.000520 0.000000 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) = 0.881881664558E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-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=6.64D-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 -0.003044482 -0.007732273 0.002873436 2 1 0.000120760 -0.000096884 0.000299108 3 1 -0.000594702 -0.001389793 0.000245031 4 6 -0.000206607 -0.001026822 0.000267054 5 1 0.000021652 -0.000139107 -0.000094831 6 6 -0.000206607 -0.001026822 -0.000267054 7 1 0.000021652 -0.000139107 0.000094831 8 6 -0.003044482 -0.007732273 -0.002873436 9 1 0.000120760 -0.000096884 -0.000299108 10 1 -0.000594702 -0.001389793 -0.000245031 11 6 0.003372494 0.009331837 -0.000145937 12 1 0.000230733 0.000624429 0.000014387 13 1 0.000100152 0.000428614 0.000000761 14 6 0.003372494 0.009331837 0.000145937 15 1 0.000100152 0.000428614 -0.000000761 16 1 0.000230733 0.000624429 -0.000014387 ------------------------------------------------------------------- Cartesian Forces: Max 0.009331837 RMS 0.002739257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000529 at pt 68 Maximum DWI gradient std dev = 0.004755759 at pt 72 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 2.49293 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584808 -0.519983 1.477915 2 1 0 -1.456416 0.007910 1.067718 3 1 0 -0.477387 -0.455384 2.568271 4 6 0 0.258713 -1.236506 0.722677 5 1 0 1.072716 -1.813387 1.195177 6 6 0 0.258713 -1.236506 -0.722677 7 1 0 1.072716 -1.813387 -1.195177 8 6 0 -0.584808 -0.519983 -1.477915 9 1 0 -1.456416 0.007910 -1.067718 10 1 0 -0.477387 -0.455384 -2.568271 11 6 0 0.339798 1.663678 0.665549 12 1 0 -0.496430 2.058709 1.258185 13 1 0 1.194350 1.307233 1.256316 14 6 0 0.339798 1.663678 -0.665549 15 1 0 1.194350 1.307233 -1.256316 16 1 0 -0.496430 2.058709 -1.258185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098469 0.000000 3 H 1.097537 1.850621 0.000000 4 C 1.339894 2.146925 2.134997 0.000000 5 H 2.121372 3.119275 2.476364 1.103925 0.000000 6 C 2.463238 2.774122 3.461551 1.445355 2.161842 7 H 3.400838 3.851535 4.290750 2.161842 2.390354 8 C 2.955831 2.742011 4.048128 2.463238 3.400838 9 H 2.742011 2.135436 3.793884 2.774122 3.851535 10 H 4.048128 3.793884 5.136543 3.461551 4.290750 11 C 2.506633 2.475822 2.962865 2.901879 3.592722 12 H 2.589546 2.272362 2.835023 3.422784 4.178435 13 H 2.559927 2.958102 2.760933 2.762389 3.123588 14 C 3.196516 2.995358 3.951685 3.216335 4.011166 15 H 3.739003 3.757118 4.530894 3.355956 3.970250 16 H 3.760813 3.246102 4.578515 3.918226 4.845032 6 7 8 9 10 6 C 0.000000 7 H 1.103925 0.000000 8 C 1.339894 2.121372 0.000000 9 H 2.146925 3.119275 1.098469 0.000000 10 H 2.134997 2.476364 1.097537 1.850621 0.000000 11 C 3.216335 4.011166 3.196516 2.995358 3.951685 12 H 3.918226 4.845032 3.760813 3.246102 4.578515 13 H 3.355956 3.970250 3.739003 3.757118 4.530894 14 C 2.901879 3.592722 2.506633 2.475822 2.962865 15 H 2.762389 3.123588 2.559927 2.958102 2.760933 16 H 3.422784 4.178435 2.589546 2.272362 2.835023 11 12 13 14 15 11 C 0.000000 12 H 1.098429 0.000000 13 H 1.098325 1.850259 0.000000 14 C 1.331099 2.134498 2.133279 0.000000 15 H 2.133279 3.121886 2.512633 1.098325 0.000000 16 H 2.134498 2.516370 3.121886 1.098429 1.850259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1303800 3.3323782 2.1957387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5453132018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000121 -0.000481 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 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) = 0.868180219308E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=3.57D-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=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.19D-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 -0.002431256 -0.006426836 0.002254802 2 1 0.000099727 -0.000102980 0.000259485 3 1 -0.000487987 -0.001167554 0.000161062 4 6 -0.000229472 -0.001113995 0.000177703 5 1 -0.000006665 -0.000158833 -0.000075633 6 6 -0.000229472 -0.001113995 -0.000177703 7 1 -0.000006665 -0.000158833 0.000075633 8 6 -0.002431256 -0.006426836 -0.002254802 9 1 0.000099727 -0.000102980 -0.000259485 10 1 -0.000487987 -0.001167554 -0.000161062 11 6 0.002758234 0.007977528 -0.000098409 12 1 0.000202427 0.000586004 0.000007790 13 1 0.000094992 0.000406667 -0.000001962 14 6 0.002758234 0.007977528 0.000098409 15 1 0.000094992 0.000406667 0.000001962 16 1 0.000202427 0.000586004 -0.000007790 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977528 RMS 0.002302065 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 = 0.000000610 at pt 68 Maximum DWI gradient std dev = 0.005437934 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 2.74228 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589913 -0.533961 1.482514 2 1 0 -1.454671 0.005834 1.073666 3 1 0 -0.489429 -0.485227 2.574390 4 6 0 0.258143 -1.239295 0.723060 5 1 0 1.072366 -1.818063 1.193314 6 6 0 0.258143 -1.239295 -0.723060 7 1 0 1.072366 -1.818063 -1.193314 8 6 0 -0.589913 -0.533961 -1.482514 9 1 0 -1.454671 0.005834 -1.073666 10 1 0 -0.489429 -0.485227 -2.574390 11 6 0 0.345702 1.681314 0.665246 12 1 0 -0.491089 2.074239 1.258356 13 1 0 1.196934 1.317949 1.256510 14 6 0 0.345702 1.681314 -0.665246 15 1 0 1.196934 1.317949 -1.256510 16 1 0 -0.491089 2.074239 -1.258356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098336 0.000000 3 H 1.097573 1.850678 0.000000 4 C 1.339204 2.146394 2.134223 0.000000 5 H 2.120313 3.118787 2.474475 1.104115 0.000000 6 C 2.466019 2.777104 3.464197 1.446119 2.161115 7 H 3.401786 3.853793 4.290833 2.161115 2.386628 8 C 2.965028 2.751952 4.058441 2.466019 3.401786 9 H 2.751952 2.147332 3.805411 2.777104 3.853793 10 H 4.058441 3.805411 5.148781 3.464197 4.290833 11 C 2.539831 2.493067 3.006024 2.922493 3.612829 12 H 2.619679 2.289300 2.877988 3.439098 4.195072 13 H 2.583306 2.964134 2.798584 2.775859 3.139121 14 C 3.224234 3.012041 3.985798 3.234967 4.028390 15 H 3.758276 3.765949 4.557528 3.367420 3.981422 16 H 3.784816 3.262684 4.608775 3.932793 4.858507 6 7 8 9 10 6 C 0.000000 7 H 1.104115 0.000000 8 C 1.339204 2.120313 0.000000 9 H 2.146394 3.118787 1.098336 0.000000 10 H 2.134223 2.474475 1.097573 1.850678 0.000000 11 C 3.234967 4.028390 3.224234 3.012041 3.985798 12 H 3.932793 4.858507 3.784816 3.262684 4.608775 13 H 3.367420 3.981422 3.758276 3.765949 4.557528 14 C 2.922493 3.612829 2.539831 2.493067 3.006024 15 H 2.775859 3.139121 2.583306 2.964134 2.798584 16 H 3.439098 4.195072 2.619679 2.289300 2.877988 11 12 13 14 15 11 C 0.000000 12 H 1.098357 0.000000 13 H 1.098282 1.849703 0.000000 14 C 1.330491 2.134210 2.133020 0.000000 15 H 2.133020 3.121849 2.513019 1.098282 0.000000 16 H 2.134210 2.516711 3.121849 1.098357 1.849703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.1124554 3.2791988 2.1698073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2393066177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000113 -0.000422 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 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) = 0.856657662231E-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=1.39D-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=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.50D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.16D-07 Max=4.09D-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=7.16D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-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 -0.001907897 -0.005300442 0.001727566 2 1 0.000083241 -0.000105807 0.000216643 3 1 -0.000387131 -0.000951523 0.000096748 4 6 -0.000256280 -0.001213775 0.000117561 5 1 -0.000024285 -0.000168459 -0.000059653 6 6 -0.000256280 -0.001213775 -0.000117561 7 1 -0.000024285 -0.000168459 0.000059653 8 6 -0.001907897 -0.005300442 -0.001727566 9 1 0.000083241 -0.000105807 -0.000216643 10 1 -0.000387131 -0.000951523 -0.000096748 11 6 0.002234047 0.006825507 -0.000066479 12 1 0.000174126 0.000538822 0.000003622 13 1 0.000084178 0.000375679 -0.000003599 14 6 0.002234047 0.006825507 0.000066479 15 1 0.000084178 0.000375679 0.000003599 16 1 0.000174126 0.000538822 -0.000003622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825507 RMS 0.001930954 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 = 0.000000618 at pt 68 Maximum DWI gradient std dev = 0.006066082 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 2.99162 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594642 -0.547666 1.486634 2 1 0 -1.452975 0.003243 1.079380 3 1 0 -0.500602 -0.513891 2.579678 4 6 0 0.257388 -1.242911 0.723364 5 1 0 1.071471 -1.823855 1.191591 6 6 0 0.257388 -1.242911 -0.723364 7 1 0 1.071471 -1.823855 -1.191591 8 6 0 -0.594642 -0.547666 -1.486634 9 1 0 -1.452975 0.003243 -1.079380 10 1 0 -0.500602 -0.513891 -2.579678 11 6 0 0.351378 1.699344 0.664984 12 1 0 -0.485635 2.091138 1.258427 13 1 0 1.199564 1.329657 1.256647 14 6 0 0.351378 1.699344 -0.664984 15 1 0 1.199564 1.329657 -1.256647 16 1 0 -0.485635 2.091138 -1.258427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098222 0.000000 3 H 1.097602 1.850766 0.000000 4 C 1.338619 2.145924 2.133523 0.000000 5 H 2.119349 3.118285 2.472691 1.104293 0.000000 6 C 2.468484 2.779952 3.466426 1.446729 2.160389 7 H 3.402570 3.855960 4.290675 2.160389 2.383183 8 C 2.973267 2.761279 4.067539 2.468484 3.402570 9 H 2.761279 2.158760 3.816169 2.779952 3.855960 10 H 4.067539 3.816169 5.159356 3.466426 4.290675 11 C 2.572764 2.510811 3.048005 2.944335 3.634389 12 H 2.650895 2.308053 2.920976 3.457493 4.213812 13 H 2.606992 2.970986 2.835426 2.791092 3.156783 14 C 3.251686 3.029068 4.018969 3.254722 4.047016 15 H 3.777447 3.775230 4.583298 3.380273 3.994360 16 H 3.809268 3.280304 4.638690 3.949109 4.873842 6 7 8 9 10 6 C 0.000000 7 H 1.104293 0.000000 8 C 1.338619 2.119349 0.000000 9 H 2.145924 3.118285 1.098222 0.000000 10 H 2.133523 2.472691 1.097602 1.850766 0.000000 11 C 3.254722 4.047016 3.251686 3.029068 4.018969 12 H 3.949109 4.873842 3.809268 3.280304 4.638690 13 H 3.380273 3.994360 3.777447 3.775230 4.583298 14 C 2.944335 3.634389 2.572764 2.510811 3.048005 15 H 2.791092 3.156783 2.606992 2.970986 2.835426 16 H 3.457493 4.213812 2.650895 2.308053 2.920976 11 12 13 14 15 11 C 0.000000 12 H 1.098302 0.000000 13 H 1.098251 1.849257 0.000000 14 C 1.329968 2.133917 2.132781 0.000000 15 H 2.132781 3.121754 2.513294 1.098251 0.000000 16 H 2.133917 2.516854 3.121754 1.098302 1.849257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0967809 3.2254295 2.1437091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9326068584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000095 -0.000344 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 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) = 0.846999400316E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=2.32D-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=3.82D-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=9.99D-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 -0.001466829 -0.004339786 0.001286771 2 1 0.000069828 -0.000105496 0.000173866 3 1 -0.000297278 -0.000755175 0.000052313 4 6 -0.000281381 -0.001314319 0.000075937 5 1 -0.000035156 -0.000172317 -0.000046142 6 6 -0.000281381 -0.001314319 -0.000075937 7 1 -0.000035156 -0.000172317 0.000046142 8 6 -0.001466829 -0.004339786 -0.001286771 9 1 0.000069828 -0.000105496 -0.000173866 10 1 -0.000297278 -0.000755175 -0.000052313 11 6 0.001792193 0.005855998 -0.000044314 12 1 0.000147779 0.000489371 0.000001177 13 1 0.000070845 0.000341723 -0.000004466 14 6 0.001792193 0.005855998 0.000044314 15 1 0.000070845 0.000341723 0.000004466 16 1 0.000147779 0.000489371 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855998 RMS 0.001621264 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006447672 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 3.24093 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598915 -0.561006 1.490211 2 1 0 -1.451261 0.000147 1.084632 3 1 0 -0.510643 -0.540757 2.584092 4 6 0 0.256404 -1.247539 0.723608 5 1 0 1.070038 -1.830855 1.190041 6 6 0 0.256404 -1.247539 -0.723608 7 1 0 1.070038 -1.830855 -1.190041 8 6 0 -0.598915 -0.561006 -1.490211 9 1 0 -1.451261 0.000147 -1.084632 10 1 0 -0.510643 -0.540757 -2.584092 11 6 0 0.356778 1.717828 0.664756 12 1 0 -0.480149 2.109346 1.258424 13 1 0 1.202130 1.342276 1.256742 14 6 0 0.356778 1.717828 -0.664756 15 1 0 1.202130 1.342276 -1.256742 16 1 0 -0.480149 2.109346 -1.258424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098126 0.000000 3 H 1.097624 1.850870 0.000000 4 C 1.338125 2.145502 2.132910 0.000000 5 H 2.118495 3.117792 2.471090 1.104453 0.000000 6 C 2.470606 2.782548 3.468254 1.447215 2.159701 7 H 3.403186 3.857934 4.290337 2.159701 2.380082 8 C 2.980423 2.769694 4.075310 2.470606 3.403186 9 H 2.769694 2.169264 3.825817 2.782548 3.857934 10 H 4.075310 3.825817 5.168185 3.468254 4.290337 11 C 2.605343 2.528978 3.088280 2.967649 3.657570 12 H 2.683022 2.328515 2.963337 3.478105 4.234730 13 H 2.630733 2.978492 2.870760 2.808162 3.176580 14 C 3.278768 3.046275 4.050758 3.275825 4.067206 15 H 3.796314 3.784683 4.607756 3.394602 4.009110 16 H 3.834042 3.298741 4.667859 3.967321 4.891140 6 7 8 9 10 6 C 0.000000 7 H 1.104453 0.000000 8 C 1.338125 2.118495 0.000000 9 H 2.145502 3.117792 1.098126 0.000000 10 H 2.132910 2.471090 1.097624 1.850870 0.000000 11 C 3.275825 4.067206 3.278768 3.046275 4.050758 12 H 3.967321 4.891140 3.834042 3.298741 4.667859 13 H 3.394602 4.009110 3.796314 3.784683 4.607756 14 C 2.967649 3.657570 2.605343 2.528978 3.088280 15 H 2.808162 3.176580 2.630733 2.978492 2.870760 16 H 3.478105 4.234730 2.683022 2.328515 2.963337 11 12 13 14 15 11 C 0.000000 12 H 1.098261 0.000000 13 H 1.098229 1.848909 0.000000 14 C 1.329512 2.133625 2.132560 0.000000 15 H 2.132560 3.121621 2.513483 1.098229 0.000000 16 H 2.133625 2.516849 3.121621 1.098261 1.848909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0835926 3.1710636 2.1174358 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6259733233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000072 -0.000251 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 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) = 0.838896970724E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=3.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.98D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.49D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.19D-08 Max=6.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-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 -0.001100614 -0.003532393 0.000928516 2 1 0.000059989 -0.000101041 0.000133894 3 1 -0.000221670 -0.000586844 0.000025056 4 6 -0.000300660 -0.001402882 0.000046465 5 1 -0.000042528 -0.000173857 -0.000034756 6 6 -0.000300660 -0.001402882 -0.000046465 7 1 -0.000042528 -0.000173857 0.000034756 8 6 -0.001100614 -0.003532393 -0.000928516 9 1 0.000059989 -0.000101041 -0.000133894 10 1 -0.000221670 -0.000586844 -0.000025056 11 6 0.001424247 0.005047409 -0.000028673 12 1 0.000124323 0.000441415 -0.000000178 13 1 0.000056914 0.000308192 -0.000004789 14 6 0.001424247 0.005047409 0.000028673 15 1 0.000056914 0.000308192 0.000004789 16 1 0.000124323 0.000441415 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005047409 RMS 0.001367559 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006470405 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 = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 3.49022 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602643 -0.573861 1.493201 2 1 0 -1.449405 -0.003332 1.089218 3 1 0 -0.519378 -0.565367 2.587644 4 6 0 0.255162 -1.253322 0.723802 5 1 0 1.068017 -1.839209 1.188699 6 6 0 0.255162 -1.253322 -0.723802 7 1 0 1.068017 -1.839209 -1.188699 8 6 0 -0.602643 -0.573861 -1.493201 9 1 0 -1.449405 -0.003332 -1.089218 10 1 0 -0.519378 -0.565367 -2.587644 11 6 0 0.361840 1.736767 0.664557 12 1 0 -0.474719 2.128771 1.258368 13 1 0 1.204521 1.355709 1.256806 14 6 0 0.361840 1.736767 -0.664557 15 1 0 1.204521 1.355709 -1.256806 16 1 0 -0.474719 2.128771 -1.258368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098049 0.000000 3 H 1.097639 1.850976 0.000000 4 C 1.337711 2.145123 2.132393 0.000000 5 H 2.117765 3.117331 2.469725 1.104593 0.000000 6 C 2.472367 2.784791 3.469707 1.447603 2.159087 7 H 3.403645 3.859632 4.289902 2.159087 2.377398 8 C 2.986402 2.776941 4.081703 2.472367 3.403645 9 H 2.776941 2.178437 3.834078 2.784791 3.859632 10 H 4.081703 3.834078 5.175288 3.469707 4.289902 11 C 2.637401 2.547330 3.126440 2.992578 3.682528 12 H 2.715831 2.350423 3.004555 3.501006 4.257905 13 H 2.654236 2.986369 2.904047 2.827087 3.198558 14 C 3.305322 3.063377 4.080830 3.298416 4.089113 15 H 3.814659 3.793962 4.630567 3.410445 4.025746 16 H 3.858979 3.317686 4.695975 3.987515 4.910503 6 7 8 9 10 6 C 0.000000 7 H 1.104593 0.000000 8 C 1.337711 2.117765 0.000000 9 H 2.145123 3.117331 1.098049 0.000000 10 H 2.132393 2.469725 1.097639 1.850976 0.000000 11 C 3.298416 4.089113 3.305322 3.063377 4.080830 12 H 3.987515 4.910503 3.858979 3.317686 4.695975 13 H 3.410445 4.025746 3.814659 3.793962 4.630567 14 C 2.992578 3.682528 2.637401 2.547330 3.126440 15 H 2.827087 3.198558 2.654236 2.986369 2.904047 16 H 3.501006 4.257905 2.715831 2.350423 3.004555 11 12 13 14 15 11 C 0.000000 12 H 1.098230 0.000000 13 H 1.098214 1.848641 0.000000 14 C 1.329114 2.133340 2.132358 0.000000 15 H 2.132358 3.121469 2.513612 1.098214 0.000000 16 H 2.133340 2.516736 3.121469 1.098230 1.848641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0730809 3.1162667 2.0910353 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3207090021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000047 -0.000147 0.000000 Rot= 1.000000 0.000000 0.000000 0.000040 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) = 0.832059932022E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=4.66D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.92D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.43D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-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 -0.000801656 -0.002866112 0.000648420 2 1 0.000054640 -0.000092088 0.000099113 3 1 -0.000161434 -0.000450120 0.000010448 4 6 -0.000312707 -0.001469416 0.000025646 5 1 -0.000048581 -0.000175040 -0.000025473 6 6 -0.000312707 -0.001469416 -0.000025646 7 1 -0.000048581 -0.000175040 0.000025473 8 6 -0.000801656 -0.002866112 -0.000648420 9 1 0.000054640 -0.000092088 -0.000099113 10 1 -0.000161434 -0.000450120 -0.000010448 11 6 0.001122049 0.004378837 -0.000017614 12 1 0.000104187 0.000397161 -0.000000922 13 1 0.000043502 0.000276778 -0.000004762 14 6 0.001122049 0.004378837 0.000017614 15 1 0.000043502 0.000276778 0.000004762 16 1 0.000104187 0.000397161 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004378837 RMS 0.001163681 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006152432 at pt 36 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 = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.73948 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605743 -0.586106 1.495594 2 1 0 -1.447219 -0.006947 1.093007 3 1 0 -0.526738 -0.587489 2.590396 4 6 0 0.253645 -1.260329 0.723956 5 1 0 1.065316 -1.849075 1.187587 6 6 0 0.253645 -1.260329 -0.723956 7 1 0 1.065316 -1.849075 -1.187587 8 6 0 -0.605743 -0.586106 -1.495594 9 1 0 -1.447219 -0.006947 -1.093007 10 1 0 -0.526738 -0.587489 -2.590396 11 6 0 0.366496 1.756102 0.664383 12 1 0 -0.469426 2.149282 1.258275 13 1 0 1.206628 1.369814 1.256850 14 6 0 0.366496 1.756102 -0.664383 15 1 0 1.206628 1.369814 -1.256850 16 1 0 -0.469426 2.149282 -1.258275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097990 0.000000 3 H 1.097649 1.851077 0.000000 4 C 1.337367 2.144785 2.131973 0.000000 5 H 2.117167 3.116923 2.468624 1.104710 0.000000 6 C 2.473768 2.786621 3.470827 1.447912 2.158571 7 H 3.403967 3.861007 4.289451 2.158571 2.375175 8 C 2.991189 2.782870 4.086754 2.473768 3.403967 9 H 2.782870 2.186014 3.840803 2.786621 3.861007 10 H 4.086754 3.840803 5.180792 3.470827 4.289451 11 C 2.668726 2.565467 3.162247 3.019129 3.709365 12 H 2.749046 2.373334 3.044297 3.526156 4.283373 13 H 2.677184 2.994197 2.934950 2.847772 3.222733 14 C 3.331170 3.079987 4.108998 3.322510 4.112838 15 H 3.832266 3.802657 4.651547 3.427743 4.044315 16 H 3.883906 3.336754 4.722866 4.009678 4.931990 6 7 8 9 10 6 C 0.000000 7 H 1.104710 0.000000 8 C 1.337367 2.117167 0.000000 9 H 2.144785 3.116923 1.097990 0.000000 10 H 2.131973 2.468624 1.097649 1.851077 0.000000 11 C 3.322510 4.112838 3.331170 3.079987 4.108998 12 H 4.009678 4.931990 3.883906 3.336754 4.722866 13 H 3.427743 4.044315 3.832266 3.802657 4.651547 14 C 3.019129 3.709365 2.668726 2.565467 3.162247 15 H 2.847772 3.222733 2.677184 2.994197 2.934950 16 H 3.526156 4.283373 2.749046 2.373334 3.044297 11 12 13 14 15 11 C 0.000000 12 H 1.098210 0.000000 13 H 1.098206 1.848440 0.000000 14 C 1.328766 2.133066 2.132177 0.000000 15 H 2.132177 3.121311 2.513701 1.098206 0.000000 16 H 2.133066 2.516549 3.121311 1.098210 1.848440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0653253 3.0613782 2.0646085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0185769791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000024 -0.000041 0.000000 Rot= 1.000000 0.000000 0.000000 0.000050 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) = 0.826227483610E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=4.61D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.88D-07 Max=3.50D-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=7.61D-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 -0.000561560 -0.002327537 0.000439578 2 1 0.000054043 -0.000079566 0.000071178 3 1 -0.000115623 -0.000344309 0.000003623 4 6 -0.000318789 -0.001508849 0.000011626 5 1 -0.000054430 -0.000176352 -0.000018353 6 6 -0.000318789 -0.001508849 -0.000011626 7 1 -0.000054430 -0.000176352 0.000018353 8 6 -0.000561560 -0.002327537 -0.000439578 9 1 0.000054043 -0.000079566 -0.000071178 10 1 -0.000115623 -0.000344309 -0.000003623 11 6 0.000877660 0.003830588 -0.000009825 12 1 0.000087510 0.000357856 -0.000001367 13 1 0.000031189 0.000248168 -0.000004566 14 6 0.000877660 0.003830588 0.000009825 15 1 0.000031189 0.000248168 0.000004566 16 1 0.000087510 0.000357856 0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830588 RMS 0.001002645 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 = 0.000000368 at pt 34 Maximum DWI gradient std dev = 0.005651143 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24925 NET REACTION COORDINATE UP TO THIS POINT = 3.98873 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608152 -0.597641 1.497433 2 1 0 -1.444483 -0.010380 1.095976 3 1 0 -0.532753 -0.607133 2.592456 4 6 0 0.251854 -1.268539 0.724079 5 1 0 1.061835 -1.860572 1.186706 6 6 0 0.251854 -1.268539 -0.724079 7 1 0 1.061835 -1.860572 -1.186706 8 6 0 -0.608152 -0.597641 -1.497433 9 1 0 -1.444483 -0.010380 -1.095976 10 1 0 -0.532753 -0.607133 -2.592456 11 6 0 0.370691 1.775726 0.664231 12 1 0 -0.464336 2.170715 1.258157 13 1 0 1.208353 1.384400 1.256883 14 6 0 0.370691 1.775726 -0.664231 15 1 0 1.208353 1.384400 -1.256883 16 1 0 -0.464336 2.170715 -1.258157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097950 0.000000 3 H 1.097657 1.851167 0.000000 4 C 1.337083 2.144489 2.131643 0.000000 5 H 2.116695 3.116580 2.467783 1.104805 0.000000 6 C 2.474839 2.788032 3.471667 1.448158 2.158163 7 H 3.404181 3.862056 4.289043 2.158163 2.373412 8 C 2.994866 2.787489 4.090595 2.474839 3.404181 9 H 2.787489 2.191951 3.846024 2.788032 3.862056 10 H 4.090595 3.846024 5.184913 3.471667 4.289043 11 C 2.699117 2.582912 3.195666 3.047172 3.738090 12 H 2.782396 2.396699 3.082446 3.553398 4.311099 13 H 2.699267 3.001473 2.963344 2.869992 3.249035 14 C 3.356158 3.095700 4.135244 3.347996 4.138394 15 H 3.848952 3.810367 4.670660 3.446329 4.064779 16 H 3.908677 3.355563 4.748510 4.033690 4.955585 6 7 8 9 10 6 C 0.000000 7 H 1.104805 0.000000 8 C 1.337083 2.116695 0.000000 9 H 2.144489 3.116580 1.097950 0.000000 10 H 2.131643 2.467783 1.097657 1.851167 0.000000 11 C 3.347996 4.138394 3.356158 3.095700 4.135244 12 H 4.033690 4.955585 3.908677 3.355563 4.748510 13 H 3.446329 4.064779 3.848952 3.810367 4.670660 14 C 3.047172 3.738090 2.699117 2.582912 3.195666 15 H 2.869992 3.249035 2.699267 3.001473 2.963344 16 H 3.553398 4.311099 2.782396 2.396699 3.082446 11 12 13 14 15 11 C 0.000000 12 H 1.098196 0.000000 13 H 1.098203 1.848292 0.000000 14 C 1.328462 2.132807 2.132016 0.000000 15 H 2.132016 3.121155 2.513766 1.098203 0.000000 16 H 2.132807 2.516315 3.121155 1.098196 1.848292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0602487 3.0068467 2.0382838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7214431153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000003 0.000058 0.000000 Rot= 1.000000 0.000000 0.000000 0.000064 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) = 0.821177782931E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=2.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.56D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.34D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.87D-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 -0.000371095 -0.001900807 0.000291582 2 1 0.000057495 -0.000065306 0.000050571 3 1 -0.000081829 -0.000265504 0.000000752 4 6 -0.000321537 -0.001521499 0.000003251 5 1 -0.000060439 -0.000177347 -0.000013342 6 6 -0.000321537 -0.001521499 -0.000003251 7 1 -0.000060439 -0.000177347 0.000013342 8 6 -0.000371095 -0.001900807 -0.000291582 9 1 0.000057495 -0.000065306 -0.000050571 10 1 -0.000081829 -0.000265504 -0.000000752 11 6 0.000683016 0.003383917 -0.000004329 12 1 0.000074207 0.000324025 -0.000001701 13 1 0.000020181 0.000222521 -0.000004352 14 6 0.000683016 0.003383917 0.000004329 15 1 0.000020181 0.000222521 0.000004352 16 1 0.000074207 0.000324025 0.000001701 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383917 RMS 0.000876894 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005181843 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24925 NET REACTION COORDINATE UP TO THIS POINT = 4.23799 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609839 -0.608414 1.498802 2 1 0 -1.441001 -0.013321 1.098210 3 1 0 -0.537515 -0.624505 2.593963 4 6 0 0.249796 -1.277854 0.724178 5 1 0 1.057498 -1.873734 1.186028 6 6 0 0.249796 -1.277854 -0.724178 7 1 0 1.057498 -1.873734 -1.186028 8 6 0 -0.609839 -0.608414 -1.498802 9 1 0 -1.441001 -0.013321 -1.098210 10 1 0 -0.537515 -0.624505 -2.593963 11 6 0 0.374394 1.795514 0.664098 12 1 0 -0.459480 2.192908 1.258027 13 1 0 1.209618 1.399245 1.256909 14 6 0 0.374394 1.795514 -0.664098 15 1 0 1.209618 1.399245 -1.256909 16 1 0 -0.459480 2.192908 -1.258027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097925 0.000000 3 H 1.097664 1.851245 0.000000 4 C 1.336849 2.144234 2.131389 0.000000 5 H 2.116335 3.116303 2.467168 1.104880 0.000000 6 C 2.475633 2.789075 3.472287 1.448355 2.157856 7 H 3.404315 3.862820 4.288702 2.157856 2.372056 8 C 2.997604 2.790956 4.093435 2.475633 3.404315 9 H 2.790956 2.196421 3.849932 2.789075 3.862820 10 H 4.093435 3.849932 5.187925 3.472287 4.288702 11 C 2.728427 2.599230 3.226832 3.076479 3.768610 12 H 2.815668 2.419994 3.119075 3.582493 4.340966 13 H 2.720226 3.007708 2.989272 2.893427 3.277279 14 C 3.380196 3.110189 4.159691 3.374674 4.165691 15 H 3.864590 3.816767 4.687990 3.465951 4.086988 16 H 3.933207 3.373823 4.773021 4.059359 4.981185 6 7 8 9 10 6 C 0.000000 7 H 1.104880 0.000000 8 C 1.336849 2.116335 0.000000 9 H 2.144234 3.116303 1.097925 0.000000 10 H 2.131389 2.467168 1.097664 1.851245 0.000000 11 C 3.374674 4.165691 3.380196 3.110189 4.159691 12 H 4.059359 4.981185 3.933207 3.373823 4.773021 13 H 3.465951 4.086988 3.864590 3.816767 4.687990 14 C 3.076479 3.768610 2.728427 2.599230 3.226832 15 H 2.893427 3.277279 2.720226 3.007708 2.989272 16 H 3.582493 4.340966 2.815668 2.419994 3.119075 11 12 13 14 15 11 C 0.000000 12 H 1.098189 0.000000 13 H 1.098203 1.848185 0.000000 14 C 1.328197 2.132565 2.131876 0.000000 15 H 2.131876 3.121008 2.513818 1.098203 0.000000 16 H 2.132565 2.516054 3.121008 1.098189 1.848185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0576233 2.9531292 2.0121863 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4308649556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000014 0.000144 0.000000 Rot= 1.000000 0.000000 0.000000 0.000079 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) = 0.816732118801E-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=1.83D-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=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.53D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-07 Max=3.46D-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=7.68D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-09 Max=9.76D-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 -0.000220959 -0.001567857 0.000191466 2 1 0.000063670 -0.000051241 0.000036595 3 1 -0.000057157 -0.000208198 -0.000000427 4 6 -0.000323288 -0.001511678 -0.000000535 5 1 -0.000066588 -0.000177354 -0.000010197 6 6 -0.000323288 -0.001511678 0.000000535 7 1 -0.000066588 -0.000177354 0.000010197 8 6 -0.000220959 -0.001567857 -0.000191466 9 1 0.000063670 -0.000051241 -0.000036595 10 1 -0.000057157 -0.000208198 0.000000427 11 6 0.000529873 0.003020992 -0.000000384 12 1 0.000064015 0.000295609 -0.000002033 13 1 0.000010434 0.000199728 -0.000004235 14 6 0.000529873 0.003020992 0.000000384 15 1 0.000010434 0.000199728 0.000004235 16 1 0.000064015 0.000295609 0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020992 RMS 0.000778958 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 = 0.000000222 at pt 34 Maximum DWI gradient std dev = 0.004915453 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24927 NET REACTION COORDINATE UP TO THIS POINT = 4.48725 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610810 -0.618423 1.499809 2 1 0 -1.436635 -0.015540 1.099865 3 1 0 -0.541140 -0.639915 2.595056 4 6 0 0.247485 -1.288125 0.724257 5 1 0 1.052274 -1.888500 1.185512 6 6 0 0.247485 -1.288125 -0.724257 7 1 0 1.052274 -1.888500 -1.185512 8 6 0 -0.610810 -0.618423 -1.499809 9 1 0 -1.436635 -0.015540 -1.099865 10 1 0 -0.541140 -0.639915 -2.595056 11 6 0 0.377602 1.815349 0.663983 12 1 0 -0.454854 2.215729 1.257891 13 1 0 1.210363 1.414126 1.256932 14 6 0 0.377602 1.815349 -0.663983 15 1 0 1.210363 1.414126 -1.256932 16 1 0 -0.454854 2.215729 -1.257891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097912 0.000000 3 H 1.097670 1.851311 0.000000 4 C 1.336657 2.144018 2.131195 0.000000 5 H 2.116064 3.116085 2.466727 1.104940 0.000000 6 C 2.476215 2.789830 3.472742 1.448514 2.157627 7 H 3.404393 3.863366 4.288429 2.157627 2.371025 8 C 2.999618 2.793521 4.095514 2.476215 3.404393 9 H 2.793521 2.199729 3.852816 2.789830 3.863366 10 H 4.095514 3.852816 5.190111 3.472742 4.288429 11 C 2.756594 2.614116 3.255987 3.106785 3.800746 12 H 2.848731 2.442832 3.154388 3.613176 4.372799 13 H 2.739876 3.012509 3.012877 2.917711 3.307179 14 C 3.403263 3.123262 4.182552 3.402307 4.194557 15 H 3.879117 3.821653 4.703685 3.486317 4.110701 16 H 3.957481 3.391381 4.796597 4.086464 5.008628 6 7 8 9 10 6 C 0.000000 7 H 1.104940 0.000000 8 C 1.336657 2.116064 0.000000 9 H 2.144018 3.116085 1.097912 0.000000 10 H 2.131195 2.466727 1.097670 1.851311 0.000000 11 C 3.402307 4.194557 3.403263 3.123262 4.182552 12 H 4.086464 5.008628 3.957481 3.391381 4.796597 13 H 3.486317 4.110701 3.879117 3.821653 4.703685 14 C 3.106785 3.800746 2.756594 2.614116 3.255987 15 H 2.917711 3.307179 2.739876 3.012509 3.012877 16 H 3.613176 4.372799 2.848731 2.442832 3.154388 11 12 13 14 15 11 C 0.000000 12 H 1.098187 0.000000 13 H 1.098207 1.848112 0.000000 14 C 1.327965 2.132343 2.131756 0.000000 15 H 2.131756 3.120873 2.513863 1.098207 0.000000 16 H 2.132343 2.515782 3.120873 1.098187 1.848112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0571288 2.9006047 1.9864163 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1478645820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000028 0.000215 0.000000 Rot= 1.000000 0.000000 0.000000 0.000096 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) = 0.812753071777E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.50D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.27D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.61D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.65D-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 -0.000102738 -0.001310089 0.000125931 2 1 0.000071191 -0.000038756 0.000027827 3 1 -0.000039029 -0.000166844 -0.000000941 4 6 -0.000325221 -0.001485407 -0.000000873 5 1 -0.000072705 -0.000175948 -0.000008529 6 6 -0.000325221 -0.001485407 0.000000873 7 1 -0.000072705 -0.000175948 0.000008529 8 6 -0.000102738 -0.001310089 -0.000125931 9 1 0.000071191 -0.000038756 -0.000027827 10 1 -0.000039029 -0.000166844 0.000000941 11 6 0.000410177 0.002725375 0.000002576 12 1 0.000056566 0.000272117 -0.000002427 13 1 0.000001760 0.000179550 -0.000004280 14 6 0.000410177 0.002725375 -0.000002576 15 1 0.000001760 0.000179550 0.000004280 16 1 0.000056566 0.000272117 0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725375 RMS 0.000702181 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005063966 at pt 17 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 = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 4.73653 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611094 -0.627707 1.500560 2 1 0 -1.431318 -0.016910 1.101106 3 1 0 -0.543747 -0.653691 2.595860 4 6 0 0.244934 -1.299192 0.724322 5 1 0 1.046176 -1.904735 1.185114 6 6 0 0.244934 -1.299192 -0.724322 7 1 0 1.046176 -1.904735 -1.185114 8 6 0 -0.611094 -0.627707 -1.500560 9 1 0 -1.431318 -0.016910 -1.101106 10 1 0 -0.543747 -0.653691 -2.595860 11 6 0 0.380333 1.835138 0.663881 12 1 0 -0.450423 2.239087 1.257755 13 1 0 1.210550 1.428838 1.256952 14 6 0 0.380333 1.835138 -0.663881 15 1 0 1.210550 1.428838 -1.256952 16 1 0 -0.450423 2.239087 -1.257755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097910 0.000000 3 H 1.097676 1.851368 0.000000 4 C 1.336496 2.143836 2.131043 0.000000 5 H 2.115856 3.115913 2.466408 1.104989 0.000000 6 C 2.476646 2.790386 3.473082 1.448643 2.157456 7 H 3.404437 3.863762 4.288208 2.157456 2.370228 8 C 3.001121 2.795444 4.097056 2.476646 3.404437 9 H 2.795444 2.202211 3.854974 2.790386 3.863762 10 H 4.097056 3.854974 5.191720 3.473082 4.288208 11 C 2.783624 2.627418 3.283403 3.137835 3.834276 12 H 2.881541 2.464998 3.188635 3.645201 4.406398 13 H 2.758099 3.015616 3.034330 2.942491 3.338396 14 C 3.425396 3.134859 4.204058 3.430665 4.224781 15 H 3.892510 3.824930 4.717907 3.507136 4.135627 16 H 3.981536 3.408211 4.819463 4.114798 5.037725 6 7 8 9 10 6 C 0.000000 7 H 1.104989 0.000000 8 C 1.336496 2.115856 0.000000 9 H 2.143836 3.115913 1.097910 0.000000 10 H 2.131043 2.466408 1.097676 1.851368 0.000000 11 C 3.430665 4.224781 3.425396 3.134859 4.204058 12 H 4.114798 5.037725 3.981536 3.408211 4.819463 13 H 3.507136 4.135627 3.892510 3.824930 4.717907 14 C 3.137835 3.834276 2.783624 2.627418 3.283403 15 H 2.942491 3.338396 2.758099 3.015616 3.034330 16 H 3.645201 4.406398 2.881541 2.464998 3.188635 11 12 13 14 15 11 C 0.000000 12 H 1.098188 0.000000 13 H 1.098213 1.848063 0.000000 14 C 1.327763 2.132139 2.131652 0.000000 15 H 2.131652 3.120751 2.513903 1.098213 0.000000 16 H 2.132139 2.515511 3.120751 1.098188 1.848063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0584267 2.8495347 1.9610452 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8729439909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000040 0.000271 0.000000 Rot= 1.000000 0.000000 0.000000 0.000113 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) = 0.809138412862E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-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=4.47D-06 Max=2.70D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.24D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.50D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.54D-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 -0.000009411 -0.001110366 0.000083467 2 1 0.000079011 -0.000028504 0.000022692 3 1 -0.000025516 -0.000136784 -0.000001185 4 6 -0.000327470 -0.001448459 0.000001139 5 1 -0.000078597 -0.000173075 -0.000007909 6 6 -0.000327470 -0.001448459 -0.000001139 7 1 -0.000078597 -0.000173075 0.000007909 8 6 -0.000009411 -0.001110366 -0.000083467 9 1 0.000079011 -0.000028504 -0.000022692 10 1 -0.000025516 -0.000136784 0.000001185 11 6 0.000316614 0.002482669 0.000004969 12 1 0.000051468 0.000252831 -0.000002931 13 1 -0.000006100 0.000161688 -0.000004521 14 6 0.000316614 0.002482669 -0.000004969 15 1 -0.000006100 0.000161688 0.000004521 16 1 0.000051468 0.000252831 0.000002931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482669 RMS 0.000641127 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005710418 at pt 17 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 = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 4.98584 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610738 -0.636325 1.501141 2 1 0 -1.425041 -0.017396 1.102076 3 1 0 -0.545451 -0.666125 2.596473 4 6 0 0.242162 -1.310903 0.724375 5 1 0 1.039245 -1.922265 1.184795 6 6 0 0.242162 -1.310903 -0.724375 7 1 0 1.039245 -1.922265 -1.184795 8 6 0 -0.610738 -0.636325 -1.501141 9 1 0 -1.425041 -0.017396 -1.102076 10 1 0 -0.545451 -0.666125 -2.596473 11 6 0 0.382620 1.854815 0.663792 12 1 0 -0.446132 2.262931 1.257624 13 1 0 1.210151 1.443201 1.256969 14 6 0 0.382620 1.854815 -0.663792 15 1 0 1.210151 1.443201 -1.256969 16 1 0 -0.446132 2.262931 -1.257624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097915 0.000000 3 H 1.097681 1.851419 0.000000 4 C 1.336360 2.143685 2.130921 0.000000 5 H 2.115693 3.115778 2.466168 1.105030 0.000000 6 C 2.476976 2.790815 3.473341 1.448749 2.157321 7 H 3.404458 3.864066 4.288022 2.157321 2.369590 8 C 3.002281 2.796945 4.098242 2.476976 3.404458 9 H 2.796945 2.204152 3.856655 2.790815 3.864066 10 H 4.098242 3.856655 5.192946 3.473341 4.288022 11 C 2.809571 2.639111 3.309336 3.169411 3.868970 12 H 2.914117 2.486433 3.222072 3.678368 4.441566 13 H 2.774831 3.016882 3.053795 2.967448 3.370576 14 C 3.446661 3.145012 4.224427 3.459553 4.256144 15 H 3.904771 3.826575 4.730794 3.528146 4.161464 16 H 4.005442 3.424374 4.841828 4.144196 5.068296 6 7 8 9 10 6 C 0.000000 7 H 1.105030 0.000000 8 C 1.336360 2.115693 0.000000 9 H 2.143685 3.115778 1.097915 0.000000 10 H 2.130921 2.466168 1.097681 1.851419 0.000000 11 C 3.459553 4.256144 3.446661 3.145012 4.224427 12 H 4.144196 5.068296 4.005442 3.424374 4.841828 13 H 3.528146 4.161464 3.904771 3.826575 4.730794 14 C 3.169411 3.868970 2.809571 2.639111 3.309336 15 H 2.967448 3.370576 2.774831 3.016882 3.053795 16 H 3.678368 4.441566 2.914117 2.486433 3.222072 11 12 13 14 15 11 C 0.000000 12 H 1.098192 0.000000 13 H 1.098222 1.848035 0.000000 14 C 1.327585 2.131955 2.131563 0.000000 15 H 2.131563 3.120643 2.513939 1.098222 0.000000 16 H 2.131955 2.515249 3.120643 1.098192 1.848035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0612168 2.8000667 1.9361200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6062382669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000051 0.000314 0.000000 Rot= 1.000000 0.000000 0.000000 0.000129 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) = 0.805813478887E-01 A.U. after 10 cycles NFock= 9 Conv=0.19D-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=4.46D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.22D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.72D-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 0.000064640 -0.000954318 0.000055380 2 1 0.000086502 -0.000020565 0.000019865 3 1 -0.000015290 -0.000114531 -0.000001321 4 6 -0.000329678 -0.001405341 0.000004586 5 1 -0.000084104 -0.000168934 -0.000007956 6 6 -0.000329678 -0.001405341 -0.000004586 7 1 -0.000084104 -0.000168934 0.000007956 8 6 0.000064640 -0.000954318 -0.000055380 9 1 0.000086502 -0.000020565 -0.000019865 10 1 -0.000015290 -0.000114531 0.000001321 11 6 0.000242990 0.002280904 0.000007103 12 1 0.000048373 0.000236976 -0.000003586 13 1 -0.000013432 0.000145808 -0.000004981 14 6 0.000242990 0.002280904 -0.000007103 15 1 -0.000013432 0.000145808 0.000004981 16 1 0.000048373 0.000236976 0.000003586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280904 RMS 0.000591628 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006712363 at pt 17 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 5.23515 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609795 -0.644342 1.501610 2 1 0 -1.417829 -0.017021 1.102877 3 1 0 -0.546359 -0.677456 2.596961 4 6 0 0.239187 -1.323128 0.724418 5 1 0 1.031535 -1.940909 1.184528 6 6 0 0.239187 -1.323128 -0.724418 7 1 0 1.031535 -1.940909 -1.184528 8 6 0 -0.609795 -0.644342 -1.501610 9 1 0 -1.417829 -0.017021 -1.102877 10 1 0 -0.546359 -0.677456 -2.596961 11 6 0 0.384501 1.874337 0.663714 12 1 0 -0.441914 2.287249 1.257500 13 1 0 1.209141 1.457066 1.256985 14 6 0 0.384501 1.874337 -0.663714 15 1 0 1.209141 1.457066 -1.256985 16 1 0 -0.441914 2.287249 -1.257500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097925 0.000000 3 H 1.097685 1.851465 0.000000 4 C 1.336244 2.143560 2.130819 0.000000 5 H 2.115559 3.115670 2.465974 1.105065 0.000000 6 C 2.477241 2.791169 3.473548 1.448836 2.157208 7 H 3.404466 3.864318 4.287858 2.157208 2.369057 8 C 3.003221 2.798179 4.099196 2.477241 3.404466 9 H 2.798179 2.205753 3.858035 2.791169 3.864318 10 H 4.099196 3.858035 5.193922 3.473548 4.287858 11 C 2.834508 2.649244 3.334005 3.201341 3.904613 12 H 2.946523 2.507186 3.254925 3.712533 4.478136 13 H 2.790033 3.016232 3.071400 2.992310 3.403385 14 C 3.467131 3.153803 4.243836 3.488812 4.288445 15 H 3.915902 3.826598 4.742453 3.549119 4.187931 16 H 4.029281 3.439978 4.863872 4.174533 5.100184 6 7 8 9 10 6 C 0.000000 7 H 1.105065 0.000000 8 C 1.336244 2.115559 0.000000 9 H 2.143560 3.115670 1.097925 0.000000 10 H 2.130819 2.465974 1.097685 1.851465 0.000000 11 C 3.488812 4.288445 3.467131 3.153803 4.243836 12 H 4.174533 5.100184 4.029281 3.439978 4.863872 13 H 3.549119 4.187931 3.915902 3.826598 4.742453 14 C 3.201341 3.904613 2.834508 2.649244 3.334005 15 H 2.992310 3.403385 2.790033 3.016232 3.071400 16 H 3.712533 4.478136 2.946523 2.507186 3.254925 11 12 13 14 15 11 C 0.000000 12 H 1.098198 0.000000 13 H 1.098233 1.848022 0.000000 14 C 1.327429 2.131789 2.131486 0.000000 15 H 2.131486 3.120548 2.513969 1.098233 0.000000 16 H 2.131789 2.515001 3.120548 1.098198 1.848022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0652632 2.7522603 1.9116709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3476822700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000061 0.000348 0.000000 Rot= 1.000000 0.000000 0.000000 0.000144 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) = 0.802724047327E-01 A.U. after 10 cycles NFock= 9 Conv=0.20D-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=1.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.20D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.21D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.33D-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 0.000123859 -0.000830676 0.000035826 2 1 0.000093368 -0.000014698 0.000018387 3 1 -0.000007448 -0.000097641 -0.000001430 4 6 -0.000331470 -0.001359133 0.000008808 5 1 -0.000089133 -0.000163817 -0.000008386 6 6 -0.000331470 -0.001359133 -0.000008808 7 1 -0.000089133 -0.000163817 0.000008386 8 6 0.000123859 -0.000830676 -0.000035826 9 1 0.000093368 -0.000014698 -0.000018387 10 1 -0.000007448 -0.000097641 0.000001430 11 6 0.000184341 0.002110538 0.000009220 12 1 0.000047015 0.000223836 -0.000004434 13 1 -0.000020532 0.000131591 -0.000005682 14 6 0.000184341 0.002110538 -0.000009220 15 1 -0.000020532 0.000131591 0.000005682 16 1 0.000047015 0.000223836 0.000004434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110538 RMS 0.000550609 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 = 0.000000065 at pt 34 Maximum DWI gradient std dev = 0.008036160 at pt 17 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 5.48448 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608316 -0.651822 1.502008 2 1 0 -1.409721 -0.015842 1.103572 3 1 0 -0.546564 -0.687869 2.597367 4 6 0 0.236027 -1.335762 0.724454 5 1 0 1.023104 -1.960500 1.184296 6 6 0 0.236027 -1.335762 -0.724454 7 1 0 1.023104 -1.960500 -1.184296 8 6 0 -0.608316 -0.651822 -1.502008 9 1 0 -1.409721 -0.015842 -1.103572 10 1 0 -0.546564 -0.687869 -2.597367 11 6 0 0.386010 1.893676 0.663645 12 1 0 -0.437694 2.312056 1.257385 13 1 0 1.207491 1.470299 1.256997 14 6 0 0.386010 1.893676 -0.663645 15 1 0 1.207491 1.470299 -1.256997 16 1 0 -0.437694 2.312056 -1.257385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097940 0.000000 3 H 1.097690 1.851509 0.000000 4 C 1.336143 2.143457 2.130731 0.000000 5 H 2.115445 3.115581 2.465808 1.105098 0.000000 6 C 2.477463 2.791479 3.473717 1.448909 2.157108 7 H 3.404467 3.864540 4.287706 2.157108 2.368593 8 C 3.004016 2.799245 4.099998 2.477463 3.404467 9 H 2.799245 2.207144 3.859224 2.791479 3.864540 10 H 4.099998 3.859224 5.194733 3.473717 4.287706 11 C 2.858514 2.657903 3.357581 3.233491 3.941020 12 H 2.978847 2.527371 3.287394 3.747598 4.515972 13 H 2.803674 3.013629 3.087231 3.016840 3.436519 14 C 3.486876 3.161324 4.262426 3.518322 4.321510 15 H 3.925896 3.825010 4.752948 3.569855 4.214770 16 H 4.053140 3.455151 4.885747 4.205730 5.133271 6 7 8 9 10 6 C 0.000000 7 H 1.105098 0.000000 8 C 1.336143 2.115445 0.000000 9 H 2.143457 3.115581 1.097940 0.000000 10 H 2.130731 2.465808 1.097690 1.851509 0.000000 11 C 3.518322 4.321510 3.486876 3.161324 4.262426 12 H 4.205730 5.133271 4.053140 3.455151 4.885747 13 H 3.569855 4.214770 3.925896 3.825010 4.752948 14 C 3.233491 3.941020 2.858514 2.657903 3.357581 15 H 3.016840 3.436519 2.803674 3.013629 3.087231 16 H 3.747598 4.515972 2.978847 2.527371 3.287394 11 12 13 14 15 11 C 0.000000 12 H 1.098206 0.000000 13 H 1.098247 1.848024 0.000000 14 C 1.327291 2.131640 2.131419 0.000000 15 H 2.131419 3.120466 2.513993 1.098247 0.000000 16 H 2.131640 2.514771 3.120466 1.098206 1.848024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0703955 2.7061184 1.8877170 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0971350559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000069 0.000374 0.000000 Rot= 1.000000 0.000000 0.000000 0.000158 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) = 0.799830566053E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=1.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.43D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.05D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.23D-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 0.000171750 -0.000730991 0.000021203 2 1 0.000099532 -0.000010553 0.000017655 3 1 -0.000001355 -0.000084462 -0.000001555 4 6 -0.000332627 -0.001311737 0.000013380 5 1 -0.000093659 -0.000158002 -0.000009016 6 6 -0.000332627 -0.001311737 -0.000013380 7 1 -0.000093659 -0.000158002 0.000009016 8 6 0.000171750 -0.000730991 -0.000021203 9 1 0.000099532 -0.000010553 -0.000017655 10 1 -0.000001355 -0.000084462 0.000001555 11 6 0.000136833 0.001964195 0.000011524 12 1 0.000047224 0.000212796 -0.000005529 13 1 -0.000027698 0.000118754 -0.000006661 14 6 0.000136833 0.001964195 -0.000011524 15 1 -0.000027698 0.000118754 0.000006661 16 1 0.000047224 0.000212796 0.000005529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964195 RMS 0.000515850 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009648512 at pt 17 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 5.73382 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606346 -0.658820 1.502357 2 1 0 -1.400759 -0.013924 1.104198 3 1 0 -0.546149 -0.697505 2.597716 4 6 0 0.232699 -1.348718 0.724485 5 1 0 1.014001 -1.980887 1.184089 6 6 0 0.232699 -1.348718 -0.724485 7 1 0 1.014001 -1.980887 -1.184089 8 6 0 -0.606346 -0.658820 -1.502357 9 1 0 -1.400759 -0.013924 -1.104198 10 1 0 -0.546149 -0.697505 -2.597716 11 6 0 0.387179 1.912816 0.663585 12 1 0 -0.433394 2.337391 1.257280 13 1 0 1.205164 1.482776 1.257005 14 6 0 0.387179 1.912816 -0.663585 15 1 0 1.205164 1.482776 -1.257005 16 1 0 -0.433394 2.337391 -1.257280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097959 0.000000 3 H 1.097694 1.851550 0.000000 4 C 1.336054 2.143373 2.130652 0.000000 5 H 2.115344 3.115509 2.465660 1.105127 0.000000 6 C 2.477656 2.791764 3.473860 1.448969 2.157017 7 H 3.404464 3.864747 4.287562 2.157017 2.368178 8 C 3.004713 2.800198 4.100697 2.477656 3.404464 9 H 2.800198 2.208396 3.860286 2.791764 3.864747 10 H 4.100697 3.860286 5.195432 3.473860 4.287562 11 C 2.881656 2.665181 3.380198 3.265758 3.978034 12 H 3.011189 2.547138 3.319650 3.783511 4.554979 13 H 2.815706 3.009036 3.101327 3.040827 3.469701 14 C 3.505953 3.167665 4.280299 3.547986 4.355195 15 H 3.934727 3.821809 4.762310 3.590174 4.241750 16 H 4.077105 3.470022 4.907576 4.237744 5.167472 6 7 8 9 10 6 C 0.000000 7 H 1.105127 0.000000 8 C 1.336054 2.115344 0.000000 9 H 2.143373 3.115509 1.097959 0.000000 10 H 2.130652 2.465660 1.097694 1.851550 0.000000 11 C 3.547986 4.355195 3.505953 3.167665 4.280299 12 H 4.237744 5.167472 4.077105 3.470022 4.907576 13 H 3.590174 4.241750 3.934727 3.821809 4.762310 14 C 3.265758 3.978034 2.881656 2.665181 3.380198 15 H 3.040827 3.469701 2.815706 3.009036 3.101327 16 H 3.783511 4.554979 3.011189 2.547138 3.319650 11 12 13 14 15 11 C 0.000000 12 H 1.098216 0.000000 13 H 1.098263 1.848037 0.000000 14 C 1.327169 2.131508 2.131361 0.000000 15 H 2.131361 3.120395 2.514010 1.098263 0.000000 16 H 2.131508 2.514560 3.120395 1.098216 1.848037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0764982 2.6616134 1.8642706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8544562804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000076 0.000393 0.000000 Rot= 1.000000 0.000000 0.000000 0.000171 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) = 0.797103814558E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.43D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.16D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.97D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.14D-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 0.000211066 -0.000649071 0.000009444 2 1 0.000105031 -0.000007784 0.000017323 3 1 0.000003450 -0.000073893 -0.000001713 4 6 -0.000333112 -0.001264251 0.000018056 5 1 -0.000097711 -0.000151710 -0.000009739 6 6 -0.000333112 -0.001264251 -0.000018056 7 1 -0.000097711 -0.000151710 0.000009739 8 6 0.000211066 -0.000649071 -0.000009444 9 1 0.000105031 -0.000007784 -0.000017323 10 1 0.000003450 -0.000073893 0.000001713 11 6 0.000097575 0.001836286 0.000014205 12 1 0.000048938 0.000203345 -0.000006935 13 1 -0.000035236 0.000107078 -0.000007975 14 6 0.000097575 0.001836286 -0.000014205 15 1 -0.000035236 0.000107078 0.000007975 16 1 0.000048938 0.000203345 0.000006935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836286 RMS 0.000485769 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011543070 at pt 17 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 5.98316 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603921 -0.665381 1.502669 2 1 0 -1.390978 -0.011330 1.104773 3 1 0 -0.545179 -0.706467 2.598024 4 6 0 0.229218 -1.361930 0.724510 5 1 0 1.004270 -2.001947 1.183900 6 6 0 0.229218 -1.361930 -0.724510 7 1 0 1.004270 -2.001947 -1.183900 8 6 0 -0.603921 -0.665381 -1.502669 9 1 0 -1.390978 -0.011330 -1.104773 10 1 0 -0.545179 -0.706467 -2.598024 11 6 0 0.388033 1.931741 0.663531 12 1 0 -0.428930 2.363310 1.257184 13 1 0 1.202106 1.494374 1.257010 14 6 0 0.388033 1.931741 -0.663531 15 1 0 1.202106 1.494374 -1.257010 16 1 0 -0.428930 2.363310 -1.257184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097981 0.000000 3 H 1.097698 1.851591 0.000000 4 C 1.335976 2.143305 2.130581 0.000000 5 H 2.115254 3.115450 2.465523 1.105154 0.000000 6 C 2.477827 2.792030 3.473982 1.449021 2.156932 7 H 3.404458 3.864944 4.287424 2.156932 2.367800 8 C 3.005337 2.801070 4.101319 2.477827 3.404458 9 H 2.801070 2.209546 3.861255 2.792030 3.864944 10 H 4.101319 3.861255 5.196047 3.473982 4.287424 11 C 2.903992 2.671161 3.401954 3.298061 4.015524 12 H 3.043658 2.566648 3.351849 3.820250 4.595095 13 H 2.826062 3.002401 3.113684 3.064072 3.502677 14 C 3.524406 3.172902 4.297530 3.577729 4.389379 15 H 3.942348 3.816969 4.770534 3.609904 4.268658 16 H 4.101266 3.484723 4.929470 4.270560 5.202732 6 7 8 9 10 6 C 0.000000 7 H 1.105154 0.000000 8 C 1.335976 2.115254 0.000000 9 H 2.143305 3.115450 1.097981 0.000000 10 H 2.130581 2.465523 1.097698 1.851591 0.000000 11 C 3.577729 4.389379 3.524406 3.172902 4.297530 12 H 4.270560 5.202732 4.101266 3.484723 4.929470 13 H 3.609904 4.268658 3.942348 3.816969 4.770534 14 C 3.298061 4.015524 2.903992 2.671161 3.401954 15 H 3.064072 3.502677 2.826062 3.002401 3.113684 16 H 3.820250 4.595095 3.043658 2.566648 3.351849 11 12 13 14 15 11 C 0.000000 12 H 1.098228 0.000000 13 H 1.098282 1.848060 0.000000 14 C 1.327062 2.131391 2.131310 0.000000 15 H 2.131310 3.120336 2.514020 1.098282 0.000000 16 H 2.131391 2.514369 3.120336 1.098228 1.848060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0834979 2.6187053 1.8413402 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6195506729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000082 0.000409 0.000000 Rot= 1.000000 0.000000 0.000000 0.000183 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) = 0.794521756038E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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=2.37D-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=4.42D-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=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.97D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.05D-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 0.000243949 -0.000580450 -0.000000586 2 1 0.000109954 -0.000006096 0.000017206 3 1 0.000007307 -0.000065196 -0.000001902 4 6 -0.000332995 -0.001217264 0.000022711 5 1 -0.000101351 -0.000145098 -0.000010499 6 6 -0.000332995 -0.001217264 -0.000022711 7 1 -0.000101351 -0.000145098 0.000010499 8 6 0.000243949 -0.000580450 0.000000586 9 1 0.000109954 -0.000006096 -0.000017206 10 1 0.000007307 -0.000065196 0.000001903 11 6 0.000064414 0.001722635 0.000017469 12 1 0.000052192 0.000195056 -0.000008742 13 1 -0.000043469 0.000096413 -0.000009703 14 6 0.000064414 0.001722635 -0.000017469 15 1 -0.000043469 0.000096413 0.000009703 16 1 0.000052192 0.000195056 0.000008742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722635 RMS 0.000459247 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 = 0.000000029 at pt 35 Maximum DWI gradient std dev = 0.013753932 at pt 17 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 6.23251 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601070 -0.671541 1.502951 2 1 0 -1.380408 -0.008120 1.105306 3 1 0 -0.543707 -0.714833 2.598298 4 6 0 0.225595 -1.375340 0.724532 5 1 0 0.993943 -2.023571 1.183727 6 6 0 0.225595 -1.375340 -0.724532 7 1 0 0.993943 -2.023571 -1.183727 8 6 0 -0.601070 -0.671541 -1.502951 9 1 0 -1.380408 -0.008120 -1.105306 10 1 0 -0.543707 -0.714833 -2.598298 11 6 0 0.388587 1.950439 0.663484 12 1 0 -0.424211 2.389883 1.257099 13 1 0 1.198248 1.504964 1.257011 14 6 0 0.388587 1.950439 -0.663484 15 1 0 1.198248 1.504964 -1.257011 16 1 0 -0.424211 2.389883 -1.257099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098006 0.000000 3 H 1.097702 1.851631 0.000000 4 C 1.335906 2.143251 2.130515 0.000000 5 H 2.115173 3.115403 2.465395 1.105180 0.000000 6 C 2.477981 2.792283 3.474089 1.449064 2.156853 7 H 3.404451 3.865134 4.287292 2.156853 2.367454 8 C 3.005902 2.801875 4.101878 2.477981 3.404451 9 H 2.801875 2.210612 3.862149 2.792283 3.865134 10 H 4.101878 3.862149 5.196596 3.474089 4.287292 11 C 2.925560 2.675911 3.422915 3.330330 4.053377 12 H 3.076368 2.586072 3.384133 3.857821 4.636284 13 H 2.834644 2.993643 3.124253 3.086380 3.535205 14 C 3.542264 3.177091 4.314170 3.607486 4.423957 15 H 3.948684 3.810437 4.777584 3.628873 4.295288 16 H 4.125709 3.499384 4.951528 4.304186 5.239024 6 7 8 9 10 6 C 0.000000 7 H 1.105180 0.000000 8 C 1.335906 2.115173 0.000000 9 H 2.143251 3.115403 1.098006 0.000000 10 H 2.130515 2.465395 1.097702 1.851631 0.000000 11 C 3.607486 4.423957 3.542264 3.177091 4.314170 12 H 4.304186 5.239024 4.125709 3.499384 4.951528 13 H 3.628873 4.295288 3.948684 3.810437 4.777584 14 C 3.330330 4.053377 2.925560 2.675911 3.422915 15 H 3.086380 3.535205 2.834644 2.993643 3.124253 16 H 3.857821 4.636284 3.076368 2.586072 3.384133 11 12 13 14 15 11 C 0.000000 12 H 1.098241 0.000000 13 H 1.098304 1.848095 0.000000 14 C 1.326967 2.131288 2.131266 0.000000 15 H 2.131266 3.120289 2.514021 1.098304 0.000000 16 H 2.131288 2.514198 3.120289 1.098241 1.848095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.0913516 2.5773539 1.8189329 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3923940217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000087 0.000421 0.000000 Rot= 1.000000 0.000000 0.000000 0.000196 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) = 0.792067285637E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.97D-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 0.000272046 -0.000521916 -0.000009504 2 1 0.000114400 -0.000005256 0.000017213 3 1 0.000010471 -0.000057875 -0.000002118 4 6 -0.000332402 -0.001171088 0.000027296 5 1 -0.000104645 -0.000138277 -0.000011272 6 6 -0.000332403 -0.001171088 -0.000027296 7 1 -0.000104645 -0.000138277 0.000011272 8 6 0.000272047 -0.000521916 0.000009504 9 1 0.000114400 -0.000005256 -0.000017213 10 1 0.000010471 -0.000057875 0.000002118 11 6 0.000035760 0.001620160 0.000021552 12 1 0.000057128 0.000187553 -0.000011065 13 1 -0.000052758 0.000086698 -0.000011959 14 6 0.000035760 0.001620160 -0.000021552 15 1 -0.000052758 0.000086698 0.000011959 16 1 0.000057128 0.000187553 0.000011065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620160 RMS 0.000435504 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016362912 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 6.48186 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597811 -0.677326 1.503208 2 1 0 -1.369068 -0.004340 1.105802 3 1 0 -0.541769 -0.722657 2.598544 4 6 0 0.221842 -1.388901 0.724551 5 1 0 0.983048 -2.045669 1.183567 6 6 0 0.221842 -1.388901 -0.724551 7 1 0 0.983048 -2.045669 -1.183567 8 6 0 -0.597811 -0.677326 -1.503208 9 1 0 -1.369068 -0.004340 -1.105802 10 1 0 -0.541769 -0.722657 -2.598544 11 6 0 0.388855 1.968893 0.663442 12 1 0 -0.419137 2.417196 1.257024 13 1 0 1.193499 1.514406 1.257007 14 6 0 0.388855 1.968893 -0.663442 15 1 0 1.193499 1.514406 -1.257007 16 1 0 -0.419137 2.417196 -1.257024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098034 0.000000 3 H 1.097706 1.851670 0.000000 4 C 1.335843 2.143211 2.130454 0.000000 5 H 2.115099 3.115368 2.465276 1.105203 0.000000 6 C 2.478120 2.792525 3.474182 1.449102 2.156778 7 H 3.404443 3.865318 4.287166 2.156778 2.367134 8 C 3.006415 2.802620 4.102385 2.478120 3.404443 9 H 2.802620 2.211605 3.862976 2.792525 3.865318 10 H 4.102385 3.862976 5.197088 3.474182 4.287166 11 C 2.946387 2.679482 3.443128 3.362501 4.091492 12 H 3.109437 2.605586 3.416635 3.896249 4.678534 13 H 2.841319 2.982650 3.132943 3.107542 3.567046 14 C 3.559544 3.180278 4.330249 3.637197 4.458836 15 H 3.953639 3.802131 4.783396 3.646900 4.321438 16 H 4.150527 3.514137 4.973844 4.338648 5.276341 6 7 8 9 10 6 C 0.000000 7 H 1.105203 0.000000 8 C 1.335843 2.115099 0.000000 9 H 2.143211 3.115368 1.098034 0.000000 10 H 2.130454 2.465276 1.097706 1.851670 0.000000 11 C 3.637197 4.458836 3.559544 3.180278 4.330249 12 H 4.338648 5.276341 4.150527 3.514137 4.973844 13 H 3.646900 4.321438 3.953639 3.802131 4.783396 14 C 3.362501 4.091492 2.946387 2.679482 3.443128 15 H 3.107542 3.567046 2.841319 2.982650 3.132943 16 H 3.896249 4.678534 3.109437 2.605586 3.416635 11 12 13 14 15 11 C 0.000000 12 H 1.098256 0.000000 13 H 1.098331 1.848141 0.000000 14 C 1.326883 2.131200 2.131228 0.000000 15 H 2.131228 3.120252 2.514014 1.098331 0.000000 16 H 2.131200 2.514048 3.120252 1.098256 1.848141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1000386 2.5375254 1.7970562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1730482377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000091 0.000430 0.000000 Rot= 1.000000 0.000000 0.000000 0.000208 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) = 0.789726622134E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.23D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.89D-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 0.000296605 -0.000471176 -0.000017647 2 1 0.000118454 -0.000005086 0.000017294 3 1 0.000013131 -0.000051588 -0.000002350 4 6 -0.000331461 -0.001125883 0.000031798 5 1 -0.000107658 -0.000131322 -0.000012046 6 6 -0.000331460 -0.001125882 -0.000031798 7 1 -0.000107658 -0.000131321 0.000012046 8 6 0.000296604 -0.000471177 0.000017647 9 1 0.000118453 -0.000005086 -0.000017294 10 1 0.000013132 -0.000051587 0.000002350 11 6 0.000010449 0.001526612 0.000026742 12 1 0.000063989 0.000180474 -0.000014056 13 1 -0.000063508 0.000077968 -0.000014896 14 6 0.000010449 0.001526612 -0.000026742 15 1 -0.000063508 0.000077968 0.000014896 16 1 0.000063989 0.000180474 0.000014056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526612 RMS 0.000414001 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 = 0.000000025 at pt 37 Maximum DWI gradient std dev = 0.019506891 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 6.73121 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594159 -0.682755 1.503441 2 1 0 -1.356974 -0.000035 1.106263 3 1 0 -0.539394 -0.729981 2.598766 4 6 0 0.217966 -1.402570 0.724567 5 1 0 0.971604 -2.068158 1.183420 6 6 0 0.217966 -1.402570 -0.724567 7 1 0 0.971604 -2.068158 -1.183420 8 6 0 -0.594159 -0.682755 -1.503441 9 1 0 -1.356974 -0.000035 -1.106263 10 1 0 -0.539394 -0.729981 -2.598766 11 6 0 0.388842 1.987086 0.663404 12 1 0 -0.413591 2.445342 1.256959 13 1 0 1.187747 1.522545 1.256998 14 6 0 0.388842 1.987086 -0.663404 15 1 0 1.187747 1.522545 -1.256998 16 1 0 -0.413591 2.445342 -1.256959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098063 0.000000 3 H 1.097709 1.851708 0.000000 4 C 1.335786 2.143182 2.130397 0.000000 5 H 2.115034 3.115342 2.465165 1.105226 0.000000 6 C 2.478246 2.792754 3.474264 1.449134 2.156709 7 H 3.404435 3.865495 4.287046 2.156709 2.366840 8 C 3.006883 2.803311 4.102845 2.478246 3.404435 9 H 2.803311 2.212526 3.863742 2.792754 3.865495 10 H 4.102845 3.863742 5.197532 3.474264 4.287046 11 C 2.966480 2.681911 3.462615 3.394511 4.129774 12 H 3.142985 2.625367 3.449486 3.935573 4.721849 13 H 2.845922 2.969272 3.139623 3.127340 3.597956 14 C 3.576250 3.182491 4.345783 3.666801 4.493927 15 H 3.957091 3.791947 4.787882 3.663793 4.346897 16 H 4.175813 3.529116 4.996511 4.373984 5.314687 6 7 8 9 10 6 C 0.000000 7 H 1.105226 0.000000 8 C 1.335786 2.115034 0.000000 9 H 2.143182 3.115342 1.098063 0.000000 10 H 2.130397 2.465165 1.097709 1.851708 0.000000 11 C 3.666801 4.493927 3.576250 3.182491 4.345783 12 H 4.373984 5.314687 4.175813 3.529116 4.996511 13 H 3.663793 4.346897 3.957091 3.791947 4.787882 14 C 3.394511 4.129774 2.966480 2.681911 3.462615 15 H 3.127340 3.597955 2.845922 2.969272 3.139623 16 H 3.935573 4.721849 3.142985 2.625367 3.449486 11 12 13 14 15 11 C 0.000000 12 H 1.098274 0.000000 13 H 1.098363 1.848199 0.000000 14 C 1.326809 2.131125 2.131195 0.000000 15 H 2.131195 3.120228 2.513997 1.098363 0.000000 16 H 2.131125 2.513918 3.120228 1.098274 1.848199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095539 2.4991952 1.7757200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9616682271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000094 0.000437 0.000000 Rot= 1.000000 0.000000 0.000000 0.000220 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) = 0.787488154870E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-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=6.93D-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 0.000318536 -0.000426612 -0.000025206 2 1 0.000122167 -0.000005453 0.000017421 3 1 0.000015425 -0.000046098 -0.000002590 4 6 -0.000330275 -0.001081735 0.000036215 5 1 -0.000110431 -0.000124287 -0.000012817 6 6 -0.000330277 -0.001081737 -0.000036214 7 1 -0.000110431 -0.000124289 0.000012816 8 6 0.000318538 -0.000426610 0.000025205 9 1 0.000122167 -0.000005452 -0.000017421 10 1 0.000015425 -0.000046099 0.000002590 11 6 -0.000012358 0.001440374 0.000033392 12 1 0.000073116 0.000173440 -0.000017908 13 1 -0.000076180 0.000070371 -0.000018709 14 6 -0.000012357 0.001440375 -0.000033392 15 1 -0.000076180 0.000070372 0.000018709 16 1 0.000073116 0.000173440 0.000017908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440375 RMS 0.000394381 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023385731 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 6.98056 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590124 -0.687842 1.503654 2 1 0 -1.344142 0.004756 1.106690 3 1 0 -0.536600 -0.736832 2.598966 4 6 0 0.213977 -1.416304 0.724581 5 1 0 0.959632 -2.090960 1.183285 6 6 0 0.213977 -1.416304 -0.724581 7 1 0 0.959632 -2.090960 -1.183285 8 6 0 -0.590124 -0.687842 -1.503654 9 1 0 -1.344141 0.004756 -1.106690 10 1 0 -0.536600 -0.736832 -2.598966 11 6 0 0.388552 2.004992 0.663372 12 1 0 -0.407442 2.474422 1.256904 13 1 0 1.180857 1.529218 1.256985 14 6 0 0.388552 2.004992 -0.663372 15 1 0 1.180857 1.529218 -1.256985 16 1 0 -0.407442 2.474422 -1.256904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098096 0.000000 3 H 1.097713 1.851746 0.000000 4 C 1.335736 2.143164 2.130344 0.000000 5 H 2.114975 3.115327 2.465061 1.105247 0.000000 6 C 2.478360 2.792973 3.474336 1.449163 2.156644 7 H 3.404427 3.865667 4.286933 2.156644 2.366569 8 C 3.007308 2.803949 4.103261 2.478360 3.404427 9 H 2.803949 2.213380 3.864448 2.792973 3.865667 10 H 4.103261 3.864448 5.197931 3.474336 4.286933 11 C 2.985839 2.683226 3.481383 3.426295 4.168125 12 H 3.177132 2.645604 3.482809 3.975837 4.766238 13 H 2.848258 2.953335 3.144130 3.145539 3.627680 14 C 3.592375 3.183754 4.360774 3.696236 4.529139 15 H 3.958895 3.779757 4.790928 3.679343 4.371446 16 H 4.201662 3.544466 5.019618 4.410238 5.354076 6 7 8 9 10 6 C 0.000000 7 H 1.105247 0.000000 8 C 1.335736 2.114975 0.000000 9 H 2.143164 3.115327 1.098096 0.000000 10 H 2.130344 2.465061 1.097713 1.851746 0.000000 11 C 3.696236 4.529139 3.592375 3.183754 4.360774 12 H 4.410238 5.354076 4.201662 3.544466 5.019618 13 H 3.679343 4.371446 3.958895 3.779757 4.790928 14 C 3.426295 4.168125 2.985839 2.683226 3.481383 15 H 3.145539 3.627680 2.848258 2.953335 3.144130 16 H 3.975837 4.766238 3.177132 2.645604 3.482809 11 12 13 14 15 11 C 0.000000 12 H 1.098295 0.000000 13 H 1.098401 1.848271 0.000000 14 C 1.326743 2.131063 2.131168 0.000000 15 H 2.131168 3.120215 2.513969 1.098401 0.000000 16 H 2.131063 2.513809 3.120215 1.098295 1.848271 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1199031 2.4623492 1.7549373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7584985264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000096 0.000441 0.000000 Rot= 1.000000 0.000000 0.000000 0.000233 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) = 0.785341608721E-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=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.92D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.74D-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 0.000338464 -0.000387113 -0.000032275 2 1 0.000125545 -0.000006249 0.000017567 3 1 0.000017453 -0.000041245 -0.000002830 4 6 -0.000328907 -0.001038698 0.000040531 5 1 -0.000112974 -0.000117223 -0.000013572 6 6 -0.000328905 -0.001038696 -0.000040532 7 1 -0.000112975 -0.000117221 0.000013573 8 6 0.000338462 -0.000387115 0.000032276 9 1 0.000125545 -0.000006251 -0.000017567 10 1 0.000017453 -0.000041243 0.000002830 11 6 -0.000033238 0.001360328 0.000041933 12 1 0.000084950 0.000166015 -0.000022861 13 1 -0.000091292 0.000064185 -0.000023642 14 6 -0.000033239 0.001360328 -0.000041933 15 1 -0.000091292 0.000064185 0.000023641 16 1 0.000084950 0.000166015 0.000022861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360328 RMS 0.000376422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 39 Maximum DWI gradient std dev = 0.028267640 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 7.22991 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585714 -0.692595 1.503846 2 1 0 -1.330591 0.009992 1.107084 3 1 0 -0.533400 -0.743228 2.599145 4 6 0 0.209883 -1.430063 0.724594 5 1 0 0.947156 -2.113992 1.183160 6 6 0 0.209883 -1.430062 -0.724594 7 1 0 0.947156 -2.113992 -1.183160 8 6 0 -0.585714 -0.692595 -1.503846 9 1 0 -1.330591 0.009991 -1.107084 10 1 0 -0.533400 -0.743228 -2.599145 11 6 0 0.387984 2.022584 0.663343 12 1 0 -0.400537 2.504537 1.256860 13 1 0 1.172670 1.534250 1.256965 14 6 0 0.387984 2.022584 -0.663343 15 1 0 1.172669 1.534250 -1.256965 16 1 0 -0.400537 2.504537 -1.256860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098130 0.000000 3 H 1.097716 1.851783 0.000000 4 C 1.335690 2.143155 2.130295 0.000000 5 H 2.114924 3.115321 2.464966 1.105266 0.000000 6 C 2.478463 2.793181 3.474400 1.449188 2.156585 7 H 3.404419 3.865832 4.286826 2.156585 2.366321 8 C 3.007693 2.804537 4.103638 2.478463 3.404419 9 H 2.804537 2.214167 3.865098 2.793181 3.865832 10 H 4.103638 3.865098 5.198290 3.474400 4.286826 11 C 3.004452 2.683456 3.499427 3.457779 4.206441 12 H 3.212000 2.666494 3.516726 4.017088 4.811707 13 H 2.848105 2.934645 3.146272 3.161887 3.655951 14 C 3.607907 3.184092 4.375213 3.725434 4.564374 15 H 3.958893 3.765422 4.792407 3.693330 4.394854 16 H 4.228173 3.560336 5.043254 4.447454 5.394515 6 7 8 9 10 6 C 0.000000 7 H 1.105266 0.000000 8 C 1.335690 2.114924 0.000000 9 H 2.143155 3.115321 1.098130 0.000000 10 H 2.130295 2.464966 1.097716 1.851783 0.000000 11 C 3.725434 4.564374 3.607907 3.184092 4.375213 12 H 4.447454 5.394515 4.228173 3.560336 5.043254 13 H 3.693330 4.394854 3.958893 3.765422 4.792407 14 C 3.457779 4.206441 3.004452 2.683456 3.499427 15 H 3.161886 3.655951 2.848105 2.934645 3.146272 16 H 4.017088 4.811707 3.212000 2.666495 3.516725 11 12 13 14 15 11 C 0.000000 12 H 1.098320 0.000000 13 H 1.098448 1.848360 0.000000 14 C 1.326686 2.131015 2.131146 0.000000 15 H 2.131146 3.120217 2.513930 1.098448 0.000000 16 H 2.131015 2.513720 3.120217 1.098320 1.848360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1310962 2.4269825 1.7347242 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5638612427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000098 0.000444 0.000000 Rot= 1.000000 0.000000 0.000000 0.000247 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) = 0.783277490652E-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=1.55D-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=2.80D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-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 0.000356726 -0.000351982 -0.000038877 2 1 0.000128528 -0.000007390 0.000017700 3 1 0.000019284 -0.000036913 -0.000003061 4 6 -0.000327341 -0.000996794 0.000044708 5 1 -0.000115254 -0.000110175 -0.000014297 6 6 -0.000327343 -0.000996797 -0.000044707 7 1 -0.000115253 -0.000110176 0.000014297 8 6 0.000356727 -0.000351980 0.000038876 9 1 0.000128527 -0.000007387 -0.000017700 10 1 0.000019284 -0.000036914 0.000003061 11 6 -0.000052548 0.001285740 0.000052868 12 1 0.000100003 0.000157673 -0.000029200 13 1 -0.000109399 0.000059841 -0.000029983 14 6 -0.000052548 0.001285740 -0.000052868 15 1 -0.000109399 0.000059841 0.000029983 16 1 0.000100003 0.000157674 0.000029200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285740 RMS 0.000360007 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034481624 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 7.47925 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580942 -0.697025 1.504020 2 1 0 -1.316357 0.015620 1.107444 3 1 0 -0.529807 -0.749183 2.599306 4 6 0 0.205697 -1.443798 0.724605 5 1 0 0.934208 -2.137165 1.183047 6 6 0 0.205697 -1.443798 -0.724605 7 1 0 0.934208 -2.137165 -1.183047 8 6 0 -0.580942 -0.697025 -1.504020 9 1 0 -1.316356 0.015620 -1.107444 10 1 0 -0.529807 -0.749183 -2.599306 11 6 0 0.387141 2.039828 0.663318 12 1 0 -0.392699 2.535782 1.256827 13 1 0 1.163006 1.537472 1.256938 14 6 0 0.387141 2.039828 -0.663318 15 1 0 1.163006 1.537472 -1.256938 16 1 0 -0.392699 2.535782 -1.256827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098166 0.000000 3 H 1.097719 1.851820 0.000000 4 C 1.335650 2.143156 2.130249 0.000000 5 H 2.114878 3.115324 2.464878 1.105285 0.000000 6 C 2.478557 2.793377 3.474456 1.449211 2.156530 7 H 3.404411 3.865990 4.286727 2.156530 2.366094 8 C 3.008040 2.805074 4.103976 2.478557 3.404411 9 H 2.805074 2.214888 3.865693 2.793377 3.865990 10 H 4.103976 3.865693 5.198612 3.474456 4.286727 11 C 3.022305 2.682642 3.516735 3.488887 4.244605 12 H 3.247704 2.688247 3.551344 4.059359 4.858246 13 H 2.845238 2.913009 3.145848 3.176129 3.682495 14 C 3.622831 3.183539 4.389087 3.754318 4.599524 15 H 3.956921 3.748810 4.792184 3.705527 4.416881 16 H 4.255437 3.576889 5.067499 4.485667 5.436000 6 7 8 9 10 6 C 0.000000 7 H 1.105285 0.000000 8 C 1.335650 2.114878 0.000000 9 H 2.143156 3.115324 1.098166 0.000000 10 H 2.130249 2.464878 1.097719 1.851820 0.000000 11 C 3.754318 4.599524 3.622830 3.183539 4.389087 12 H 4.485667 5.436000 4.255437 3.576889 5.067499 13 H 3.705527 4.416881 3.956921 3.748810 4.792184 14 C 3.488887 4.244605 3.022305 2.682642 3.516735 15 H 3.176129 3.682495 2.845238 2.913009 3.145848 16 H 4.059359 4.858247 3.247704 2.688247 3.551344 11 12 13 14 15 11 C 0.000000 12 H 1.098350 0.000000 13 H 1.098505 1.848469 0.000000 14 C 1.326635 2.130980 2.131129 0.000000 15 H 2.131129 3.120233 2.513877 1.098505 0.000000 16 H 2.130980 2.513653 3.120233 1.098350 1.848469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1431416 2.3930946 1.7150993 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3781194910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000099 0.000444 0.000000 Rot= 1.000000 0.000000 0.000000 0.000261 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) = 0.781286693067E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-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=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.58D-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 0.000373384 -0.000320845 -0.000044956 2 1 0.000130975 -0.000008781 0.000017776 3 1 0.000020962 -0.000033039 -0.000003271 4 6 -0.000325492 -0.000956045 0.000048649 5 1 -0.000117171 -0.000103210 -0.000014960 6 6 -0.000325490 -0.000956043 -0.000048651 7 1 -0.000117172 -0.000103208 0.000014961 8 6 0.000373383 -0.000320847 0.000044957 9 1 0.000130976 -0.000008785 -0.000017777 10 1 0.000020962 -0.000033038 0.000003272 11 6 -0.000070433 0.001216203 0.000066745 12 1 0.000118801 0.000147780 -0.000037236 13 1 -0.000131027 0.000057938 -0.000038049 14 6 -0.000070434 0.001216203 -0.000066745 15 1 -0.000131027 0.000057937 0.000038048 16 1 0.000118801 0.000147780 0.000037237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216203 RMS 0.000345101 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.042386319 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 7.72859 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575826 -0.701144 1.504175 2 1 0 -1.301494 0.021575 1.107771 3 1 0 -0.525835 -0.754710 2.599449 4 6 0 0.201434 -1.457462 0.724616 5 1 0 0.920837 -2.160374 1.182944 6 6 0 0.201434 -1.457462 -0.724616 7 1 0 0.920837 -2.160374 -1.182944 8 6 0 -0.575826 -0.701144 -1.504175 9 1 0 -1.301494 0.021574 -1.107771 10 1 0 -0.525835 -0.754710 -2.599449 11 6 0 0.386028 2.056693 0.663296 12 1 0 -0.383730 2.568233 1.256804 13 1 0 1.151675 1.538735 1.256903 14 6 0 0.386028 2.056693 -0.663296 15 1 0 1.151675 1.538735 -1.256903 16 1 0 -0.383730 2.568232 -1.256804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098204 0.000000 3 H 1.097722 1.851855 0.000000 4 C 1.335613 2.143163 2.130206 0.000000 5 H 2.114839 3.115334 2.464800 1.105301 0.000000 6 C 2.478641 2.793561 3.474505 1.449232 2.156481 7 H 3.404403 3.866139 4.286636 2.156481 2.365888 8 C 3.008350 2.805562 4.104278 2.478641 3.404403 9 H 2.805562 2.215542 3.866231 2.793561 3.866139 10 H 4.104278 3.866231 5.198898 3.474505 4.286636 11 C 3.039392 2.680857 3.533295 3.519534 4.282489 12 H 3.284344 2.711082 3.586759 4.102664 4.905820 13 H 2.839447 2.888261 3.142668 3.188022 3.707043 14 C 3.637136 3.182155 4.402384 3.782811 4.634466 15 H 3.952831 3.729812 4.790134 3.715720 4.437291 16 H 4.283542 3.594297 5.092429 4.524893 5.478502 6 7 8 9 10 6 C 0.000000 7 H 1.105301 0.000000 8 C 1.335613 2.114839 0.000000 9 H 2.143163 3.115334 1.098204 0.000000 10 H 2.130206 2.464800 1.097722 1.851855 0.000000 11 C 3.782811 4.634466 3.637136 3.182156 4.402384 12 H 4.524893 5.478502 4.283542 3.594297 5.092429 13 H 3.715720 4.437290 3.952831 3.729812 4.790134 14 C 3.519534 4.282488 3.039392 2.680857 3.533295 15 H 3.188022 3.707042 2.839447 2.888261 3.142667 16 H 4.102664 4.905820 3.284344 2.711083 3.586759 11 12 13 14 15 11 C 0.000000 12 H 1.098386 0.000000 13 H 1.098574 1.848602 0.000000 14 C 1.326591 2.130958 2.131117 0.000000 15 H 2.131117 3.120265 2.513806 1.098574 0.000000 16 H 2.130958 2.513608 3.120265 1.098386 1.848602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1560375 2.3606827 1.6960811 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2016176066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000099 0.000442 0.000000 Rot= 1.000000 0.000000 0.000000 0.000275 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) = 0.779360346722E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=2.32D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.86D-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=8.50D-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 0.000388169 -0.000293642 -0.000050380 2 1 0.000132654 -0.000010345 0.000017738 3 1 0.000022503 -0.000029587 -0.000003448 4 6 -0.000323150 -0.000916434 0.000052213 5 1 -0.000118565 -0.000096403 -0.000015519 6 6 -0.000323150 -0.000916435 -0.000052211 7 1 -0.000118564 -0.000096406 0.000015518 8 6 0.000388169 -0.000293641 0.000050379 9 1 0.000132654 -0.000010341 -0.000017738 10 1 0.000022502 -0.000029588 0.000003448 11 6 -0.000086828 0.001151592 0.000084084 12 1 0.000141775 0.000135582 -0.000047273 13 1 -0.000156559 0.000059237 -0.000048136 14 6 -0.000086826 0.001151592 -0.000084084 15 1 -0.000156559 0.000059237 0.000048137 16 1 0.000141775 0.000135583 0.000047272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151592 RMS 0.000331743 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 = 0.000000095 at pt 41 Maximum DWI gradient std dev = 0.052297978 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 7.97793 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570395 -0.704975 1.504313 2 1 0 -1.286093 0.027761 1.108064 3 1 0 -0.521505 -0.759827 2.599575 4 6 0 0.197112 -1.471000 0.724626 5 1 0 0.907113 -2.183497 1.182851 6 6 0 0.197112 -1.471000 -0.724626 7 1 0 0.907113 -2.183497 -1.182851 8 6 0 -0.570395 -0.704975 -1.504313 9 1 0 -1.286093 0.027761 -1.108064 10 1 0 -0.521505 -0.759827 -2.599575 11 6 0 0.384656 2.073151 0.663276 12 1 0 -0.373415 2.601932 1.256793 13 1 0 1.138483 1.537936 1.256857 14 6 0 0.384657 2.073151 -0.663276 15 1 0 1.138483 1.537936 -1.256857 16 1 0 -0.373415 2.601932 -1.256793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098243 0.000000 3 H 1.097724 1.851889 0.000000 4 C 1.335580 2.143176 2.130167 0.000000 5 H 2.114804 3.115350 2.464730 1.105316 0.000000 6 C 2.478715 2.793731 3.474549 1.449251 2.156437 7 H 3.404395 3.866278 4.286553 2.156437 2.365702 8 C 3.008625 2.806000 4.104546 2.478715 3.404395 9 H 2.806000 2.216129 3.866714 2.793731 3.866278 10 H 4.104546 3.866714 5.199150 3.474549 4.286553 11 C 3.055724 2.678220 3.549105 3.549640 4.319951 12 H 3.322002 2.735226 3.623040 4.146985 4.954347 13 H 2.830573 2.860303 3.136585 3.197366 3.729353 14 C 3.650828 3.180043 4.415098 3.810834 4.669069 15 H 3.946514 3.708376 4.786162 3.723728 4.455870 16 H 4.312556 3.612740 5.118098 4.565118 5.521952 6 7 8 9 10 6 C 0.000000 7 H 1.105316 0.000000 8 C 1.335580 2.114804 0.000000 9 H 2.143176 3.115350 1.098243 0.000000 10 H 2.130167 2.464730 1.097724 1.851889 0.000000 11 C 3.810834 4.669069 3.650828 3.180043 4.415098 12 H 4.565118 5.521952 4.312556 3.612740 5.118098 13 H 3.723728 4.455870 3.946514 3.708375 4.786162 14 C 3.549640 4.319951 3.055724 2.678220 3.549105 15 H 3.197366 3.729353 2.830574 2.860303 3.136585 16 H 4.146985 4.954347 3.322002 2.735226 3.623040 11 12 13 14 15 11 C 0.000000 12 H 1.098428 0.000000 13 H 1.098657 1.848762 0.000000 14 C 1.326552 2.130950 2.131108 0.000000 15 H 2.131108 3.120314 2.513715 1.098657 0.000000 16 H 2.130950 2.513586 3.120314 1.098428 1.848762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1697621 2.3297305 1.6776832 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0345843181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000099 0.000439 0.000000 Rot= 1.000000 0.000000 0.000000 0.000288 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) = 0.777489913584E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.45D-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=6.87D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.42D-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 0.000400442 -0.000270596 -0.000054929 2 1 0.000133228 -0.000011968 0.000017510 3 1 0.000023896 -0.000026557 -0.000003574 4 6 -0.000319988 -0.000877938 0.000055178 5 1 -0.000119189 -0.000089864 -0.000015909 6 6 -0.000319988 -0.000877937 -0.000055180 7 1 -0.000119190 -0.000089861 0.000015910 8 6 0.000400442 -0.000270596 0.000054930 9 1 0.000133229 -0.000011973 -0.000017511 10 1 0.000023897 -0.000026555 0.000003575 11 6 -0.000101432 0.001092048 0.000105244 12 1 0.000169075 0.000120271 -0.000059520 13 1 -0.000186033 0.000064604 -0.000060446 14 6 -0.000101432 0.001092048 -0.000105244 15 1 -0.000186033 0.000064604 0.000060445 16 1 0.000169075 0.000120270 0.000059521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092048 RMS 0.000320012 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 = 0.000000124 at pt 43 Maximum DWI gradient std dev = 0.064386525 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 8.22726 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564696 -0.708553 1.504433 2 1 0 -1.270285 0.034052 1.108323 3 1 0 -0.516849 -0.764561 2.599685 4 6 0 0.192755 -1.484360 0.724635 5 1 0 0.893132 -2.206397 1.182769 6 6 0 0.192755 -1.484360 -0.724635 7 1 0 0.893132 -2.206397 -1.182769 8 6 0 -0.564696 -0.708553 -1.504433 9 1 0 -1.270286 0.034052 -1.108323 10 1 0 -0.516849 -0.764561 -2.599685 11 6 0 0.383050 2.089189 0.663259 12 1 0 -0.361535 2.636875 1.256795 13 1 0 1.123259 1.535054 1.256798 14 6 0 0.383050 2.089189 -0.663259 15 1 0 1.123259 1.535054 -1.256798 16 1 0 -0.361535 2.636875 -1.256795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098281 0.000000 3 H 1.097727 1.851921 0.000000 4 C 1.335550 2.143194 2.130132 0.000000 5 H 2.114774 3.115370 2.464668 1.105329 0.000000 6 C 2.478781 2.793886 3.474587 1.449270 2.156399 7 H 3.404387 3.866405 4.286478 2.156399 2.365538 8 C 3.008866 2.806387 4.104779 2.478781 3.404387 9 H 2.806387 2.216645 3.867140 2.793886 3.866405 10 H 4.104779 3.867140 5.199370 3.474587 4.286478 11 C 3.071345 2.674919 3.564191 3.579139 4.356850 12 H 3.360727 2.760898 3.660224 4.192256 5.003694 13 H 2.818562 2.829153 3.127543 3.204044 3.749253 14 C 3.663943 3.177359 4.427247 3.838323 4.703198 15 H 3.937939 3.684544 4.780235 3.729447 4.472461 16 H 4.342527 3.632395 5.144543 4.606287 5.566232 6 7 8 9 10 6 C 0.000000 7 H 1.105329 0.000000 8 C 1.335550 2.114774 0.000000 9 H 2.143194 3.115370 1.098281 0.000000 10 H 2.130132 2.464668 1.097727 1.851921 0.000000 11 C 3.838322 4.703197 3.663943 3.177360 4.427247 12 H 4.606287 5.566232 4.342527 3.632396 5.144543 13 H 3.729447 4.472460 3.937939 3.684544 4.780235 14 C 3.579139 4.356849 3.071345 2.674919 3.564190 15 H 3.204044 3.749252 2.818562 2.829154 3.127543 16 H 4.192256 5.003694 3.360727 2.760899 3.660224 11 12 13 14 15 11 C 0.000000 12 H 1.098476 0.000000 13 H 1.098756 1.848952 0.000000 14 C 1.326518 2.130956 2.131102 0.000000 15 H 2.131102 3.120380 2.513597 1.098756 0.000000 16 H 2.130956 2.513589 3.120380 1.098476 1.848952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1842624 2.3001919 1.6599075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8769947678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000098 0.000434 0.000000 Rot= 1.000000 0.000000 0.000000 0.000301 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) = 0.775667587402E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.34D-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 0.000409149 -0.000252200 -0.000058329 2 1 0.000132283 -0.000013572 0.000017011 3 1 0.000025100 -0.000023973 -0.000003632 4 6 -0.000315541 -0.000840494 0.000057280 5 1 -0.000118735 -0.000083695 -0.000016062 6 6 -0.000315541 -0.000840494 -0.000057278 7 1 -0.000118734 -0.000083699 0.000016060 8 6 0.000409150 -0.000252199 0.000058328 9 1 0.000132282 -0.000013567 -0.000017010 10 1 0.000025099 -0.000023975 0.000003631 11 6 -0.000113701 0.001037966 0.000130211 12 1 0.000200313 0.000101079 -0.000073989 13 1 -0.000218868 0.000074887 -0.000074951 14 6 -0.000113701 0.001037967 -0.000130211 15 1 -0.000218868 0.000074888 0.000074952 16 1 0.000200313 0.000101080 0.000073988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037967 RMS 0.000310003 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 = 0.000000168 at pt 15 Maximum DWI gradient std dev = 0.079143300 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 8.47660 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558796 -0.711937 1.504536 2 1 0 -1.254254 0.040281 1.108545 3 1 0 -0.511913 -0.768957 2.599780 4 6 0 0.188394 -1.497492 0.724644 5 1 0 0.879023 -2.228925 1.182697 6 6 0 0.188394 -1.497492 -0.724644 7 1 0 0.879023 -2.228925 -1.182697 8 6 0 -0.558796 -0.711937 -1.504536 9 1 0 -1.254254 0.040281 -1.108545 10 1 0 -0.511913 -0.768957 -2.599780 11 6 0 0.381248 2.104820 0.663244 12 1 0 -0.347883 2.672988 1.256809 13 1 0 1.105884 1.530190 1.256724 14 6 0 0.381248 2.104820 -0.663244 15 1 0 1.105884 1.530190 -1.256724 16 1 0 -0.347883 2.672988 -1.256809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098318 0.000000 3 H 1.097729 1.851950 0.000000 4 C 1.335522 2.143213 2.130100 0.000000 5 H 2.114747 3.115391 2.464616 1.105339 0.000000 6 C 2.478837 2.794023 3.474621 1.449289 2.156365 7 H 3.404378 3.866517 4.286413 2.156365 2.365394 8 C 3.009072 2.806721 4.104979 2.478837 3.404378 9 H 2.806721 2.217090 3.867507 2.794023 3.866517 10 H 4.104979 3.867507 5.199559 3.474621 4.286413 11 C 3.086353 2.671231 3.578617 3.607993 4.393057 12 H 3.400526 2.788303 3.698305 4.238361 5.053666 13 H 2.803517 2.795002 3.115629 3.208077 3.766681 14 C 3.676557 3.174338 4.438880 3.865240 4.736731 15 H 3.927194 3.658493 4.772417 3.732890 4.487002 16 H 4.373469 3.653430 5.171767 4.648297 5.611171 6 7 8 9 10 6 C 0.000000 7 H 1.105339 0.000000 8 C 1.335522 2.114747 0.000000 9 H 2.143213 3.115391 1.098318 0.000000 10 H 2.130100 2.464616 1.097729 1.851950 0.000000 11 C 3.865240 4.736731 3.676557 3.174338 4.438880 12 H 4.648296 5.611171 4.373469 3.653430 5.171767 13 H 3.732890 4.487002 3.927194 3.658493 4.772417 14 C 3.607993 4.393057 3.086353 2.671231 3.578617 15 H 3.208077 3.766682 2.803517 2.795002 3.115629 16 H 4.238361 5.053666 3.400526 2.788303 3.698305 11 12 13 14 15 11 C 0.000000 12 H 1.098530 0.000000 13 H 1.098870 1.849169 0.000000 14 C 1.326488 2.130975 2.131097 0.000000 15 H 2.131097 3.120461 2.513448 1.098870 0.000000 16 H 2.130975 2.513618 3.120461 1.098530 1.849169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1994438 2.2719724 1.6427344 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7283951744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000096 0.000427 0.000000 Rot= 1.000000 0.000000 0.000000 0.000313 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) = 0.773887044265E-01 A.U. after 10 cycles NFock= 9 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=1.55D-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=2.78D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.51D-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=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.26D-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 0.000412830 -0.000239171 -0.000060279 2 1 0.000129365 -0.000015063 0.000016164 3 1 0.000026029 -0.000021899 -0.000003604 4 6 -0.000309228 -0.000804003 0.000058221 5 1 -0.000116855 -0.000078017 -0.000015898 6 6 -0.000309229 -0.000804003 -0.000058223 7 1 -0.000116856 -0.000078013 0.000015900 8 6 0.000412829 -0.000239172 0.000060280 9 1 0.000129366 -0.000015069 -0.000016166 10 1 0.000026031 -0.000021897 0.000003605 11 6 -0.000122829 0.000989965 0.000158335 12 1 0.000234237 0.000077526 -0.000090343 13 1 -0.000253549 0.000090663 -0.000091240 14 6 -0.000122829 0.000989965 -0.000158335 15 1 -0.000253549 0.000090663 0.000091239 16 1 0.000234237 0.000077526 0.000090345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989965 RMS 0.000301741 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 = 0.000000212 at pt 45 Maximum DWI gradient std dev = 0.097174190 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 8.72593 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552782 -0.715211 1.504622 2 1 0 -1.238227 0.046244 1.108729 3 1 0 -0.506764 -0.773086 2.599859 4 6 0 0.184060 -1.510362 0.724654 5 1 0 0.864940 -2.250932 1.182635 6 6 0 0.184061 -1.510362 -0.724654 7 1 0 0.864940 -2.250932 -1.182635 8 6 0 -0.552782 -0.715211 -1.504622 9 1 0 -1.238227 0.046244 -1.108729 10 1 0 -0.506763 -0.773086 -2.599859 11 6 0 0.379306 2.120091 0.663231 12 1 0 -0.332302 2.710122 1.256837 13 1 0 1.086323 1.523606 1.256632 14 6 0 0.379306 2.120091 -0.663231 15 1 0 1.086323 1.523606 -1.256632 16 1 0 -0.332302 2.710122 -1.256837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098354 0.000000 3 H 1.097730 1.851975 0.000000 4 C 1.335496 2.143230 2.130072 0.000000 5 H 2.114722 3.115412 2.464573 1.105345 0.000000 6 C 2.478885 2.794139 3.474650 1.449307 2.156338 7 H 3.404368 3.866611 4.286357 2.156338 2.365271 8 C 3.009243 2.807000 4.105146 2.478885 3.404368 9 H 2.807000 2.217458 3.867811 2.794139 3.866611 10 H 4.105146 3.867811 5.199718 3.474650 4.286358 11 C 3.100914 2.667531 3.592510 3.636218 4.428484 12 H 3.441354 2.817602 3.737230 4.285129 5.104013 13 H 2.785761 2.758262 3.101126 3.209679 3.781749 14 C 3.688809 3.171292 4.450095 3.891598 4.769582 15 H 3.914523 3.630573 4.762902 3.734237 4.499574 16 H 4.405357 3.675982 5.199738 4.690993 5.656542 6 7 8 9 10 6 C 0.000000 7 H 1.105345 0.000000 8 C 1.335496 2.114722 0.000000 9 H 2.143230 3.115412 1.098354 0.000000 10 H 2.130072 2.464573 1.097730 1.851975 0.000000 11 C 3.891598 4.769581 3.688809 3.171293 4.450095 12 H 4.690993 5.656542 4.405357 3.675982 5.199738 13 H 3.734237 4.499574 3.914523 3.630573 4.762902 14 C 3.636218 4.428483 3.100914 2.667532 3.592510 15 H 3.209679 3.781748 2.785761 2.758262 3.101126 16 H 4.285129 5.104013 3.441354 2.817602 3.737230 11 12 13 14 15 11 C 0.000000 12 H 1.098585 0.000000 13 H 1.098997 1.849410 0.000000 14 C 1.326461 2.131004 2.131089 0.000000 15 H 2.131089 3.120551 2.513263 1.098997 0.000000 16 H 2.131004 2.513673 3.120551 1.098585 1.849410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2151611 2.2449090 1.6261131 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5877155545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000094 0.000420 0.000000 Rot= 1.000000 0.000000 0.000000 0.000321 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) = 0.772144489626E-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=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=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.17D-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 0.000409710 -0.000232352 -0.000060534 2 1 0.000124088 -0.000016436 0.000014926 3 1 0.000026563 -0.000020406 -0.000003485 4 6 -0.000300417 -0.000768326 0.000057750 5 1 -0.000113226 -0.000072885 -0.000015368 6 6 -0.000300417 -0.000768327 -0.000057747 7 1 -0.000113225 -0.000072890 0.000015366 8 6 0.000409711 -0.000232351 0.000060532 9 1 0.000124087 -0.000016430 -0.000014924 10 1 0.000026562 -0.000020408 0.000003484 11 6 -0.000127807 0.000948801 0.000188079 12 1 0.000268511 0.000049702 -0.000107747 13 1 -0.000287423 0.000111901 -0.000108367 14 6 -0.000127806 0.000948802 -0.000188079 15 1 -0.000287423 0.000111902 0.000108368 16 1 0.000268511 0.000049702 0.000107746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948802 RMS 0.000295085 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 = 0.000000272 at pt 47 Maximum DWI gradient std dev = 0.118331892 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 8.97527 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546763 -0.718488 1.504690 2 1 0 -1.222476 0.051701 1.108872 3 1 0 -0.501486 -0.777051 2.599923 4 6 0 0.179789 -1.522953 0.724663 5 1 0 0.851061 -2.272286 1.182585 6 6 0 0.179789 -1.522953 -0.724663 7 1 0 0.851061 -2.272286 -1.182585 8 6 0 -0.546763 -0.718488 -1.504690 9 1 0 -1.222475 0.051701 -1.108872 10 1 0 -0.501486 -0.777051 -2.599923 11 6 0 0.377299 2.135103 0.663218 12 1 0 -0.314711 2.748044 1.256876 13 1 0 1.064672 1.515747 1.256521 14 6 0 0.377299 2.135103 -0.663218 15 1 0 1.064672 1.515747 -1.256521 16 1 0 -0.314711 2.748044 -1.256876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098386 0.000000 3 H 1.097732 1.851995 0.000000 4 C 1.335471 2.143245 2.130049 0.000000 5 H 2.114698 3.115429 2.464540 1.105349 0.000000 6 C 2.478922 2.794232 3.474677 1.449326 2.156316 7 H 3.404356 3.866683 4.286312 2.156316 2.365169 8 C 3.009380 2.807221 4.105280 2.478922 3.404356 9 H 2.807221 2.217745 3.868051 2.794232 3.866683 10 H 4.105280 3.868051 5.199846 3.474677 4.286312 11 C 3.115277 2.664292 3.606068 3.663900 4.463100 12 H 3.483117 2.848895 3.776897 4.332343 5.154440 13 H 2.765884 2.719609 3.084558 3.209297 3.794771 14 C 3.700905 3.168619 4.461053 3.917473 4.801720 15 H 3.900361 3.601327 4.752045 3.733872 4.510438 16 H 4.438124 3.700144 5.228391 4.734178 5.702079 6 7 8 9 10 6 C 0.000000 7 H 1.105349 0.000000 8 C 1.335471 2.114698 0.000000 9 H 2.143245 3.115429 1.098386 0.000000 10 H 2.130049 2.464540 1.097732 1.851995 0.000000 11 C 3.917473 4.801720 3.700905 3.168619 4.461053 12 H 4.734178 5.702079 4.438123 3.700144 5.228391 13 H 3.733872 4.510438 3.900361 3.601327 4.752045 14 C 3.663900 4.463101 3.115277 2.664292 3.606068 15 H 3.209297 3.794771 2.765884 2.719609 3.084558 16 H 4.332343 5.154440 3.483117 2.848895 3.776897 11 12 13 14 15 11 C 0.000000 12 H 1.098638 0.000000 13 H 1.099132 1.849663 0.000000 14 C 1.326436 2.131041 2.131075 0.000000 15 H 2.131075 3.120644 2.513042 1.099132 0.000000 16 H 2.131041 2.513752 3.120644 1.098638 1.849663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2312148 2.2187571 1.6099535 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4531196214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000092 0.000413 0.000000 Rot= 1.000000 0.000000 0.000000 0.000326 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) = 0.770439742157E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=1.91D-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=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.09D-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 0.000397982 -0.000232460 -0.000058970 2 1 0.000116239 -0.000017701 0.000013299 3 1 0.000026543 -0.000019579 -0.000003276 4 6 -0.000288519 -0.000733306 0.000055697 5 1 -0.000107618 -0.000068326 -0.000014440 6 6 -0.000288518 -0.000733303 -0.000055700 7 1 -0.000107620 -0.000068321 0.000014442 8 6 0.000397981 -0.000232462 0.000058972 9 1 0.000116240 -0.000017707 -0.000013300 10 1 0.000026545 -0.000019577 0.000003276 11 6 -0.000127539 0.000915186 0.000216919 12 1 0.000299688 0.000018617 -0.000124790 13 1 -0.000316777 0.000137569 -0.000124806 14 6 -0.000127539 0.000915186 -0.000216919 15 1 -0.000316777 0.000137568 0.000124804 16 1 0.000299689 0.000018616 0.000124792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915186 RMS 0.000289613 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 = 0.000000355 at pt 15 Maximum DWI gradient std dev = 0.137894435 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 9.22462 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540867 -0.721910 1.504740 2 1 0 -1.207291 0.056395 1.108973 3 1 0 -0.496190 -0.780985 2.599971 4 6 0 0.175613 -1.535278 0.724672 5 1 0 0.837573 -2.292881 1.182545 6 6 0 0.175613 -1.535278 -0.724672 7 1 0 0.837573 -2.292881 -1.182545 8 6 0 -0.540867 -0.721910 -1.504740 9 1 0 -1.207291 0.056395 -1.108973 10 1 0 -0.496190 -0.780985 -2.599971 11 6 0 0.375322 2.150005 0.663206 12 1 0 -0.295154 2.786451 1.256924 13 1 0 1.041180 1.507238 1.256394 14 6 0 0.375322 2.150005 -0.663206 15 1 0 1.041180 1.507238 -1.256394 16 1 0 -0.295154 2.786451 -1.256924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098413 0.000000 3 H 1.097732 1.852011 0.000000 4 C 1.335447 2.143253 2.130029 0.000000 5 H 2.114676 3.115442 2.464518 1.105350 0.000000 6 C 2.478950 2.794298 3.474699 1.449345 2.156300 7 H 3.404342 3.866732 4.286278 2.156300 2.365090 8 C 3.009481 2.807379 4.105380 2.478950 3.404342 9 H 2.807379 2.217945 3.868221 2.794298 3.866732 10 H 4.105380 3.868221 5.199942 3.474699 4.286278 11 C 3.129773 2.662062 3.619571 3.691202 4.496957 12 H 3.525675 2.882202 3.817170 4.379755 5.204634 13 H 2.744749 2.679981 3.066703 3.207622 3.806286 14 C 3.713124 3.166778 4.471975 3.943019 4.833188 15 H 3.885336 3.571488 4.740361 3.732389 4.520042 16 H 4.471662 3.725945 5.257628 4.777624 5.747494 6 7 8 9 10 6 C 0.000000 7 H 1.105350 0.000000 8 C 1.335447 2.114676 0.000000 9 H 2.143253 3.115442 1.098413 0.000000 10 H 2.130029 2.464518 1.097732 1.852011 0.000000 11 C 3.943019 4.833188 3.713124 3.166778 4.471974 12 H 4.777624 5.747494 4.471662 3.725945 5.257628 13 H 3.732389 4.520041 3.885336 3.571488 4.740360 14 C 3.691202 4.496957 3.129773 2.662062 3.619570 15 H 3.207621 3.806285 2.744749 2.679982 3.066703 16 H 4.379755 5.204634 3.525675 2.882202 3.817170 11 12 13 14 15 11 C 0.000000 12 H 1.098682 0.000000 13 H 1.099267 1.849912 0.000000 14 C 1.326412 2.131080 2.131051 0.000000 15 H 2.131051 3.120728 2.512787 1.099267 0.000000 16 H 2.131080 2.513849 3.120728 1.098682 1.849912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2473534 2.1931926 1.5941257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3219678418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000091 0.000407 0.000000 Rot= 1.000000 0.000000 0.000000 0.000326 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) = 0.768776819980E-01 A.U. after 10 cycles NFock= 9 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=1.55D-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=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.00D-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 0.000376287 -0.000239707 -0.000055653 2 1 0.000105921 -0.000018947 0.000011366 3 1 0.000025809 -0.000019469 -0.000002996 4 6 -0.000273132 -0.000698798 0.000052054 5 1 -0.000099993 -0.000064274 -0.000013143 6 6 -0.000273134 -0.000698801 -0.000052051 7 1 -0.000099991 -0.000064279 0.000013141 8 6 0.000376288 -0.000239704 0.000055650 9 1 0.000105921 -0.000018939 -0.000011364 10 1 0.000025807 -0.000019472 0.000002995 11 6 -0.000121119 0.000889421 0.000241547 12 1 0.000323637 -0.000013582 -0.000139594 13 1 -0.000337409 0.000165356 -0.000138583 14 6 -0.000121120 0.000889420 -0.000241547 15 1 -0.000337409 0.000165357 0.000138584 16 1 0.000323637 -0.000013581 0.000139593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889421 RMS 0.000284585 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 = 0.000000418 at pt 15 Maximum DWI gradient std dev = 0.157784799 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 9.47397 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535231 -0.725636 1.504772 2 1 0 -1.192965 0.060069 1.109027 3 1 0 -0.491006 -0.785052 2.600003 4 6 0 0.171567 -1.547372 0.724682 5 1 0 0.824665 -2.312647 1.182517 6 6 0 0.171567 -1.547372 -0.724682 7 1 0 0.824665 -2.312647 -1.182517 8 6 0 -0.535231 -0.725636 -1.504772 9 1 0 -1.192965 0.060070 -1.109027 10 1 0 -0.491006 -0.785052 -2.600003 11 6 0 0.373478 2.164987 0.663194 12 1 0 -0.273818 2.824985 1.256977 13 1 0 1.016271 1.498834 1.256256 14 6 0 0.373478 2.164987 -0.663194 15 1 0 1.016271 1.498834 -1.256256 16 1 0 -0.273818 2.824985 -1.256977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098436 0.000000 3 H 1.097732 1.852022 0.000000 4 C 1.335422 2.143253 2.130014 0.000000 5 H 2.114655 3.115447 2.464508 1.105349 0.000000 6 C 2.478967 2.794334 3.474717 1.449364 2.156291 7 H 3.404326 3.866753 4.286255 2.156291 2.365033 8 C 3.009544 2.807470 4.105443 2.478967 3.404326 9 H 2.807470 2.218053 3.868317 2.794334 3.866753 10 H 4.105443 3.868317 5.200005 3.474717 4.286255 11 C 3.144791 2.661426 3.633358 3.718354 4.530173 12 H 3.568845 2.917444 3.857883 4.427100 5.254281 13 H 2.723451 2.640538 3.048552 3.205536 3.817006 14 C 3.725793 3.166258 4.483137 3.968447 4.864095 15 H 3.870233 3.541938 4.728504 3.730551 4.528985 16 H 4.505831 3.753341 5.287328 4.821084 5.792500 6 7 8 9 10 6 C 0.000000 7 H 1.105349 0.000000 8 C 1.335422 2.114655 0.000000 9 H 2.143253 3.115447 1.098436 0.000000 10 H 2.130014 2.464508 1.097732 1.852022 0.000000 11 C 3.968448 4.864095 3.725793 3.166257 4.483137 12 H 4.821084 5.792500 4.505831 3.753340 5.287328 13 H 3.730551 4.528986 3.870232 3.541938 4.728504 14 C 3.718354 4.530173 3.144791 2.661426 3.633358 15 H 3.205537 3.817006 2.723451 2.640538 3.048553 16 H 4.427100 5.254281 3.568845 2.917444 3.857883 11 12 13 14 15 11 C 0.000000 12 H 1.098712 0.000000 13 H 1.099393 1.850137 0.000000 14 C 1.326388 2.131114 2.131016 0.000000 15 H 2.131016 3.120793 2.512512 1.099393 0.000000 16 H 2.131114 2.513955 3.120793 1.098712 1.850137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2632825 2.1678404 1.5784725 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1909859525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000090 0.000403 0.000000 Rot= 1.000000 0.000000 0.000000 0.000320 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) = 0.767163354740E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=2.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.91D-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 0.000344396 -0.000253286 -0.000050818 2 1 0.000093616 -0.000020188 0.000009265 3 1 0.000024248 -0.000020067 -0.000002671 4 6 -0.000254229 -0.000664759 0.000046950 5 1 -0.000090552 -0.000060678 -0.000011540 6 6 -0.000254228 -0.000664755 -0.000046954 7 1 -0.000090553 -0.000060672 0.000011543 8 6 0.000344394 -0.000253289 0.000050821 9 1 0.000093616 -0.000020197 -0.000009267 10 1 0.000024251 -0.000020064 0.000002671 11 6 -0.000108218 0.000870908 0.000258477 12 1 0.000336462 -0.000043676 -0.000150098 13 1 -0.000345723 0.000191747 -0.000147690 14 6 -0.000108218 0.000870908 -0.000258477 15 1 -0.000345723 0.000191746 0.000147688 16 1 0.000336461 -0.000043677 0.000150099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870908 RMS 0.000279069 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 = 0.000000474 at pt 13 Maximum DWI gradient std dev = 0.175089198 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 9.72332 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529993 -0.729826 1.504782 2 1 0 -1.179761 0.062502 1.109032 3 1 0 -0.486082 -0.789430 2.600015 4 6 0 0.167681 -1.559280 0.724691 5 1 0 0.812512 -2.331543 1.182500 6 6 0 0.167681 -1.559280 -0.724691 7 1 0 0.812513 -2.331543 -1.182500 8 6 0 -0.529993 -0.729826 -1.504782 9 1 0 -1.179762 0.062502 -1.109032 10 1 0 -0.486081 -0.789429 -2.600015 11 6 0 0.371875 2.180251 0.663182 12 1 0 -0.251040 2.863269 1.257028 13 1 0 0.990504 1.491320 1.256117 14 6 0 0.371875 2.180251 -0.663182 15 1 0 0.990504 1.491320 -1.256117 16 1 0 -0.251040 2.863269 -1.257028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098454 0.000000 3 H 1.097732 1.852029 0.000000 4 C 1.335397 2.143244 2.130003 0.000000 5 H 2.114636 3.115446 2.464510 1.105345 0.000000 6 C 2.478971 2.794337 3.474730 1.449383 2.156288 7 H 3.404307 3.866746 4.286244 2.156288 2.365001 8 C 3.009565 2.807491 4.105465 2.478971 3.404307 9 H 2.807491 2.218064 3.868334 2.794337 3.866746 10 H 4.105465 3.868334 5.200031 3.474730 4.286244 11 C 3.160729 2.662934 3.647796 3.745607 4.562909 12 H 3.612413 2.954441 3.898855 4.474109 5.303091 13 H 2.703190 2.602538 3.031202 3.203999 3.827713 14 C 3.739249 3.167519 4.494836 3.993993 4.894588 15 H 3.855900 3.513616 4.717190 3.729182 4.537931 16 H 4.540457 3.782203 5.317353 4.864307 5.836825 6 7 8 9 10 6 C 0.000000 7 H 1.105345 0.000000 8 C 1.335397 2.114636 0.000000 9 H 2.143244 3.115446 1.098454 0.000000 10 H 2.130003 2.464510 1.097732 1.852029 0.000000 11 C 3.993993 4.894588 3.739249 3.167519 4.494835 12 H 4.864307 5.836825 4.540457 3.782204 5.317353 13 H 3.729182 4.537931 3.855900 3.513617 4.717190 14 C 3.745607 4.562909 3.160729 2.662935 3.647796 15 H 3.203999 3.827712 2.703190 2.602539 3.031202 16 H 4.474109 5.303091 3.612413 2.954442 3.898855 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.099500 1.850318 0.000000 14 C 1.326363 2.131137 2.130970 0.000000 15 H 2.130970 3.120830 2.512234 1.099500 0.000000 16 H 2.131137 2.514057 3.120830 1.098723 1.850318 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2786876 2.1423338 1.5628373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0567119359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000089 0.000402 0.000000 Rot= 1.000000 0.000000 0.000000 0.000309 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) = 0.765608452228E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=1.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.55D-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=6.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.82D-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 0.000303836 -0.000271075 -0.000044888 2 1 0.000080173 -0.000021411 0.000007186 3 1 0.000021881 -0.000021231 -0.000002331 4 6 -0.000232294 -0.000631221 0.000040717 5 1 -0.000079796 -0.000057454 -0.000009750 6 6 -0.000232294 -0.000631223 -0.000040712 7 1 -0.000079794 -0.000057461 0.000009747 8 6 0.000303839 -0.000271071 0.000044885 9 1 0.000080172 -0.000021402 -0.000007184 10 1 0.000021878 -0.000021235 0.000002331 11 6 -0.000089533 0.000857702 0.000265122 12 1 0.000335897 -0.000068087 -0.000154678 13 1 -0.000340164 0.000212776 -0.000150728 14 6 -0.000089532 0.000857701 -0.000265122 15 1 -0.000340165 0.000212778 0.000150730 16 1 0.000335897 -0.000068086 0.000154675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857702 RMS 0.000272225 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 = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188046259 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 9.97264 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525276 -0.734606 1.504771 2 1 0 -1.167885 0.063539 1.108987 3 1 0 -0.481566 -0.794273 2.600007 4 6 0 0.163989 -1.571042 0.724701 5 1 0 0.801267 -2.349550 1.182497 6 6 0 0.163988 -1.571042 -0.724701 7 1 0 0.801266 -2.349550 -1.182497 8 6 0 -0.525276 -0.734606 -1.504771 9 1 0 -1.167885 0.063539 -1.108987 10 1 0 -0.481566 -0.794274 -2.600007 11 6 0 0.370606 2.195961 0.663169 12 1 0 -0.227259 2.900950 1.257072 13 1 0 0.964492 1.485366 1.255987 14 6 0 0.370606 2.195961 -0.663169 15 1 0 0.964492 1.485366 -1.255987 16 1 0 -0.227258 2.900950 -1.257072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098466 0.000000 3 H 1.097731 1.852031 0.000000 4 C 1.335372 2.143226 2.129996 0.000000 5 H 2.114620 3.115439 2.464525 1.105339 0.000000 6 C 2.478962 2.794307 3.474737 1.449402 2.156293 7 H 3.404286 3.866711 4.286243 2.156293 2.364994 8 C 3.009541 2.807438 4.105444 2.478962 3.404286 9 H 2.807438 2.217973 3.868270 2.794307 3.866711 10 H 4.105444 3.868270 5.200015 3.474737 4.286243 11 C 3.177911 2.667008 3.663201 3.773167 4.595306 12 H 3.656151 2.992927 3.939902 4.520532 5.350811 13 H 2.685066 2.567145 3.015664 3.203857 3.839091 14 C 3.753770 3.170917 4.507329 4.019849 4.924796 15 H 3.843106 3.487366 4.707072 3.729016 4.547463 16 H 4.575353 3.812337 5.347561 4.907057 5.880230 6 7 8 9 10 6 C 0.000000 7 H 1.105339 0.000000 8 C 1.335372 2.114620 0.000000 9 H 2.143226 3.115439 1.098466 0.000000 10 H 2.129996 2.464525 1.097731 1.852031 0.000000 11 C 4.019849 4.924797 3.753770 3.170917 4.507329 12 H 4.907057 5.880231 4.575353 3.812337 5.347561 13 H 3.729016 4.547464 3.843106 3.487366 4.707072 14 C 3.773167 4.595306 3.177911 2.667008 3.663201 15 H 3.203857 3.839092 2.685066 2.567145 3.015665 16 H 4.520532 5.350811 3.656151 2.992927 3.939902 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 H 1.099581 1.850446 0.000000 14 C 1.326338 2.131144 2.130916 0.000000 15 H 2.130916 3.120835 2.511973 1.099581 0.000000 16 H 2.131144 2.514143 3.120835 1.098714 1.850446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2932723 2.1163983 1.5471029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9162030850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000088 0.000401 0.000000 Rot= 1.000000 0.000000 0.000000 0.000292 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) = 0.764119693933E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.01D-08 Max=4.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.73D-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 0.000258023 -0.000289823 -0.000038387 2 1 0.000066643 -0.000022470 0.000005296 3 1 0.000018888 -0.000022716 -0.000001998 4 6 -0.000208394 -0.000598275 0.000033825 5 1 -0.000068471 -0.000054566 -0.000007903 6 6 -0.000208394 -0.000598273 -0.000033829 7 1 -0.000068473 -0.000054560 0.000007905 8 6 0.000258021 -0.000289827 0.000038390 9 1 0.000066644 -0.000022477 -0.000005298 10 1 0.000018891 -0.000022712 0.000001998 11 6 -0.000067005 0.000846551 0.000261063 12 1 0.000322635 -0.000084246 -0.000152891 13 1 -0.000322320 0.000225545 -0.000147655 14 6 -0.000067005 0.000846552 -0.000261063 15 1 -0.000322320 0.000225543 0.000147653 16 1 0.000322636 -0.000084247 0.000152893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846552 RMS 0.000263672 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 = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195356185 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 10.22195 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521164 -0.740044 1.504735 2 1 0 -1.157454 0.063128 1.108892 3 1 0 -0.477581 -0.799686 2.599977 4 6 0 0.160518 -1.582675 0.724710 5 1 0 0.791030 -2.366663 1.182506 6 6 0 0.160518 -1.582674 -0.724710 7 1 0 0.791030 -2.366663 -1.182506 8 6 0 -0.521164 -0.740044 -1.504735 9 1 0 -1.157454 0.063128 -1.108892 10 1 0 -0.477581 -0.799686 -2.599977 11 6 0 0.369730 2.212200 0.663156 12 1 0 -0.202906 2.937760 1.257103 13 1 0 0.938756 1.481378 1.255872 14 6 0 0.369730 2.212200 -0.663156 15 1 0 0.938755 1.481378 -1.255873 16 1 0 -0.202906 2.937760 -1.257103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098472 0.000000 3 H 1.097730 1.852029 0.000000 4 C 1.335348 2.143201 2.129992 0.000000 5 H 2.114610 3.115428 2.464552 1.105333 0.000000 6 C 2.478940 2.794246 3.474736 1.449421 2.156307 7 H 3.404263 3.866650 4.286254 2.156307 2.365012 8 C 3.009470 2.807311 4.105377 2.478940 3.404263 9 H 2.807311 2.217784 3.868124 2.794246 3.866650 10 H 4.105377 3.868124 5.199954 3.474736 4.286254 11 C 3.196512 2.673851 3.679765 3.801136 4.627441 12 H 3.699845 3.032596 3.980862 4.566163 5.397257 13 H 2.669834 2.535179 3.002646 3.205652 3.851575 14 C 3.769508 3.176627 4.520778 4.046112 4.954791 15 H 3.832367 3.463761 4.698600 3.730520 4.557953 16 H 4.610344 3.843514 5.377826 4.949140 5.922542 6 7 8 9 10 6 C 0.000000 7 H 1.105333 0.000000 8 C 1.335348 2.114610 0.000000 9 H 2.143201 3.115428 1.098472 0.000000 10 H 2.129992 2.464552 1.097730 1.852029 0.000000 11 C 4.046112 4.954791 3.769508 3.176627 4.520778 12 H 4.949140 5.922542 4.610344 3.843514 5.377826 13 H 3.730520 4.557953 3.832367 3.463761 4.698600 14 C 3.801136 4.627441 3.196512 2.673852 3.679765 15 H 3.205652 3.851574 2.669834 2.535179 3.002646 16 H 4.566163 5.397256 3.699845 3.032596 3.980862 11 12 13 14 15 11 C 0.000000 12 H 1.098690 0.000000 13 H 1.099638 1.850524 0.000000 14 C 1.326313 2.131136 2.130860 0.000000 15 H 2.130860 3.120814 2.511745 1.099638 0.000000 16 H 2.131136 2.514205 3.120814 1.098690 1.850524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3068122 2.0899222 1.5312232 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7677499436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000085 0.000400 0.000000 Rot= 1.000000 0.000000 0.000000 0.000271 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) = 0.762700842935E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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=5.80D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.51D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.65D-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 0.000211423 -0.000306182 -0.000031921 2 1 0.000053986 -0.000023306 0.000003718 3 1 0.000015629 -0.000024172 -0.000001687 4 6 -0.000183984 -0.000565907 0.000026925 5 1 -0.000057424 -0.000051877 -0.000006155 6 6 -0.000183985 -0.000565911 -0.000026923 7 1 -0.000057423 -0.000051883 0.000006153 8 6 0.000211426 -0.000306178 0.000031919 9 1 0.000053986 -0.000023300 -0.000003716 10 1 0.000015627 -0.000024175 0.000001686 11 6 -0.000043458 0.000833773 0.000248806 12 1 0.000300657 -0.000092163 -0.000146056 13 1 -0.000296830 0.000229836 -0.000140101 14 6 -0.000043458 0.000833772 -0.000248807 15 1 -0.000296830 0.000229837 0.000140103 16 1 0.000300657 -0.000092163 0.000146054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833773 RMS 0.000253671 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 = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.196983325 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 10.47125 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517687 -0.746132 1.504677 2 1 0 -1.148487 0.061320 1.108752 3 1 0 -0.474190 -0.805692 2.599925 4 6 0 0.157290 -1.594170 0.724719 5 1 0 0.781849 -2.382892 1.182528 6 6 0 0.157289 -1.594170 -0.724719 7 1 0 0.781849 -2.382893 -1.182528 8 6 0 -0.517687 -0.746132 -1.504677 9 1 0 -1.148487 0.061321 -1.108752 10 1 0 -0.474190 -0.805692 -2.599925 11 6 0 0.369260 2.228959 0.663144 12 1 0 -0.178285 2.973566 1.257121 13 1 0 0.913586 1.479434 1.255777 14 6 0 0.369260 2.228959 -0.663144 15 1 0 0.913586 1.479434 -1.255777 16 1 0 -0.178285 2.973566 -1.257121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098474 0.000000 3 H 1.097729 1.852022 0.000000 4 C 1.335326 2.143171 2.129991 0.000000 5 H 2.114606 3.115416 2.464591 1.105327 0.000000 6 C 2.478904 2.794158 3.474726 1.449438 2.156328 7 H 3.404240 3.866567 4.286274 2.156328 2.365056 8 C 3.009353 2.807115 4.105264 2.478904 3.404240 9 H 2.807115 2.217504 3.867903 2.794158 3.866567 10 H 4.105264 3.867903 5.199850 3.474726 4.286274 11 C 3.216523 2.683428 3.697518 3.829496 4.659309 12 H 3.743345 3.073188 4.021626 4.610886 5.442340 13 H 2.657750 2.506952 2.992400 3.209524 3.865266 14 C 3.786461 3.184624 4.535211 4.072764 4.984567 15 H 3.823845 3.442992 4.691925 3.733817 4.569491 16 H 4.645306 3.875542 5.408064 4.990442 5.963673 6 7 8 9 10 6 C 0.000000 7 H 1.105327 0.000000 8 C 1.335326 2.114606 0.000000 9 H 2.143171 3.115416 1.098474 0.000000 10 H 2.129991 2.464591 1.097729 1.852022 0.000000 11 C 4.072765 4.984567 3.786461 3.184624 4.535211 12 H 4.990442 5.963673 4.645306 3.875541 5.408064 13 H 3.733817 4.569492 3.823845 3.442991 4.691925 14 C 3.829496 4.659310 3.216523 2.683427 3.697518 15 H 3.209525 3.865267 2.657750 2.506952 2.992400 16 H 4.610886 5.442340 3.743345 3.073187 4.021626 11 12 13 14 15 11 C 0.000000 12 H 1.098660 0.000000 13 H 1.099679 1.850571 0.000000 14 C 1.326287 2.131117 2.130806 0.000000 15 H 2.130806 3.120780 2.511554 1.099679 0.000000 16 H 2.131117 2.514242 3.120780 1.098660 1.850571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3191954 2.0629685 1.5152269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6111889911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000080 0.000398 0.000000 Rot= 1.000000 0.000000 0.000000 0.000250 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) = 0.761351628406E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=2.77D-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=5.79D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.08D-08 Max=6.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.56D-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 0.000168018 -0.000317848 -0.000025982 2 1 0.000042792 -0.000023870 0.000002476 3 1 0.000012471 -0.000025327 -0.000001407 4 6 -0.000160442 -0.000533993 0.000020615 5 1 -0.000047320 -0.000049256 -0.000004616 6 6 -0.000160443 -0.000533992 -0.000020618 7 1 -0.000047322 -0.000049252 0.000004617 8 6 0.000168016 -0.000317851 0.000025984 9 1 0.000042793 -0.000023876 -0.000002477 10 1 0.000012473 -0.000025324 0.000001408 11 6 -0.000021659 0.000816596 0.000233052 12 1 0.000275758 -0.000094719 -0.000136878 13 1 -0.000269619 0.000228418 -0.000130853 14 6 -0.000021658 0.000816597 -0.000233052 15 1 -0.000269619 0.000228416 0.000130851 16 1 0.000275759 -0.000094719 0.000136880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816597 RMS 0.000242942 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 = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194743776 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 10.72055 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514829 -0.752808 1.504598 2 1 0 -1.140932 0.058239 1.108576 3 1 0 -0.471393 -0.812248 2.599854 4 6 0 0.154315 -1.605504 0.724728 5 1 0 0.773717 -2.398261 1.182562 6 6 0 0.154315 -1.605504 -0.724728 7 1 0 0.773717 -2.398261 -1.182562 8 6 0 -0.514829 -0.752808 -1.504598 9 1 0 -1.140932 0.058239 -1.108576 10 1 0 -0.471393 -0.812248 -2.599854 11 6 0 0.369173 2.246155 0.663131 12 1 0 -0.153492 3.008376 1.257129 13 1 0 0.888996 1.479334 1.255698 14 6 0 0.369173 2.246155 -0.663131 15 1 0 0.888996 1.479334 -1.255698 16 1 0 -0.153492 3.008376 -1.257129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098470 0.000000 3 H 1.097728 1.852010 0.000000 4 C 1.335306 2.143139 2.129992 0.000000 5 H 2.114609 3.115404 2.464640 1.105321 0.000000 6 C 2.478858 2.794048 3.474710 1.449455 2.156356 7 H 3.404216 3.866469 4.286304 2.156356 2.365123 8 C 3.009195 2.806863 4.105112 2.478858 3.404216 9 H 2.806863 2.217152 3.867620 2.794048 3.866469 10 H 4.105112 3.867620 5.199708 3.474710 4.286304 11 C 3.237793 2.695518 3.716352 3.858139 4.690849 12 H 3.786596 3.114549 4.062160 4.654685 5.486073 13 H 2.648610 2.482290 2.984755 3.215263 3.879998 14 C 3.804509 3.194736 4.550544 4.099707 5.014064 15 H 3.817383 3.424896 4.686927 3.738726 4.581936 16 H 4.680193 3.908313 5.438249 5.030944 6.003627 6 7 8 9 10 6 C 0.000000 7 H 1.105321 0.000000 8 C 1.335306 2.114609 0.000000 9 H 2.143139 3.115404 1.098470 0.000000 10 H 2.129992 2.464640 1.097728 1.852010 0.000000 11 C 4.099707 5.014064 3.804509 3.194737 4.550544 12 H 5.030944 6.003627 4.680193 3.908313 5.438249 13 H 3.738726 4.581936 3.817383 3.424896 4.686927 14 C 3.858139 4.690848 3.237793 2.695518 3.716352 15 H 3.215263 3.879997 2.648610 2.482291 2.984755 16 H 4.654685 5.486073 3.786596 3.114550 4.062160 11 12 13 14 15 11 C 0.000000 12 H 1.098633 0.000000 13 H 1.099711 1.850609 0.000000 14 C 1.326263 2.131094 2.130759 0.000000 15 H 2.130759 3.120746 2.511396 1.099711 0.000000 16 H 2.131094 2.514259 3.120746 1.098633 1.850609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3304211 2.0357200 1.4991923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4476102512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000074 0.000394 0.000000 Rot= 1.000000 0.000000 0.000000 0.000229 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) = 0.760069263555E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=2.06D-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=4.37D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.08D-08 Max=6.28D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.49D-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 0.000129993 -0.000324159 -0.000020839 2 1 0.000033217 -0.000024213 0.000001534 3 1 0.000009679 -0.000026028 -0.000001163 4 6 -0.000138593 -0.000502359 0.000015266 5 1 -0.000038480 -0.000046556 -0.000003346 6 6 -0.000138595 -0.000502363 -0.000015264 7 1 -0.000038481 -0.000046560 0.000003345 8 6 0.000129995 -0.000324156 0.000020838 9 1 0.000033218 -0.000024208 -0.000001533 10 1 0.000009677 -0.000026031 0.000001162 11 6 -0.000003346 0.000794028 0.000218575 12 1 0.000252998 -0.000096098 -0.000128246 13 1 -0.000245467 0.000225385 -0.000122591 14 6 -0.000003346 0.000794027 -0.000218575 15 1 -0.000245467 0.000225387 0.000122593 16 1 0.000252998 -0.000096097 0.000128245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794028 RMS 0.000232234 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 = 0.000000358 at pt 63 Maximum DWI gradient std dev = 0.191752365 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 10.96987 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512547 -0.759986 1.504503 2 1 0 -1.134710 0.054023 1.108374 3 1 0 -0.469147 -0.819274 2.599768 4 6 0 0.151599 -1.616647 0.724735 5 1 0 0.766604 -2.412792 1.182604 6 6 0 0.151599 -1.616647 -0.724735 7 1 0 0.766603 -2.412792 -1.182604 8 6 0 -0.512547 -0.759986 -1.504503 9 1 0 -1.134710 0.054023 -1.108374 10 1 0 -0.469148 -0.819275 -2.599768 11 6 0 0.369423 2.263674 0.663120 12 1 0 -0.128432 3.042291 1.257131 13 1 0 0.864779 1.480737 1.255630 14 6 0 0.369423 2.263674 -0.663120 15 1 0 0.864779 1.480737 -1.255630 16 1 0 -0.128432 3.042291 -1.257132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098461 0.000000 3 H 1.097726 1.851993 0.000000 4 C 1.335288 2.143107 2.129994 0.000000 5 H 2.114618 3.115394 2.464697 1.105315 0.000000 6 C 2.478802 2.793925 3.474687 1.449471 2.156391 7 H 3.404194 3.866361 4.286340 2.156391 2.365208 8 C 3.009006 2.806568 4.104928 2.478802 3.404194 9 H 2.806568 2.216748 3.867290 2.793925 3.866361 10 H 4.104928 3.867290 5.199535 3.474687 4.286340 11 C 3.260110 2.709839 3.736091 3.886919 4.721965 12 H 3.829628 3.156656 4.102493 4.697613 5.528524 13 H 2.641932 2.460722 2.979281 3.222462 3.895450 14 C 3.823478 3.206737 4.566640 4.126800 5.043192 15 H 3.812637 3.409103 4.683322 3.744898 4.595018 16 H 4.715028 3.941822 5.468405 5.070692 6.042461 6 7 8 9 10 6 C 0.000000 7 H 1.105315 0.000000 8 C 1.335288 2.114618 0.000000 9 H 2.143107 3.115394 1.098461 0.000000 10 H 2.129994 2.464697 1.097726 1.851993 0.000000 11 C 4.126801 5.043192 3.823477 3.206737 4.566641 12 H 5.070692 6.042461 4.715028 3.941821 5.468405 13 H 3.744898 4.595018 3.812637 3.409102 4.683322 14 C 3.886919 4.721965 3.260110 2.709838 3.736092 15 H 3.222462 3.895451 2.641932 2.460722 2.979282 16 H 4.697613 5.528524 3.829628 3.156655 4.102493 11 12 13 14 15 11 C 0.000000 12 H 1.098615 0.000000 13 H 1.099744 1.850655 0.000000 14 C 1.326239 2.131072 2.130720 0.000000 15 H 2.130720 3.120719 2.511259 1.099744 0.000000 16 H 2.131072 2.514263 3.120719 1.098615 1.850655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3405541 2.0083992 1.4832128 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2787155004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000067 0.000387 0.000000 Rot= 1.000000 0.000000 0.000000 0.000211 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) = 0.758850159701E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.23D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.95D-08 Max=4.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097635 -0.000325685 -0.000016486 2 1 0.000025097 -0.000024362 0.000000814 3 1 0.000007316 -0.000026295 -0.000000953 4 6 -0.000118599 -0.000470950 0.000010945 5 1 -0.000030867 -0.000043734 -0.000002328 6 6 -0.000118600 -0.000470949 -0.000010947 7 1 -0.000030868 -0.000043730 0.000002329 8 6 0.000097634 -0.000325688 0.000016487 9 1 0.000025097 -0.000024367 -0.000000815 10 1 0.000007317 -0.000026293 0.000000953 11 6 0.000011045 0.000766607 0.000208469 12 1 0.000235071 -0.000099741 -0.000122076 13 1 -0.000226698 0.000224161 -0.000116978 14 6 0.000011045 0.000766609 -0.000208469 15 1 -0.000226698 0.000224159 0.000116976 16 1 0.000235071 -0.000099741 0.000122078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766609 RMS 0.000222055 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 = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191116080 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 11.21919 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510797 -0.767585 1.504398 2 1 0 -1.129755 0.048792 1.108156 3 1 0 -0.467401 -0.826688 2.599671 4 6 0 0.149147 -1.627565 0.724743 5 1 0 0.760486 -2.426496 1.182654 6 6 0 0.149147 -1.627565 -0.724743 7 1 0 0.760486 -2.426496 -1.182654 8 6 0 -0.510797 -0.767585 -1.504398 9 1 0 -1.129755 0.048792 -1.108156 10 1 0 -0.467401 -0.826688 -2.599671 11 6 0 0.369960 2.281406 0.663109 12 1 0 -0.102889 3.075438 1.257131 13 1 0 0.840616 1.483287 1.255568 14 6 0 0.369960 2.281406 -0.663109 15 1 0 0.840616 1.483287 -1.255568 16 1 0 -0.102889 3.075438 -1.257131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098448 0.000000 3 H 1.097725 1.851971 0.000000 4 C 1.335273 2.143075 2.129998 0.000000 5 H 2.114632 3.115384 2.464758 1.105310 0.000000 6 C 2.478742 2.793794 3.474660 1.449485 2.156429 7 H 3.404173 3.866248 4.286382 2.156429 2.365307 8 C 3.008796 2.806247 4.104724 2.478742 3.404173 9 H 2.806247 2.216313 3.866932 2.793794 3.866248 10 H 4.104724 3.866932 5.199342 3.474660 4.286382 11 C 3.283267 2.726128 3.756554 3.915687 4.752555 12 H 3.872513 3.199568 4.142689 4.739747 5.569762 13 H 2.637168 2.441694 2.975485 3.230682 3.911284 14 C 3.843196 3.220417 4.583356 4.153907 5.071852 15 H 3.809219 3.395192 4.680786 3.751954 4.608443 16 H 4.749869 3.976132 5.498580 5.109754 6.080234 6 7 8 9 10 6 C 0.000000 7 H 1.105310 0.000000 8 C 1.335273 2.114632 0.000000 9 H 2.143075 3.115384 1.098448 0.000000 10 H 2.129998 2.464758 1.097725 1.851971 0.000000 11 C 4.153907 5.071853 3.843196 3.220417 4.583356 12 H 5.109754 6.080234 4.749869 3.976132 5.498580 13 H 3.751954 4.608443 3.809219 3.395192 4.680786 14 C 3.915688 4.752555 3.283267 2.726128 3.756554 15 H 3.230682 3.911284 2.637168 2.441694 2.975485 16 H 4.739747 5.569762 3.872513 3.199568 4.142689 11 12 13 14 15 11 C 0.000000 12 H 1.098607 0.000000 13 H 1.099781 1.850716 0.000000 14 C 1.326217 2.131055 2.130687 0.000000 15 H 2.130687 3.120705 2.511135 1.099781 0.000000 16 H 2.131055 2.514263 3.120705 1.098607 1.850716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3496720 1.9812112 1.4673747 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1062495975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000058 0.000379 0.000000 Rot= 1.000000 0.000000 0.000000 0.000197 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) = 0.757690823940E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.05D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.35D-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 0.000070031 -0.000323601 -0.000012811 2 1 0.000018146 -0.000024404 0.000000264 3 1 0.000005344 -0.000026204 -0.000000771 4 6 -0.000100191 -0.000439787 0.000007505 5 1 -0.000024263 -0.000040771 -0.000001526 6 6 -0.000100193 -0.000439790 -0.000007504 7 1 -0.000024264 -0.000040774 0.000001525 8 6 0.000070032 -0.000323598 0.000012811 9 1 0.000018147 -0.000024400 -0.000000264 10 1 0.000005342 -0.000026206 0.000000771 11 6 0.000022003 0.000735628 0.000203858 12 1 0.000222422 -0.000107497 -0.000119107 13 1 -0.000213491 0.000226636 -0.000114556 14 6 0.000022003 0.000735627 -0.000203858 15 1 -0.000213490 0.000226637 0.000114558 16 1 0.000222422 -0.000107497 0.000119106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735628 RMS 0.000212687 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 = 0.000000318 at pt 15 Maximum DWI gradient std dev = 0.194940732 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 11.46853 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509550 -0.775539 1.504287 2 1 0 -1.126039 0.042627 1.107933 3 1 0 -0.466110 -0.834420 2.599569 4 6 0 0.146970 -1.638223 0.724749 5 1 0 0.755367 -2.439363 1.182708 6 6 0 0.146969 -1.638223 -0.724749 7 1 0 0.755366 -2.439364 -1.182708 8 6 0 -0.509550 -0.775539 -1.504287 9 1 0 -1.126038 0.042628 -1.107933 10 1 0 -0.466110 -0.834421 -2.599569 11 6 0 0.370745 2.299252 0.663098 12 1 0 -0.076607 3.107918 1.257132 13 1 0 0.816172 1.486689 1.255507 14 6 0 0.370746 2.299252 -0.663098 15 1 0 0.816172 1.486689 -1.255507 16 1 0 -0.076607 3.107918 -1.257132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098431 0.000000 3 H 1.097724 1.851945 0.000000 4 C 1.335261 2.143044 2.130003 0.000000 5 H 2.114649 3.115374 2.464821 1.105305 0.000000 6 C 2.478678 2.793659 3.474631 1.449498 2.156470 7 H 3.404154 3.866135 4.286428 2.156471 2.365416 8 C 3.008574 2.805913 4.104508 2.478678 3.404154 9 H 2.805913 2.215866 3.866561 2.793659 3.866135 10 H 4.104508 3.866561 5.199138 3.474631 4.286428 11 C 3.307092 2.744193 3.777585 3.944310 4.782509 12 H 3.915324 3.243390 4.182808 4.781137 5.609817 13 H 2.633839 2.424722 2.972928 3.239539 3.927198 14 C 3.863524 3.235625 4.600568 4.180897 5.099941 15 H 3.806794 3.382802 4.679039 3.759564 4.621956 16 H 4.784779 4.011340 5.528824 5.148174 6.116970 6 7 8 9 10 6 C 0.000000 7 H 1.105305 0.000000 8 C 1.335261 2.114649 0.000000 9 H 2.143044 3.115374 1.098431 0.000000 10 H 2.130003 2.464821 1.097724 1.851945 0.000000 11 C 4.180897 5.099942 3.863524 3.235624 4.600568 12 H 5.148174 6.116971 4.784779 4.011339 5.528824 13 H 3.759564 4.621956 3.806794 3.382801 4.679040 14 C 3.944310 4.782510 3.307092 2.744192 3.777585 15 H 3.239539 3.927199 2.633839 2.424721 2.972929 16 H 4.781137 5.609818 3.915324 3.243389 4.182809 11 12 13 14 15 11 C 0.000000 12 H 1.098609 0.000000 13 H 1.099823 1.850795 0.000000 14 C 1.326196 2.131044 2.130659 0.000000 15 H 2.130659 3.120704 2.511014 1.099823 0.000000 16 H 2.131044 2.514264 3.120704 1.098609 1.850795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3578280 1.9543208 1.4517497 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9316994411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000050 0.000370 0.000000 Rot= 1.000000 0.000000 0.000000 0.000185 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) = 0.756588029454E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=2.28D-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=4.35D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.77D-07 Max=3.08D-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=5.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-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 0.000045984 -0.000319048 -0.000009697 2 1 0.000012102 -0.000024410 -0.000000156 3 1 0.000003652 -0.000025873 -0.000000616 4 6 -0.000083002 -0.000408961 0.000004765 5 1 -0.000018427 -0.000037679 -0.000000892 6 6 -0.000083003 -0.000408960 -0.000004766 7 1 -0.000018427 -0.000037676 0.000000893 8 6 0.000045982 -0.000319051 0.000009698 9 1 0.000012101 -0.000024413 0.000000156 10 1 0.000003654 -0.000025871 0.000000616 11 6 0.000030340 0.000702410 0.000204567 12 1 0.000214216 -0.000119893 -0.000119263 13 1 -0.000204865 0.000233453 -0.000115185 14 6 0.000030341 0.000702413 -0.000204567 15 1 -0.000204865 0.000233451 0.000115183 16 1 0.000214216 -0.000119893 0.000119265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702413 RMS 0.000204300 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 = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203472542 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 11.71787 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508795 -0.783803 1.504173 2 1 0 -1.123565 0.035575 1.107710 3 1 0 -0.465253 -0.842422 2.599465 4 6 0 0.145084 -1.648582 0.724755 5 1 0 0.751271 -2.451360 1.182765 6 6 0 0.145084 -1.648582 -0.724755 7 1 0 0.751271 -2.451360 -1.182765 8 6 0 -0.508795 -0.783803 -1.504173 9 1 0 -1.123564 0.035575 -1.107710 10 1 0 -0.465253 -0.842422 -2.599465 11 6 0 0.371752 2.317131 0.663089 12 1 0 -0.049338 3.139783 1.257136 13 1 0 0.791149 1.490732 1.255444 14 6 0 0.371752 2.317132 -0.663089 15 1 0 0.791149 1.490732 -1.255444 16 1 0 -0.049338 3.139783 -1.257136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098411 0.000000 3 H 1.097723 1.851914 0.000000 4 C 1.335250 2.143014 2.130010 0.000000 5 H 2.114667 3.115364 2.464884 1.105300 0.000000 6 C 2.478613 2.793525 3.474600 1.449511 2.156513 7 H 3.404137 3.866023 4.286476 2.156513 2.365530 8 C 3.008347 2.805576 4.104288 2.478613 3.404137 9 H 2.805576 2.215419 3.866186 2.793525 3.866023 10 H 4.104288 3.866186 5.198930 3.474600 4.286476 11 C 3.331453 2.763903 3.799067 3.972665 4.811716 12 H 3.958113 3.288221 4.222889 4.821791 5.648663 13 H 2.631583 2.409447 2.971287 3.248742 3.942964 14 C 3.884351 3.252260 4.618183 4.207657 5.127351 15 H 3.805109 3.371662 4.677871 3.767477 4.635358 16 H 4.819799 4.047538 5.559165 5.185956 6.152640 6 7 8 9 10 6 C 0.000000 7 H 1.105300 0.000000 8 C 1.335250 2.114667 0.000000 9 H 2.143014 3.115364 1.098411 0.000000 10 H 2.130010 2.464884 1.097723 1.851914 0.000000 11 C 4.207657 5.127351 3.884351 3.252260 4.618183 12 H 5.185956 6.152640 4.819799 4.047538 5.559165 13 H 3.767477 4.635358 3.805109 3.371662 4.677871 14 C 3.972665 4.811716 3.331453 2.763903 3.799067 15 H 3.248742 3.942964 2.631583 2.409447 2.971287 16 H 4.821792 5.648663 3.958113 3.288221 4.222889 11 12 13 14 15 11 C 0.000000 12 H 1.098619 0.000000 13 H 1.099871 1.850890 0.000000 14 C 1.326177 2.131041 2.130633 0.000000 15 H 2.130633 3.120713 2.510888 1.099871 0.000000 16 H 2.131041 2.514272 3.120713 1.098619 1.850890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3650389 1.9278540 1.4363964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7562302414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000041 0.000360 0.000000 Rot= 1.000000 0.000000 0.000000 0.000175 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) = 0.755538738952E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.77D-07 Max=3.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.23D-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 0.000024459 -0.000312964 -0.000007099 2 1 0.000006801 -0.000024485 -0.000000457 3 1 0.000002157 -0.000025379 -0.000000487 4 6 -0.000066712 -0.000378499 0.000002605 5 1 -0.000013203 -0.000034435 -0.000000407 6 6 -0.000066712 -0.000378501 -0.000002605 7 1 -0.000013204 -0.000034437 0.000000407 8 6 0.000024460 -0.000312962 0.000007098 9 1 0.000006803 -0.000024482 0.000000457 10 1 0.000002154 -0.000025381 0.000000487 11 6 0.000036802 0.000667969 0.000209891 12 1 0.000209191 -0.000136751 -0.000122138 13 1 -0.000199494 0.000244544 -0.000118432 14 6 0.000036801 0.000667969 -0.000209891 15 1 -0.000199493 0.000244546 0.000118433 16 1 0.000209191 -0.000136751 0.000122136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667969 RMS 0.000197016 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 = 0.000000338 at pt 17 Maximum DWI gradient std dev = 0.217298447 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 11.96721 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508533 -0.792345 1.504061 2 1 0 -1.122361 0.027657 1.107491 3 1 0 -0.464826 -0.850657 2.599361 4 6 0 0.143510 -1.658602 0.724761 5 1 0 0.748246 -2.462439 1.182823 6 6 0 0.143510 -1.658603 -0.724761 7 1 0 0.748245 -2.462440 -1.182823 8 6 0 -0.508533 -0.792345 -1.504061 9 1 0 -1.122360 0.027657 -1.107491 10 1 0 -0.464827 -0.850658 -2.599361 11 6 0 0.372960 2.334975 0.663080 12 1 0 -0.020868 3.171029 1.257145 13 1 0 0.765301 1.495281 1.255377 14 6 0 0.372961 2.334975 -0.663080 15 1 0 0.765302 1.495281 -1.255377 16 1 0 -0.020868 3.171029 -1.257145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098387 0.000000 3 H 1.097722 1.851881 0.000000 4 C 1.335241 2.142984 2.130017 0.000000 5 H 2.114687 3.115353 2.464947 1.105297 0.000000 6 C 2.478549 2.793394 3.474570 1.449522 2.156557 7 H 3.404123 3.865914 4.286526 2.156557 2.365647 8 C 3.008121 2.805244 4.104068 2.478549 3.404123 9 H 2.805244 2.214983 3.865817 2.793394 3.865914 10 H 4.104068 3.865817 5.198722 3.474570 4.286526 11 C 3.356249 2.785176 3.820906 4.000639 4.840057 12 H 4.000889 3.334137 4.262933 4.861665 5.686213 13 H 2.630158 2.395634 2.970342 3.258091 3.958422 14 C 3.905593 3.270264 4.636125 4.234077 5.153967 15 H 3.803996 3.361598 4.677141 3.775520 4.648512 16 H 4.854937 4.084799 5.589606 5.223056 6.187160 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335241 2.114687 0.000000 9 H 2.142984 3.115353 1.098387 0.000000 10 H 2.130017 2.464947 1.097722 1.851881 0.000000 11 C 4.234077 5.153968 3.905593 3.270263 4.636126 12 H 5.223056 6.187160 4.854936 4.084798 5.589606 13 H 3.775520 4.648512 3.803995 3.361596 4.677141 14 C 4.000639 4.840058 3.356250 2.785175 3.820907 15 H 3.258092 3.958423 2.630159 2.395633 2.970343 16 H 4.861666 5.686214 4.000890 3.334136 4.262934 11 12 13 14 15 11 C 0.000000 12 H 1.098636 0.000000 13 H 1.099924 1.850998 0.000000 14 C 1.326160 2.131045 2.130608 0.000000 15 H 2.130608 3.120730 2.510753 1.099924 0.000000 16 H 2.131045 2.514291 3.120731 1.098636 1.850998 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3712893 1.9019086 1.4213639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5807408216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000031 0.000348 0.000000 Rot= 1.000000 0.000000 0.000000 0.000166 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) = 0.754540067445E-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=1.44D-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=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.77D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.18D-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 0.000004865 -0.000305919 -0.000005045 2 1 0.000002179 -0.000024722 -0.000000635 3 1 0.000000780 -0.000024785 -0.000000388 4 6 -0.000051202 -0.000348429 0.000000988 5 1 -0.000008522 -0.000031000 -0.000000064 6 6 -0.000051205 -0.000348429 -0.000000988 7 1 -0.000008522 -0.000030999 0.000000064 8 6 0.000004864 -0.000305920 0.000005046 9 1 0.000002177 -0.000024724 0.000000634 10 1 0.000000782 -0.000024784 0.000000388 11 6 0.000041909 0.000632925 0.000219025 12 1 0.000206102 -0.000157645 -0.000127253 13 1 -0.000196109 0.000259575 -0.000123843 14 6 0.000041910 0.000632929 -0.000219025 15 1 -0.000196109 0.000259573 0.000123840 16 1 0.000206102 -0.000157646 0.000127256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632929 RMS 0.000190935 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 = 0.000000361 at pt 17 Maximum DWI gradient std dev = 0.235967153 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 12.21655 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508775 -0.801141 1.503950 2 1 0 -1.122462 0.018884 1.107281 3 1 0 -0.464838 -0.859103 2.599259 4 6 0 0.142271 -1.668242 0.724766 5 1 0 0.746340 -2.472545 1.182883 6 6 0 0.142271 -1.668242 -0.724766 7 1 0 0.746340 -2.472545 -1.182883 8 6 0 -0.508775 -0.801141 -1.503950 9 1 0 -1.122461 0.018885 -1.107281 10 1 0 -0.464838 -0.859103 -2.599259 11 6 0 0.374360 2.352718 0.663072 12 1 0 0.008974 3.201597 1.257162 13 1 0 0.738439 1.500269 1.255302 14 6 0 0.374360 2.352718 -0.663072 15 1 0 0.738439 1.500269 -1.255302 16 1 0 0.008974 3.201598 -1.257162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098362 0.000000 3 H 1.097721 1.851845 0.000000 4 C 1.335235 2.142956 2.130025 0.000000 5 H 2.114708 3.115342 2.465009 1.105294 0.000000 6 C 2.478487 2.793267 3.474540 1.449532 2.156601 7 H 3.404111 3.865810 4.286577 2.156601 2.365765 8 C 3.007899 2.804920 4.103853 2.478487 3.404111 9 H 2.804920 2.214561 3.865458 2.793267 3.865810 10 H 4.103853 3.865458 5.198517 3.474540 4.286577 11 C 3.381394 2.807949 3.843028 4.028125 4.867416 12 H 4.043622 3.381164 4.302906 4.900668 5.722335 13 H 2.629420 2.383141 2.969971 3.267467 3.973481 14 C 3.927179 3.289590 4.654336 4.260056 5.179680 15 H 3.803353 3.352499 4.676767 3.783589 4.661336 16 H 4.890165 4.123154 5.620122 5.259386 6.220404 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335235 2.114708 0.000000 9 H 2.142956 3.115342 1.098362 0.000000 10 H 2.130025 2.465009 1.097721 1.851845 0.000000 11 C 4.260056 5.179680 3.927179 3.289590 4.654336 12 H 5.259386 6.220404 4.890165 4.123154 5.620122 13 H 3.783589 4.661336 3.803353 3.352498 4.676766 14 C 4.028125 4.867416 3.381394 2.807949 3.843028 15 H 3.267468 3.973482 2.629421 2.383141 2.969971 16 H 4.900668 5.722336 4.043622 3.381164 4.302907 11 12 13 14 15 11 C 0.000000 12 H 1.098657 0.000000 13 H 1.099981 1.851119 0.000000 14 C 1.326143 2.131057 2.130582 0.000000 15 H 2.130582 3.120755 2.510603 1.099981 0.000000 16 H 2.131057 2.514325 3.120755 1.098657 1.851119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3765423 1.8765635 1.4066963 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4059484770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000021 0.000334 0.000000 Rot= 1.000000 0.000000 0.000000 0.000158 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) = 0.753589351280E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.77D-07 Max=2.90D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.68D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.14D-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 -0.000013014 -0.000298215 -0.000003628 2 1 -0.000001753 -0.000025206 -0.000000676 3 1 -0.000000507 -0.000024118 -0.000000326 4 6 -0.000036518 -0.000318735 -0.000000051 5 1 -0.000004404 -0.000027319 0.000000129 6 6 -0.000036517 -0.000318735 0.000000051 7 1 -0.000004405 -0.000027320 -0.000000129 8 6 -0.000013014 -0.000298215 0.000003627 9 1 -0.000001751 -0.000025204 0.000000677 10 1 -0.000000509 -0.000024119 0.000000326 11 6 0.000045949 0.000597583 0.000231244 12 1 0.000203854 -0.000182101 -0.000134193 13 1 -0.000193607 0.000278110 -0.000130997 14 6 0.000045949 0.000597583 -0.000231244 15 1 -0.000193607 0.000278111 0.000130999 16 1 0.000203853 -0.000182101 0.000134192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597583 RMS 0.000186126 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 = 0.000000394 at pt 19 Maximum DWI gradient std dev = 0.259063058 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 12.46588 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509528 -0.810166 1.503842 2 1 0 -1.123892 0.009270 1.107079 3 1 0 -0.465300 -0.867737 2.599159 4 6 0 0.141386 -1.677460 0.724771 5 1 0 0.745597 -2.481623 1.182942 6 6 0 0.141386 -1.677460 -0.724771 7 1 0 0.745596 -2.481624 -1.182942 8 6 0 -0.509528 -0.810166 -1.503842 9 1 0 -1.123892 0.009270 -1.107079 10 1 0 -0.465301 -0.867737 -2.599159 11 6 0 0.375941 2.370301 0.663064 12 1 0 0.040313 3.231388 1.257188 13 1 0 0.710420 1.505677 1.255217 14 6 0 0.375941 2.370301 -0.663064 15 1 0 0.710420 1.505678 -1.255218 16 1 0 0.040313 3.231388 -1.257188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098335 0.000000 3 H 1.097720 1.851807 0.000000 4 C 1.335230 2.142929 2.130035 0.000000 5 H 2.114730 3.115332 2.465070 1.105292 0.000000 6 C 2.478427 2.793145 3.474511 1.449542 2.156645 7 H 3.404102 3.865712 4.286629 2.156645 2.365884 8 C 3.007684 2.804608 4.103643 2.478427 3.404102 9 H 2.804608 2.214157 3.865111 2.793145 3.865712 10 H 4.103643 3.865111 5.198318 3.474511 4.286629 11 C 3.406807 2.832158 3.865364 4.055020 4.893678 12 H 4.086236 3.429279 4.342736 4.938671 5.756860 13 H 2.629300 2.371894 2.970116 3.276818 3.988110 14 C 3.949039 3.310193 4.672759 4.285495 5.204378 15 H 3.803132 3.344306 4.676712 3.791638 4.673802 16 H 4.925421 4.162593 5.650653 5.294825 6.252212 6 7 8 9 10 6 C 0.000000 7 H 1.105292 0.000000 8 C 1.335230 2.114730 0.000000 9 H 2.142929 3.115332 1.098335 0.000000 10 H 2.130035 2.465070 1.097720 1.851807 0.000000 11 C 4.285495 5.204378 3.949039 3.310192 4.672759 12 H 5.294825 6.252213 4.925421 4.162592 5.650653 13 H 3.791638 4.673802 3.803132 3.344304 4.676711 14 C 4.055021 4.893679 3.406807 2.832157 3.865364 15 H 3.276819 3.988112 2.629300 2.371893 2.970117 16 H 4.938672 5.756861 4.086236 3.429278 4.342737 11 12 13 14 15 11 C 0.000000 12 H 1.098682 0.000000 13 H 1.100043 1.851250 0.000000 14 C 1.326129 2.131077 2.130553 0.000000 15 H 2.130553 3.120786 2.510435 1.100043 0.000000 16 H 2.131077 2.514376 3.120786 1.098682 1.851250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3807539 1.8518858 1.3924329 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2324566319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000011 0.000320 0.000000 Rot= 1.000000 0.000000 0.000000 0.000151 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) = 0.752684307747E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=2.67D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.77D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.90D-08 Max=4.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.10D-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 -0.000029117 -0.000289938 -0.000002942 2 1 -0.000004938 -0.000025988 -0.000000572 3 1 -0.000001704 -0.000023377 -0.000000303 4 6 -0.000022828 -0.000289396 -0.000000452 5 1 -0.000000901 -0.000023339 0.000000155 6 6 -0.000022829 -0.000289397 0.000000452 7 1 -0.000000901 -0.000023338 -0.000000155 8 6 -0.000029118 -0.000289938 0.000002943 9 1 -0.000004940 -0.000025989 0.000000571 10 1 -0.000001703 -0.000023377 0.000000303 11 6 0.000049048 0.000562005 0.000245898 12 1 0.000201473 -0.000209628 -0.000142576 13 1 -0.000191033 0.000299661 -0.000139528 14 6 0.000049049 0.000562008 -0.000245898 15 1 -0.000191033 0.000299659 0.000139527 16 1 0.000201474 -0.000209628 0.000142577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562008 RMS 0.000182612 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 = 0.000000432 at pt 19 Maximum DWI gradient std dev = 0.288036510 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 12.71521 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510797 -0.819399 1.503737 2 1 0 -1.126657 -0.001167 1.106885 3 1 0 -0.466223 -0.876540 2.599062 4 6 0 0.140870 -1.686221 0.724775 5 1 0 0.746041 -2.489629 1.183001 6 6 0 0.140869 -1.686221 -0.724775 7 1 0 0.746040 -2.489629 -1.183001 8 6 0 -0.510797 -0.819399 -1.503737 9 1 0 -1.126657 -0.001166 -1.106885 10 1 0 -0.466223 -0.876540 -2.599062 11 6 0 0.377693 2.387666 0.663058 12 1 0 0.073231 3.260265 1.257224 13 1 0 0.681146 1.511530 1.255122 14 6 0 0.377693 2.387666 -0.663058 15 1 0 0.681146 1.511531 -1.255122 16 1 0 0.073231 3.260265 -1.257223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098308 0.000000 3 H 1.097720 1.851768 0.000000 4 C 1.335227 2.142904 2.130045 0.000000 5 H 2.114753 3.115322 2.465130 1.105291 0.000000 6 C 2.478370 2.793029 3.474484 1.449551 2.156689 7 H 3.404096 3.865620 4.286681 2.156689 2.366002 8 C 3.007475 2.804307 4.103439 2.478370 3.404096 9 H 2.804307 2.213771 3.864777 2.793029 3.865620 10 H 4.103439 3.864777 5.198124 3.474484 4.286681 11 C 3.432407 2.857722 3.887846 4.081231 4.918742 12 H 4.128621 3.478400 4.382316 4.975519 5.789599 13 H 2.629785 2.361860 2.970776 3.286149 4.002335 14 C 3.971106 3.332010 4.691339 4.310304 5.227965 15 H 3.803324 3.336988 4.676973 3.799672 4.685929 16 H 4.960610 4.203056 5.681118 5.329223 6.282408 6 7 8 9 10 6 C 0.000000 7 H 1.105291 0.000000 8 C 1.335227 2.114753 0.000000 9 H 2.142904 3.115322 1.098308 0.000000 10 H 2.130045 2.465130 1.097720 1.851768 0.000000 11 C 4.310304 5.227965 3.971106 3.332009 4.691339 12 H 5.329222 6.282408 4.960610 4.203055 5.681118 13 H 3.799672 4.685929 3.803323 3.336987 4.676973 14 C 4.081231 4.918742 3.432408 2.857721 3.887846 15 H 3.286150 4.002336 2.629786 2.361859 2.970777 16 H 4.975520 5.789600 4.128622 3.478400 4.382317 11 12 13 14 15 11 C 0.000000 12 H 1.098708 0.000000 13 H 1.100108 1.851388 0.000000 14 C 1.326115 2.131104 2.130519 0.000000 15 H 2.130519 3.120820 2.510245 1.100108 0.000000 16 H 2.131104 2.514447 3.120820 1.098708 1.851388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3838814 1.8279331 1.3786094 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0607873619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000000 0.000304 0.000000 Rot= 1.000000 0.000000 0.000000 0.000145 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) = 0.751823250978E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=2.66D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.77D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.90D-08 Max=4.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.07D-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 -0.000043178 -0.000280988 -0.000003070 2 1 -0.000007305 -0.000027066 -0.000000314 3 1 -0.000002805 -0.000022563 -0.000000323 4 6 -0.000010378 -0.000260407 -0.000000155 5 1 0.000001900 -0.000019044 0.000000008 6 6 -0.000010378 -0.000260408 0.000000155 7 1 0.000001899 -0.000019044 -0.000000007 8 6 -0.000043176 -0.000280987 0.000003070 9 1 -0.000007303 -0.000027065 0.000000314 10 1 -0.000002807 -0.000022564 0.000000323 11 6 0.000051205 0.000526094 0.000262423 12 1 0.000198115 -0.000239735 -0.000152087 13 1 -0.000187556 0.000323708 -0.000149104 14 6 0.000051205 0.000526094 -0.000262424 15 1 -0.000187555 0.000323709 0.000149105 16 1 0.000198115 -0.000239735 0.000152086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526094 RMS 0.000180362 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 = 0.000000474 at pt 21 Maximum DWI gradient std dev = 0.337425136 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 12.96454 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512575 -0.828813 1.503636 2 1 0 -1.130731 -0.012391 1.106700 3 1 0 -0.467609 -0.885492 2.598968 4 6 0 0.140728 -1.694495 0.724779 5 1 0 0.747671 -2.496534 1.183060 6 6 0 0.140727 -1.694495 -0.724779 7 1 0 0.747669 -2.496535 -1.183060 8 6 0 -0.512575 -0.828813 -1.503636 9 1 0 -1.130729 -0.012390 -1.106700 10 1 0 -0.467610 -0.885493 -2.598968 11 6 0 0.379603 2.404760 0.663052 12 1 0 0.107763 3.288065 1.257270 13 1 0 0.650562 1.517886 1.255015 14 6 0 0.379603 2.404760 -0.663052 15 1 0 0.650562 1.517886 -1.255015 16 1 0 0.107763 3.288066 -1.257269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.097719 1.851728 0.000000 4 C 1.335226 2.142882 2.130057 0.000000 5 H 2.114777 3.115315 2.465188 1.105290 0.000000 6 C 2.478315 2.792919 3.474458 1.449559 2.156733 7 H 3.404093 3.865535 4.286735 2.156733 2.366120 8 C 3.007272 2.804018 4.103242 2.478315 3.404093 9 H 2.804018 2.213401 3.864455 2.792919 3.865535 10 H 4.103242 3.864455 5.197936 3.474458 4.286735 11 C 3.458115 2.884537 3.910409 4.106673 4.942526 12 H 4.170635 3.528392 4.421514 5.011042 5.820359 13 H 2.630911 2.353030 2.971993 3.295523 4.016238 14 C 3.993309 3.354959 4.710022 4.334401 5.250361 15 H 3.803951 3.330534 4.677576 3.807743 4.697788 16 H 4.995609 4.244436 5.711410 5.362417 6.310807 6 7 8 9 10 6 C 0.000000 7 H 1.105290 0.000000 8 C 1.335226 2.114777 0.000000 9 H 2.142882 3.115315 1.098280 0.000000 10 H 2.130057 2.465188 1.097719 1.851728 0.000000 11 C 4.334401 5.250361 3.993308 3.354958 4.710022 12 H 5.362417 6.310807 4.995608 4.244435 5.711410 13 H 3.807743 4.697788 3.803950 3.330532 4.677576 14 C 4.106674 4.942527 3.458115 2.884535 3.910410 15 H 3.295524 4.016240 2.630912 2.353029 2.971994 16 H 5.011042 5.820360 4.170636 3.528391 4.421515 11 12 13 14 15 11 C 0.000000 12 H 1.098735 0.000000 13 H 1.100175 1.851532 0.000000 14 C 1.326104 2.131140 2.130480 0.000000 15 H 2.130480 3.120856 2.510030 1.100175 0.000000 16 H 2.131140 2.514539 3.120856 1.098735 1.851532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3858948 1.8047524 1.3652555 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8913886862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000011 0.000287 0.000000 Rot= 1.000000 0.000000 0.000000 0.000139 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) = 0.751005330833E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.77D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.90D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.05D-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 -0.000054827 -0.000271128 -0.000004022 2 1 -0.000008793 -0.000028372 0.000000086 3 1 -0.000003787 -0.000021657 -0.000000385 4 6 0.000000549 -0.000231809 0.000000848 5 1 0.000003921 -0.000014475 -0.000000313 6 6 0.000000548 -0.000231810 -0.000000847 7 1 0.000003922 -0.000014475 0.000000312 8 6 -0.000054828 -0.000271129 0.000004023 9 1 -0.000008795 -0.000028372 -0.000000085 10 1 -0.000003785 -0.000021656 0.000000384 11 6 0.000052360 0.000489664 0.000280249 12 1 0.000192989 -0.000271843 -0.000162398 13 1 -0.000182412 0.000349622 -0.000159398 14 6 0.000052361 0.000489667 -0.000280249 15 1 -0.000182412 0.000349620 0.000159396 16 1 0.000192990 -0.000271844 0.000162400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489667 RMS 0.000179275 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 = 0.000000520 at pt 21 Maximum DWI gradient std dev = 0.373337168 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 13.21386 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514842 -0.838380 1.503538 2 1 0 -1.136049 -0.024353 1.106523 3 1 0 -0.469452 -0.894572 2.598877 4 6 0 0.140957 -1.702265 0.724783 5 1 0 0.750451 -2.502336 1.183119 6 6 0 0.140956 -1.702265 -0.724783 7 1 0 0.750450 -2.502336 -1.183119 8 6 0 -0.514842 -0.838380 -1.503538 9 1 0 -1.136049 -0.024353 -1.106523 10 1 0 -0.469453 -0.894573 -2.598877 11 6 0 0.381654 2.421538 0.663047 12 1 0 0.143901 3.314614 1.257327 13 1 0 0.618649 1.524830 1.254895 14 6 0 0.381654 2.421538 -0.663047 15 1 0 0.618649 1.524830 -1.254895 16 1 0 0.143901 3.314614 -1.257326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098253 0.000000 3 H 1.097718 1.851689 0.000000 4 C 1.335226 2.142862 2.130069 0.000000 5 H 2.114801 3.115309 2.465246 1.105291 0.000000 6 C 2.478263 2.792815 3.474433 1.449566 2.156777 7 H 3.404092 3.865455 4.286789 2.156777 2.366237 8 C 3.007076 2.803740 4.103051 2.478263 3.404092 9 H 2.803740 2.213046 3.864146 2.792815 3.865455 10 H 4.103051 3.864146 5.197754 3.474433 4.286789 11 C 3.483847 2.912469 3.932990 4.131283 4.964979 12 H 4.212115 3.579066 4.460180 5.045065 5.848958 13 H 2.632752 2.345410 2.973846 3.305049 4.029961 14 C 4.015577 3.378933 4.728754 4.357724 5.271515 15 H 3.805065 3.324941 4.678572 3.815948 4.709495 16 H 5.030276 4.286579 5.741407 5.394242 6.337238 6 7 8 9 10 6 C 0.000000 7 H 1.105291 0.000000 8 C 1.335226 2.114801 0.000000 9 H 2.142862 3.115309 1.098253 0.000000 10 H 2.130069 2.465246 1.097718 1.851689 0.000000 11 C 4.357724 5.271515 4.015577 3.378932 4.728754 12 H 5.394242 6.337238 5.030275 4.286578 5.741407 13 H 3.815948 4.709495 3.805064 3.324940 4.678571 14 C 4.131283 4.964980 3.483848 2.912469 3.932990 15 H 3.305050 4.029962 2.632752 2.345409 2.973846 16 H 5.045066 5.848959 4.212116 3.579066 4.460181 11 12 13 14 15 11 C 0.000000 12 H 1.098763 0.000000 13 H 1.100244 1.851680 0.000000 14 C 1.326093 2.131184 2.130435 0.000000 15 H 2.130435 3.120893 2.509790 1.100244 0.000000 16 H 2.131184 2.514653 3.120893 1.098763 1.851680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867812 1.7823778 1.3523928 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7246175368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000022 0.000270 0.000000 Rot= 1.000000 0.000000 0.000000 0.000133 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) = 0.750230761160E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.46D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.90D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.68D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.03D-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 -0.000063677 -0.000260024 -0.000005740 2 1 -0.000009392 -0.000029779 0.000000603 3 1 -0.000004603 -0.000020633 -0.000000481 4 6 0.000009656 -0.000203719 0.000002512 5 1 0.000005128 -0.000009720 -0.000000787 6 6 0.000009654 -0.000203721 -0.000002513 7 1 0.000005126 -0.000009720 0.000000787 8 6 -0.000063676 -0.000260024 0.000005739 9 1 -0.000009389 -0.000029778 -0.000000603 10 1 -0.000004605 -0.000020633 0.000000481 11 6 0.000052423 0.000452486 0.000298827 12 1 0.000185400 -0.000305309 -0.000173206 13 1 -0.000174935 0.000376697 -0.000170084 14 6 0.000052425 0.000452486 -0.000298828 15 1 -0.000174934 0.000376698 0.000170085 16 1 0.000185400 -0.000305309 0.000173205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452486 RMS 0.000179194 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 = 0.000000566 at pt 23 Maximum DWI gradient std dev = 0.411878023 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 13.46317 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517567 -0.848070 1.503443 2 1 0 -1.142520 -0.036989 1.106352 3 1 0 -0.471735 -0.903760 2.598788 4 6 0 0.141542 -1.709524 0.724787 5 1 0 0.754320 -2.507053 1.183177 6 6 0 0.141542 -1.709524 -0.724787 7 1 0 0.754319 -2.507054 -1.183177 8 6 0 -0.517566 -0.848069 -1.503443 9 1 0 -1.142519 -0.036987 -1.106352 10 1 0 -0.471735 -0.903760 -2.598788 11 6 0 0.383828 2.437964 0.663042 12 1 0 0.181592 3.339732 1.257394 13 1 0 0.585425 1.532473 1.254762 14 6 0 0.383829 2.437965 -0.663042 15 1 0 0.585425 1.532474 -1.254762 16 1 0 0.181592 3.339733 -1.257394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098226 0.000000 3 H 1.097717 1.851651 0.000000 4 C 1.335228 2.142845 2.130081 0.000000 5 H 2.114827 3.115305 2.465302 1.105292 0.000000 6 C 2.478212 2.792716 3.474408 1.449573 2.156820 7 H 3.404093 3.865381 4.286842 2.156820 2.366354 8 C 3.006886 2.803471 4.102865 2.478212 3.404093 9 H 2.803471 2.212705 3.863847 2.792716 3.865381 10 H 4.102865 3.863847 5.197576 3.474408 4.286842 11 C 3.509531 2.941370 3.955530 4.155018 4.986081 12 H 4.252887 3.630197 4.498155 5.077427 5.875238 13 H 2.635416 2.339023 2.976445 3.314883 4.043689 14 C 4.037845 3.403806 4.747489 4.380232 5.291407 15 H 3.806741 3.320222 4.680029 3.824421 4.721213 16 H 5.064458 4.329298 5.770979 5.424540 6.361549 6 7 8 9 10 6 C 0.000000 7 H 1.105292 0.000000 8 C 1.335228 2.114827 0.000000 9 H 2.142845 3.115305 1.098226 0.000000 10 H 2.130081 2.465302 1.097717 1.851651 0.000000 11 C 4.380232 5.291408 4.037845 3.403804 4.747489 12 H 5.424540 6.361550 5.064457 4.329296 5.770979 13 H 3.824421 4.721213 3.806740 3.320219 4.680029 14 C 4.155019 4.986082 3.509531 2.941369 3.955531 15 H 3.314884 4.043691 2.635416 2.339022 2.976446 16 H 5.077428 5.875240 4.252887 3.630196 4.498156 11 12 13 14 15 11 C 0.000000 12 H 1.098790 0.000000 13 H 1.100313 1.851830 0.000000 14 C 1.326085 2.131234 2.130382 0.000000 15 H 2.130382 3.120928 2.509524 1.100313 0.000000 16 H 2.131234 2.514788 3.120928 1.098790 1.851829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865466 1.7608273 1.3400328 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5607143931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000032 0.000253 0.000000 Rot= 1.000000 0.000000 0.000000 0.000128 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) = 0.749500997323E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.90D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.02D-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 -0.000069366 -0.000247273 -0.000008077 2 1 -0.000009114 -0.000031098 0.000001203 3 1 -0.000005228 -0.000019472 -0.000000603 4 6 0.000016701 -0.000176300 0.000004727 5 1 0.000005508 -0.000004928 -0.000001384 6 6 0.000016700 -0.000176300 -0.000004725 7 1 0.000005509 -0.000004930 0.000001383 8 6 -0.000069366 -0.000247274 0.000008077 9 1 -0.000009117 -0.000031097 -0.000001203 10 1 -0.000005226 -0.000019472 0.000000603 11 6 0.000051312 0.000414311 0.000317626 12 1 0.000174741 -0.000339404 -0.000184203 13 1 -0.000164556 0.000404165 -0.000180857 14 6 0.000051314 0.000414318 -0.000317626 15 1 -0.000164556 0.000404161 0.000180853 16 1 0.000174742 -0.000339407 0.000184207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414318 RMS 0.000179918 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 = 0.000000610 at pt 25 Maximum DWI gradient std dev = 0.453242118 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 13.71248 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520706 -0.857855 1.503351 2 1 0 -1.150018 -0.050221 1.106188 3 1 0 -0.474429 -0.913036 2.598702 4 6 0 0.142461 -1.716280 0.724790 5 1 0 0.759184 -2.510733 1.183235 6 6 0 0.142460 -1.716280 -0.724790 7 1 0 0.759183 -2.510734 -1.183235 8 6 0 -0.520706 -0.857855 -1.503351 9 1 0 -1.150017 -0.050220 -1.106188 10 1 0 -0.474429 -0.913037 -2.598702 11 6 0 0.386105 2.454018 0.663039 12 1 0 0.220745 3.363248 1.257472 13 1 0 0.550944 1.540947 1.254617 14 6 0 0.386105 2.454019 -0.663039 15 1 0 0.550945 1.540947 -1.254617 16 1 0 0.220745 3.363249 -1.257471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098201 0.000000 3 H 1.097716 1.851613 0.000000 4 C 1.335231 2.142830 2.130094 0.000000 5 H 2.114852 3.115303 2.465356 1.105294 0.000000 6 C 2.478163 2.792621 3.474384 1.449579 2.156863 7 H 3.404095 3.865311 4.286896 2.156863 2.366469 8 C 3.006701 2.803212 4.102684 2.478163 3.404095 9 H 2.803212 2.212376 3.863558 2.792621 3.865311 10 H 4.102685 3.863558 5.197403 3.474384 4.286896 11 C 3.535100 2.971072 3.977985 4.177866 5.005851 12 H 4.292775 3.681528 4.535281 5.107982 5.899074 13 H 2.639044 2.333906 2.979931 3.325222 4.057655 14 C 4.060056 3.429439 4.766186 4.401911 5.310054 15 H 3.809078 3.316398 4.682039 3.833333 4.733138 16 H 5.098000 4.372374 5.799996 5.453173 6.383621 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335231 2.114852 0.000000 9 H 2.142830 3.115303 1.098201 0.000000 10 H 2.130094 2.465356 1.097716 1.851613 0.000000 11 C 4.401911 5.310054 4.060055 3.429438 4.766186 12 H 5.453173 6.383622 5.097999 4.372372 5.799996 13 H 3.833332 4.733138 3.809077 3.316396 4.682039 14 C 4.177866 5.005852 3.535100 2.971071 3.977986 15 H 3.325223 4.057657 2.639045 2.333906 2.979932 16 H 5.107983 5.899076 4.292775 3.681528 4.535282 11 12 13 14 15 11 C 0.000000 12 H 1.098815 0.000000 13 H 1.100380 1.851978 0.000000 14 C 1.326077 2.131291 2.130323 0.000000 15 H 2.130323 3.120962 2.509234 1.100380 0.000000 16 H 2.131291 2.514943 3.120962 1.098815 1.851978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3852159 1.7401009 1.3281755 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3997763363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000041 0.000236 0.000000 Rot= 1.000000 0.000000 0.000000 0.000124 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) = 0.748818837471E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.49D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.01D-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 -0.000071599 -0.000232439 -0.000010831 2 1 -0.000008024 -0.000032105 0.000001836 3 1 -0.000005613 -0.000018146 -0.000000738 4 6 0.000021481 -0.000149795 0.000007324 5 1 0.000005097 -0.000000291 -0.000002054 6 6 0.000021479 -0.000149797 -0.000007327 7 1 0.000005095 -0.000000291 0.000002054 8 6 -0.000071598 -0.000232438 0.000010832 9 1 -0.000008020 -0.000032105 -0.000001836 10 1 -0.000005615 -0.000018146 0.000000739 11 6 0.000048950 0.000374931 0.000336118 12 1 0.000160538 -0.000373323 -0.000195093 13 1 -0.000150830 0.000431167 -0.000191401 14 6 0.000048949 0.000374929 -0.000336118 15 1 -0.000150829 0.000431169 0.000191404 16 1 0.000160538 -0.000373322 0.000195091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431169 RMS 0.000181217 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 = 0.000000652 at pt 25 Maximum DWI gradient std dev = 0.496860820 at pt 118 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520626 -0.857633 1.503353 2 1 0 -1.149989 -0.050057 1.106184 3 1 0 -0.474309 -0.912777 2.598703 4 6 0 0.142527 -1.716052 0.724790 5 1 0 0.759263 -2.510480 1.183234 6 6 0 0.142527 -1.716053 -0.724790 7 1 0 0.759261 -2.510481 -1.183234 8 6 0 -0.520626 -0.857632 -1.503353 9 1 0 -1.149987 -0.050055 -1.106184 10 1 0 -0.474310 -0.912777 -2.598703 11 6 0 0.385957 2.453583 0.663039 12 1 0 0.222842 3.362455 1.257460 13 1 0 0.548623 1.540889 1.254620 14 6 0 0.385958 2.453583 -0.663039 15 1 0 0.548624 1.540890 -1.254621 16 1 0 0.222842 3.362456 -1.257460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098189 0.000000 3 H 1.097715 1.851605 0.000000 4 C 1.335222 2.142802 2.130092 0.000000 5 H 2.114828 3.115263 2.465342 1.105283 0.000000 6 C 2.478160 2.792598 3.474384 1.449579 2.156857 7 H 3.404081 3.865276 4.286888 2.156857 2.366468 8 C 3.006705 2.803205 4.102688 2.478160 3.404081 9 H 2.803205 2.212368 3.863550 2.792598 3.865276 10 H 4.102688 3.863550 5.197406 3.474384 4.286888 11 C 3.534426 2.970475 3.977340 4.177192 5.005185 12 H 4.292126 3.681411 4.534596 5.106997 5.897849 13 H 2.637815 2.332043 2.978829 3.324651 4.057469 14 C 4.059470 3.428920 4.765648 4.401271 5.309426 15 H 3.808231 3.315086 4.681343 3.832839 4.732980 16 H 5.097448 4.372267 5.799450 5.452248 6.382484 6 7 8 9 10 6 C 0.000000 7 H 1.105283 0.000000 8 C 1.335222 2.114828 0.000000 9 H 2.142802 3.115263 1.098189 0.000000 10 H 2.130092 2.465342 1.097715 1.851605 0.000000 11 C 4.401271 5.309427 4.059470 3.428918 4.765648 12 H 5.452248 6.382485 5.097447 4.372265 5.799450 13 H 3.832838 4.732981 3.808230 3.315084 4.681343 14 C 4.177192 5.005187 3.534426 2.970473 3.977341 15 H 3.324652 4.057471 2.637816 2.332042 2.978831 16 H 5.106999 5.897851 4.292127 3.681410 4.534597 11 12 13 14 15 11 C 0.000000 12 H 1.098176 0.000000 13 H 1.099745 1.850471 0.000000 14 C 1.326078 2.130955 2.129997 0.000000 15 H 2.129997 3.120061 2.509241 1.099745 0.000000 16 H 2.130955 2.514920 3.120061 1.098176 1.850471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3854335 1.7407092 1.3285092 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4087981395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000001 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 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) = 0.748805306298E-01 A.U. after 8 cycles NFock= 7 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079019 -0.000233800 -0.000002172 2 1 -0.000015930 -0.000027053 -0.000000324 3 1 -0.000005736 -0.000018601 -0.000000171 4 6 0.000025836 -0.000154719 0.000000083 5 1 0.000010669 -0.000006307 0.000000111 6 6 0.000025841 -0.000154712 -0.000000082 7 1 0.000010673 -0.000006304 -0.000000111 8 6 -0.000079025 -0.000233803 0.000002172 9 1 -0.000015935 -0.000027057 0.000000323 10 1 -0.000005731 -0.000018599 0.000000171 11 6 0.000054656 0.000377386 0.000000758 12 1 0.000082019 0.000043745 -0.000000411 13 1 -0.000072496 0.000019345 -0.000000809 14 6 0.000054656 0.000377387 -0.000000758 15 1 -0.000072497 0.000019345 0.000000808 16 1 0.000082019 0.000043746 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377387 RMS 0.000101389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000132 Magnitude of corrector gradient = 0.0007040345 Magnitude of analytic gradient = 0.0007024461 Magnitude of difference = 0.0000055374 Angle between gradients (degrees)= 0.4322 Pt 56 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000806 at pt 95 Maximum DWI gradient std dev = 0.793396143 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 13.96177 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524165 -0.867678 1.503261 2 1 0 -1.158315 -0.063905 1.106029 3 1 0 -0.477448 -0.922353 2.598618 4 6 0 0.143672 -1.722565 0.724793 5 1 0 0.764873 -2.513491 1.183291 6 6 0 0.143672 -1.722564 -0.724792 7 1 0 0.764874 -2.513490 -1.183291 8 6 0 -0.524165 -0.867678 -1.503261 9 1 0 -1.158316 -0.063906 -1.106029 10 1 0 -0.477448 -0.922353 -2.598618 11 6 0 0.388424 2.469670 0.663035 12 1 0 0.261379 3.385001 1.257558 13 1 0 0.515083 1.550358 1.254464 14 6 0 0.388424 2.469670 -0.663035 15 1 0 0.515083 1.550359 -1.254464 16 1 0 0.261379 3.385001 -1.257558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098176 0.000000 3 H 1.097715 1.851576 0.000000 4 C 1.335234 2.142816 2.130106 0.000000 5 H 2.114876 3.115300 2.465407 1.105295 0.000000 6 C 2.478116 2.792530 3.474361 1.449585 2.156905 7 H 3.404098 3.865244 4.286948 2.156905 2.366583 8 C 3.006523 2.802962 4.102510 2.478116 3.404098 9 H 2.802962 2.212059 3.863279 2.792531 3.865244 10 H 4.102510 3.863279 5.197236 3.474361 4.286948 11 C 3.560434 3.001274 4.000254 4.199827 5.024368 12 H 4.331596 3.732753 4.571390 5.136625 5.920408 13 H 2.643640 2.329837 2.984321 3.336244 4.072141 14 C 4.082101 3.455574 4.784761 4.422760 5.327526 15 H 3.812084 3.313312 4.684620 3.842842 4.745517 16 H 5.130739 4.415544 5.828316 5.480036 6.403395 6 7 8 9 10 6 C 0.000000 7 H 1.105295 0.000000 8 C 1.335234 2.114876 0.000000 9 H 2.142816 3.115300 1.098176 0.000000 10 H 2.130106 2.465407 1.097715 1.851576 0.000000 11 C 4.422759 5.327525 4.082101 3.455575 4.784761 12 H 5.480036 6.403394 5.130739 4.415545 5.828315 13 H 3.842841 4.745515 3.812084 3.313312 4.684619 14 C 4.199827 5.024368 3.560434 3.001276 4.000254 15 H 3.336244 4.072141 2.643641 2.329838 2.984321 16 H 5.136626 5.920408 4.331597 3.732755 4.571390 11 12 13 14 15 11 C 0.000000 12 H 1.098830 0.000000 13 H 1.100438 1.852104 0.000000 14 C 1.326071 2.131350 2.130254 0.000000 15 H 2.130254 3.120983 2.508928 1.100438 0.000000 16 H 2.131349 2.515116 3.120983 1.098830 1.852104 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3829120 1.7202143 1.3168218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2422673845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000047 0.000225 0.000000 Rot= 1.000000 0.000000 0.000000 0.000109 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) = 0.748187992460E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.50D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.01D-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 -0.000071077 -0.000215701 -0.000013403 2 1 -0.000006612 -0.000032389 0.000002354 3 1 -0.000005767 -0.000016690 -0.000000844 4 6 0.000024247 -0.000124672 0.000009808 5 1 0.000004268 0.000003786 -0.000002661 6 6 0.000024249 -0.000124669 -0.000009817 7 1 0.000004259 0.000003793 0.000002666 8 6 -0.000071073 -0.000215698 0.000013408 9 1 -0.000006600 -0.000032396 -0.000002357 10 1 -0.000005772 -0.000016691 0.000000845 11 6 0.000045901 0.000334777 0.000350772 12 1 0.000141391 -0.000401649 -0.000203691 13 1 -0.000132350 0.000452535 -0.000199677 14 6 0.000045898 0.000334762 -0.000350773 15 1 -0.000132351 0.000452544 0.000199686 16 1 0.000141389 -0.000401642 0.000203683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452544 RMS 0.000181617 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 = 0.000000758 at pt 34 Maximum DWI gradient std dev = 0.517127439 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524054 -0.867428 1.503263 2 1 0 -1.158219 -0.063691 1.106024 3 1 0 -0.477302 -0.922067 2.598619 4 6 0 0.143735 -1.722331 0.724793 5 1 0 0.764917 -2.513253 1.183291 6 6 0 0.143735 -1.722331 -0.724793 7 1 0 0.764917 -2.513253 -1.183291 8 6 0 -0.524054 -0.867428 -1.503263 9 1 0 -1.158219 -0.063691 -1.106024 10 1 0 -0.477302 -0.922068 -2.598619 11 6 0 0.388249 2.469202 0.663036 12 1 0 0.263508 3.384060 1.257545 13 1 0 0.512678 1.550382 1.254468 14 6 0 0.388249 2.469202 -0.663036 15 1 0 0.512678 1.550382 -1.254469 16 1 0 0.263508 3.384061 -1.257544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098161 0.000000 3 H 1.097714 1.851566 0.000000 4 C 1.335222 2.142781 2.130102 0.000000 5 H 2.114845 3.115249 2.465387 1.105281 0.000000 6 C 2.478110 2.792501 3.474359 1.449585 2.156898 7 H 3.404080 3.865200 4.286936 2.156898 2.366582 8 C 3.006525 2.802951 4.102512 2.478110 3.404080 9 H 2.802951 2.212048 3.863267 2.792501 3.865200 10 H 4.102512 3.863267 5.197237 3.474359 4.286936 11 C 3.559688 3.000558 3.999546 4.199113 5.023684 12 H 4.330795 3.732460 4.570559 5.135504 5.919056 13 H 2.642445 2.327910 2.983254 3.335764 4.072078 14 C 4.081452 3.454951 4.784170 4.422082 5.326881 15 H 3.811260 3.311957 4.683946 3.842427 4.745464 16 H 5.130055 4.415287 5.827652 5.478982 6.402140 6 7 8 9 10 6 C 0.000000 7 H 1.105281 0.000000 8 C 1.335222 2.114845 0.000000 9 H 2.142781 3.115249 1.098161 0.000000 10 H 2.130102 2.465387 1.097714 1.851566 0.000000 11 C 4.422081 5.326881 4.081451 3.454950 4.784169 12 H 5.478981 6.402140 5.130055 4.415286 5.827652 13 H 3.842426 4.745464 3.811259 3.311956 4.683945 14 C 4.199113 5.023684 3.559688 3.000558 3.999546 15 H 3.335765 4.072079 2.642445 2.327910 2.983254 16 H 5.135505 5.919057 4.330795 3.732460 4.570560 11 12 13 14 15 11 C 0.000000 12 H 1.098165 0.000000 13 H 1.099775 1.850533 0.000000 14 C 1.326072 2.130999 2.129915 0.000000 15 H 2.129915 3.120044 2.508937 1.099775 0.000000 16 H 2.130999 2.515089 3.120044 1.098165 1.850533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3831573 1.7208606 1.3171779 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2518083759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000001 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 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) = 0.748173476166E-01 A.U. after 8 cycles NFock= 7 Conv=0.89D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079609 -0.000215418 -0.000002066 2 1 -0.000016177 -0.000025516 -0.000000353 3 1 -0.000005882 -0.000017160 0.000000052 4 6 0.000029942 -0.000131302 0.000000076 5 1 0.000011279 -0.000004046 0.000000096 6 6 0.000029943 -0.000131299 -0.000000075 7 1 0.000011283 -0.000004043 -0.000000096 8 6 -0.000079610 -0.000215417 0.000002067 9 1 -0.000016183 -0.000025521 0.000000352 10 1 -0.000005877 -0.000017157 -0.000000052 11 6 0.000051460 0.000337210 0.000001080 12 1 0.000077898 0.000036136 -0.000000599 13 1 -0.000068906 0.000020094 -0.000000930 14 6 0.000051451 0.000337210 -0.000001080 15 1 -0.000068908 0.000020093 0.000000929 16 1 0.000077897 0.000036136 0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337210 RMS 0.000091550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000151 Magnitude of corrector gradient = 0.0006360959 Magnitude of analytic gradient = 0.0006342792 Magnitude of difference = 0.0000061369 Angle between gradients (degrees)= 0.5288 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000816 at pt 128 Maximum DWI gradient std dev = 0.855577879 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 14.21105 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527927 -0.877555 1.503175 2 1 0 -1.167323 -0.078014 1.105879 3 1 0 -0.480800 -0.931745 2.598537 4 6 0 0.145147 -1.728411 0.724795 5 1 0 0.771308 -2.515388 1.183347 6 6 0 0.145148 -1.728410 -0.724795 7 1 0 0.771311 -2.515386 -1.183347 8 6 0 -0.527928 -0.877555 -1.503175 9 1 0 -1.167326 -0.078016 -1.105879 10 1 0 -0.480799 -0.931744 -2.598537 11 6 0 0.390799 2.484968 0.663033 12 1 0 0.303101 3.404861 1.257651 13 1 0 0.478251 1.560931 1.254300 14 6 0 0.390798 2.484969 -0.663033 15 1 0 0.478249 1.560931 -1.254300 16 1 0 0.303100 3.404861 -1.257651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098152 0.000000 3 H 1.097714 1.851540 0.000000 4 C 1.335238 2.142805 2.130117 0.000000 5 H 2.114899 3.115298 2.465454 1.105297 0.000000 6 C 2.478071 2.792446 3.474338 1.449590 2.156946 7 H 3.404102 3.865183 4.286998 2.156946 2.366694 8 C 3.006350 2.802723 4.102341 2.478071 3.404102 9 H 2.802723 2.211757 3.863013 2.792446 3.865183 10 H 4.102341 3.863012 5.197074 3.474338 4.286998 11 C 3.585591 3.031953 4.022411 4.220986 5.041734 12 H 4.369208 3.783596 4.606368 5.163271 5.939199 13 H 2.649632 2.327248 2.990014 3.348299 4.087456 14 C 4.104032 3.482193 4.803275 4.442857 5.343920 15 H 3.816055 3.311268 4.688023 3.853251 4.758612 16 H 5.162544 4.458569 5.855838 5.505045 6.420829 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335238 2.114899 0.000000 9 H 2.142805 3.115298 1.098152 0.000000 10 H 2.130117 2.465454 1.097714 1.851540 0.000000 11 C 4.442856 5.343917 4.104033 3.482196 4.803274 12 H 5.505045 6.420827 5.162544 4.458572 5.855837 13 H 3.853251 4.758610 3.816055 3.311271 4.688023 14 C 4.220986 5.041732 3.585591 3.031955 4.022410 15 H 3.348298 4.087454 2.649632 2.327251 2.990013 16 H 5.163270 5.939197 4.369208 3.783599 4.606367 11 12 13 14 15 11 C 0.000000 12 H 1.098847 0.000000 13 H 1.100495 1.852233 0.000000 14 C 1.326066 2.131413 2.130178 0.000000 15 H 2.130178 3.121002 2.508600 1.100495 0.000000 16 H 2.131413 2.515303 3.121002 1.098847 1.852233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3796056 1.7010747 1.3059234 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0872241767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000055 0.000211 0.000000 Rot= 1.000000 0.000000 0.000000 0.000105 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) = 0.747614609341E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.01D-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 -0.000066396 -0.000195986 -0.000016222 2 1 -0.000004303 -0.000032140 0.000002894 3 1 -0.000005630 -0.000015006 -0.000000963 4 6 0.000024333 -0.000100878 0.000012553 5 1 0.000002566 0.000007501 -0.000003319 6 6 0.000024337 -0.000100874 -0.000012562 7 1 0.000002556 0.000007508 0.000003324 8 6 -0.000066394 -0.000195984 0.000016227 9 1 -0.000004289 -0.000032146 -0.000002897 10 1 -0.000005635 -0.000015007 0.000000964 11 6 0.000041297 0.000292963 0.000365490 12 1 0.000118975 -0.000430262 -0.000212480 13 1 -0.000110842 0.000473803 -0.000207984 14 6 0.000041296 0.000292939 -0.000365490 15 1 -0.000110844 0.000473819 0.000207999 16 1 0.000118972 -0.000430249 0.000212466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473819 RMS 0.000182685 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 = 0.000000764 at pt 36 Maximum DWI gradient std dev = 0.575431224 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527785 -0.877259 1.503176 2 1 0 -1.167174 -0.077740 1.105872 3 1 0 -0.480620 -0.931408 2.598538 4 6 0 0.145210 -1.728151 0.724795 5 1 0 0.771325 -2.515140 1.183347 6 6 0 0.145210 -1.728151 -0.724795 7 1 0 0.771327 -2.515138 -1.183347 8 6 0 -0.527785 -0.877259 -1.503176 9 1 0 -1.167175 -0.077740 -1.105872 10 1 0 -0.480619 -0.931408 -2.598538 11 6 0 0.390592 2.484429 0.663033 12 1 0 0.305447 3.403743 1.257636 13 1 0 0.475572 1.560989 1.254307 14 6 0 0.390592 2.484429 -0.663033 15 1 0 0.475571 1.560989 -1.254308 16 1 0 0.305446 3.403743 -1.257636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098134 0.000000 3 H 1.097713 1.851529 0.000000 4 C 1.335222 2.142762 2.130111 0.000000 5 H 2.114860 3.115237 2.465428 1.105279 0.000000 6 C 2.478063 2.792409 3.474335 1.449590 2.156937 7 H 3.404078 3.865128 4.286983 2.156937 2.366694 8 C 3.006352 2.802709 4.102343 2.478063 3.404078 9 H 2.802709 2.211743 3.862998 2.792409 3.865128 10 H 4.102343 3.862998 5.197076 3.474335 4.286983 11 C 3.584717 3.031080 4.021583 4.220172 5.040969 12 H 4.368242 3.783168 4.605372 5.161969 5.937653 13 H 2.648341 2.325097 2.988863 3.347829 4.087460 14 C 4.103270 3.481432 4.802583 4.442084 5.343198 15 H 3.815166 3.309756 4.687298 3.852847 4.758619 16 H 5.161718 4.458194 5.855042 5.503821 6.419393 6 7 8 9 10 6 C 0.000000 7 H 1.105279 0.000000 8 C 1.335222 2.114860 0.000000 9 H 2.142762 3.115236 1.098134 0.000000 10 H 2.130111 2.465428 1.097713 1.851529 0.000000 11 C 4.442083 5.343197 4.103270 3.481433 4.802582 12 H 5.503820 6.419392 5.161718 4.458196 5.855041 13 H 3.852846 4.758618 3.815166 3.309758 4.687298 14 C 4.220172 5.040968 3.584717 3.031081 4.021582 15 H 3.347829 4.087459 2.648341 2.325098 2.988862 16 H 5.161969 5.937653 4.368242 3.783169 4.605372 11 12 13 14 15 11 C 0.000000 12 H 1.098153 0.000000 13 H 1.099804 1.850593 0.000000 14 C 1.326067 2.131047 2.129826 0.000000 15 H 2.129826 3.120024 2.508615 1.099804 0.000000 16 H 2.131047 2.515273 3.120024 1.098153 1.850593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3798815 1.7018056 1.3063293 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0977404197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000001 -0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 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) = 0.747598708411E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076987 -0.000194034 -0.000001666 2 1 -0.000015490 -0.000023674 -0.000000238 3 1 -0.000005794 -0.000015493 -0.000000132 4 6 0.000031722 -0.000109399 0.000000072 5 1 0.000011257 -0.000002252 0.000000082 6 6 0.000031717 -0.000109403 -0.000000072 7 1 0.000011257 -0.000002252 -0.000000082 8 6 -0.000076985 -0.000194032 0.000001667 9 1 -0.000015492 -0.000023675 0.000000237 10 1 -0.000005792 -0.000015492 0.000000131 11 6 0.000047057 0.000295565 0.000001360 12 1 0.000072246 0.000028477 -0.000000775 13 1 -0.000064008 0.000020812 -0.000001114 14 6 0.000047055 0.000295564 -0.000001360 15 1 -0.000064009 0.000020812 0.000001114 16 1 0.000072246 0.000028476 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295565 RMS 0.000081111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000207 Magnitude of corrector gradient = 0.0005642976 Magnitude of analytic gradient = 0.0005619543 Magnitude of difference = 0.0000079633 Angle between gradients (degrees)= 0.7744 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000730 at pt 148 Maximum DWI gradient std dev = 0.928004636 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 14.46031 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531930 -0.887460 1.503093 2 1 0 -1.176868 -0.092444 1.105738 3 1 0 -0.484429 -0.941194 2.598460 4 6 0 0.146838 -1.733863 0.724797 5 1 0 0.778333 -2.516538 1.183401 6 6 0 0.146839 -1.733862 -0.724797 7 1 0 0.778336 -2.516536 -1.183401 8 6 0 -0.531930 -0.887460 -1.503093 9 1 0 -1.176870 -0.092445 -1.105738 10 1 0 -0.484428 -0.941194 -2.598460 11 6 0 0.393210 2.499928 0.663031 12 1 0 0.345816 3.422728 1.257751 13 1 0 0.440508 1.572796 1.254128 14 6 0 0.393209 2.499928 -0.663031 15 1 0 0.440506 1.572796 -1.254128 16 1 0 0.345814 3.422728 -1.257751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098129 0.000000 3 H 1.097713 1.851505 0.000000 4 C 1.335241 2.142795 2.130126 0.000000 5 H 2.114920 3.115297 2.465496 1.105298 0.000000 6 C 2.478027 2.792367 3.474315 1.449594 2.156985 7 H 3.404106 3.865126 4.287044 2.156985 2.366802 8 C 3.006186 2.802498 4.102181 2.478027 3.404106 9 H 2.802498 2.211476 3.862763 2.792367 3.865126 10 H 4.102181 3.862763 5.196921 3.474315 4.287044 11 C 3.610538 3.062927 4.044436 4.241403 5.058066 12 H 4.405491 3.833811 4.640111 5.187876 5.955458 13 H 2.657156 2.326144 2.997147 3.361611 4.103874 14 C 4.125818 3.509142 4.821711 4.462259 5.359343 15 H 3.821094 3.310271 4.692344 3.864762 4.772665 16 H 5.193305 4.501230 5.882473 5.528157 6.435928 6 7 8 9 10 6 C 0.000000 7 H 1.105298 0.000000 8 C 1.335241 2.114920 0.000000 9 H 2.142795 3.115297 1.098129 0.000000 10 H 2.130126 2.465495 1.097713 1.851505 0.000000 11 C 4.462258 5.359341 4.125818 3.509144 4.821710 12 H 5.528156 6.435926 5.193305 4.501232 5.882472 13 H 3.864761 4.772663 3.821095 3.310273 4.692344 14 C 4.241402 5.058064 3.610538 3.062929 4.044434 15 H 3.361610 4.103872 2.657156 2.326146 2.997145 16 H 5.187876 5.955456 4.405490 3.833812 4.640109 11 12 13 14 15 11 C 0.000000 12 H 1.098862 0.000000 13 H 1.100548 1.852357 0.000000 14 C 1.326062 2.131480 2.130096 0.000000 15 H 2.130096 3.121017 2.508256 1.100548 0.000000 16 H 2.131480 2.515501 3.121017 1.098862 1.852357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3753797 1.6826422 1.2954517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9344692573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000060 0.000198 0.000000 Rot= 1.000000 0.000000 0.000000 0.000101 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) = 0.747104906800E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 34 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.01D-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 -0.000058038 -0.000173142 -0.000018690 2 1 -0.000001494 -0.000030943 0.000003329 3 1 -0.000005187 -0.000013100 -0.000001057 4 6 0.000021987 -0.000078963 0.000015044 5 1 0.000000332 0.000010431 -0.000003895 6 6 0.000021988 -0.000078964 -0.000015044 7 1 0.000000331 0.000010430 0.000003896 8 6 -0.000058036 -0.000173141 0.000018688 9 1 -0.000001491 -0.000030942 -0.000003329 10 1 -0.000005189 -0.000013101 0.000001058 11 6 0.000035431 0.000249795 0.000379726 12 1 0.000092796 -0.000457527 -0.000221049 13 1 -0.000085828 0.000493450 -0.000215964 14 6 0.000035432 0.000249791 -0.000379726 15 1 -0.000085828 0.000493451 0.000215965 16 1 0.000092795 -0.000457526 0.000221048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493451 RMS 0.000184174 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 = 0.000000830 at pt 42 Maximum DWI gradient std dev = 0.688486303 at pt 151 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531751 -0.887106 1.503094 2 1 0 -1.176660 -0.092099 1.105730 3 1 0 -0.484208 -0.940796 2.598461 4 6 0 0.146904 -1.733569 0.724797 5 1 0 0.778327 -2.516272 1.183401 6 6 0 0.146905 -1.733568 -0.724797 7 1 0 0.778329 -2.516271 -1.183401 8 6 0 -0.531751 -0.887106 -1.503094 9 1 0 -1.176662 -0.092100 -1.105730 10 1 0 -0.484207 -0.940796 -2.598461 11 6 0 0.392963 2.499299 0.663031 12 1 0 0.348438 3.421396 1.257734 13 1 0 0.437481 1.572890 1.254140 14 6 0 0.392963 2.499299 -0.663031 15 1 0 0.437479 1.572890 -1.254140 16 1 0 0.348436 3.421396 -1.257734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098109 0.000000 3 H 1.097712 1.851492 0.000000 4 C 1.335222 2.142745 2.130119 0.000000 5 H 2.114873 3.115224 2.465464 1.105277 0.000000 6 C 2.478018 2.792324 3.474311 1.449595 2.156975 7 H 3.404077 3.865063 4.287027 2.156975 2.366802 8 C 3.006188 2.802482 4.102182 2.478018 3.404077 9 H 2.802482 2.211460 3.862746 2.792324 3.865063 10 H 4.102182 3.862746 5.196922 3.474311 4.287027 11 C 3.609508 3.061870 4.043461 4.240464 5.057198 12 H 4.404330 3.833233 4.638919 5.186357 5.953674 13 H 2.655743 2.323718 2.995885 3.361147 4.103953 14 C 4.124917 3.508216 4.820894 4.461366 5.358524 15 H 3.820122 3.308568 4.691552 3.864362 4.772738 16 H 5.192311 4.500725 5.881518 5.526726 6.434271 6 7 8 9 10 6 C 0.000000 7 H 1.105277 0.000000 8 C 1.335222 2.114873 0.000000 9 H 2.142745 3.115224 1.098109 0.000000 10 H 2.130119 2.465464 1.097712 1.851492 0.000000 11 C 4.461365 5.358522 4.124917 3.508218 4.820893 12 H 5.526726 6.434270 5.192311 4.500727 5.881518 13 H 3.864362 4.772737 3.820122 3.308570 4.691552 14 C 4.240463 5.057196 3.609508 3.061871 4.043460 15 H 3.361146 4.103951 2.655742 2.323719 2.995884 16 H 5.186356 5.953672 4.404330 3.833234 4.638918 11 12 13 14 15 11 C 0.000000 12 H 1.098142 0.000000 13 H 1.099830 1.850653 0.000000 14 C 1.326063 2.131099 2.129733 0.000000 15 H 2.129733 3.120002 2.508281 1.099830 0.000000 16 H 2.131099 2.515468 3.120002 1.098142 1.850653 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3756849 1.6834771 1.2959195 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9461215241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000000 -0.000010 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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) = 0.747087541294E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070711 -0.000169816 -0.000001386 2 1 -0.000014155 -0.000021089 -0.000000186 3 1 -0.000005414 -0.000013614 -0.000000109 4 6 0.000031042 -0.000089218 0.000000078 5 1 0.000010560 -0.000000964 0.000000062 6 6 0.000031041 -0.000089219 -0.000000079 7 1 0.000010560 -0.000000963 -0.000000063 8 6 -0.000070710 -0.000169815 0.000001387 9 1 -0.000014156 -0.000021090 0.000000186 10 1 -0.000005413 -0.000013613 0.000000109 11 6 0.000041398 0.000252643 0.000002085 12 1 0.000064942 0.000020547 -0.000001223 13 1 -0.000057661 0.000021511 -0.000001492 14 6 0.000041398 0.000252643 -0.000002085 15 1 -0.000057662 0.000021510 0.000001493 16 1 0.000064942 0.000020546 0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252643 RMS 0.000070034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000292 Magnitude of corrector gradient = 0.0004882260 Magnitude of analytic gradient = 0.0004852065 Magnitude of difference = 0.0000106090 Angle between gradients (degrees)= 1.1973 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000869 at pt 164 Maximum DWI gradient std dev = 1.017565911 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24922 NET REACTION COORDINATE UP TO THIS POINT = 14.70953 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536090 -0.897381 1.503017 2 1 0 -1.186718 -0.107071 1.105612 3 1 0 -0.488269 -0.950709 2.598389 4 6 0 0.148681 -1.739010 0.724799 5 1 0 0.785744 -2.517130 1.183452 6 6 0 0.148682 -1.739009 -0.724799 7 1 0 0.785747 -2.517128 -1.183452 8 6 0 -0.536090 -0.897381 -1.503017 9 1 0 -1.186720 -0.107073 -1.105612 10 1 0 -0.488267 -0.950708 -2.598389 11 6 0 0.395634 2.514620 0.663030 12 1 0 0.389236 3.438557 1.257853 13 1 0 0.402097 1.586145 1.253953 14 6 0 0.395633 2.514620 -0.663030 15 1 0 0.402095 1.586144 -1.253952 16 1 0 0.389235 3.438557 -1.257854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098105 0.000000 3 H 1.097712 1.851470 0.000000 4 C 1.335244 2.142786 2.130132 0.000000 5 H 2.114937 3.115293 2.465529 1.105298 0.000000 6 C 2.477986 2.792296 3.474292 1.449598 2.157022 7 H 3.404108 3.865075 4.287086 2.157022 2.366904 8 C 3.006034 2.802293 4.102032 2.477986 3.404108 9 H 2.802293 2.211223 3.862535 2.792296 3.865075 10 H 4.102032 3.862535 5.196779 3.474292 4.287086 11 C 3.635305 3.094024 4.066376 4.261241 5.073612 12 H 4.440348 3.883077 4.672549 5.210491 5.969336 13 H 2.666482 2.326653 3.005976 3.376518 4.121774 14 C 4.147483 3.536268 4.840108 4.481118 5.374030 15 H 3.827397 3.310415 4.697756 3.877670 4.788005 16 H 5.222929 4.543245 5.908154 5.549412 6.448830 6 7 8 9 10 6 C 0.000000 7 H 1.105298 0.000000 8 C 1.335244 2.114937 0.000000 9 H 2.142786 3.115293 1.098105 0.000000 10 H 2.130132 2.465529 1.097712 1.851470 0.000000 11 C 4.481118 5.374028 4.147483 3.536271 4.840107 12 H 5.549412 6.448828 5.222929 4.543248 5.908153 13 H 3.877670 4.788003 3.827398 3.310418 4.697756 14 C 4.261240 5.073610 3.635304 3.094026 4.066374 15 H 3.376517 4.121772 2.666481 2.326655 3.005973 16 H 5.210489 5.969333 4.440347 3.883079 4.672547 11 12 13 14 15 11 C 0.000000 12 H 1.098870 0.000000 13 H 1.100590 1.852461 0.000000 14 C 1.326059 2.131547 2.130007 0.000000 15 H 2.130007 3.121020 2.507905 1.100590 0.000000 16 H 2.131547 2.515707 3.121020 1.098870 1.852461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3703534 1.6648119 1.2853365 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7832731520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000064 0.000189 0.000000 Rot= 1.000000 0.000000 0.000000 0.000098 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) = 0.746665928431E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 34 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.01D-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 -0.000046152 -0.000146895 -0.000020402 2 1 0.000001539 -0.000028523 0.000003574 3 1 -0.000004413 -0.000010956 -0.000001108 4 6 0.000017323 -0.000059421 0.000016931 5 1 -0.000002206 0.000012274 -0.000004300 6 6 0.000017323 -0.000059421 -0.000016932 7 1 -0.000002210 0.000012276 0.000004302 8 6 -0.000046150 -0.000146893 0.000020403 9 1 0.000001544 -0.000028525 -0.000003576 10 1 -0.000004415 -0.000010958 0.000001108 11 6 0.000028374 0.000205368 0.000390455 12 1 0.000062893 -0.000479176 -0.000227620 13 1 -0.000057358 0.000507329 -0.000221897 14 6 0.000028372 0.000205358 -0.000390456 15 1 -0.000057357 0.000507334 0.000221901 16 1 0.000062893 -0.000479172 0.000227616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507334 RMS 0.000184854 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 = 0.000000832 at pt 48 Maximum DWI gradient std dev = 0.769227372 at pt 169 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535872 -0.896959 1.503018 2 1 0 -1.186458 -0.106650 1.105602 3 1 0 -0.488000 -0.950235 2.598390 4 6 0 0.148758 -1.738667 0.724799 5 1 0 0.785729 -2.516831 1.183452 6 6 0 0.148759 -1.738667 -0.724799 7 1 0 0.785731 -2.516829 -1.183452 8 6 0 -0.535872 -0.896959 -1.503018 9 1 0 -1.186460 -0.106651 -1.105602 10 1 0 -0.487999 -0.950235 -2.598390 11 6 0 0.395338 2.513878 0.663030 12 1 0 0.392221 3.436965 1.257835 13 1 0 0.398615 1.586271 1.253970 14 6 0 0.395337 2.513878 -0.663030 15 1 0 0.398613 1.586270 -1.253969 16 1 0 0.392220 3.436964 -1.257835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098084 0.000000 3 H 1.097711 1.851457 0.000000 4 C 1.335222 2.142730 2.130124 0.000000 5 H 2.114885 3.115213 2.465493 1.105275 0.000000 6 C 2.477975 2.792249 3.474287 1.449598 2.157010 7 H 3.404076 3.865005 4.287066 2.157010 2.366904 8 C 3.006036 2.802276 4.102033 2.477975 3.404076 9 H 2.802276 2.211204 3.862517 2.792249 3.865005 10 H 4.102033 3.862517 5.196780 3.474287 4.287066 11 C 3.634080 3.092752 4.065217 4.260136 5.072601 12 H 4.438960 3.882346 4.671124 5.208701 5.967249 13 H 2.664905 2.323887 3.004566 3.376043 4.121926 14 C 4.146410 3.535152 4.839135 4.480068 5.373075 15 H 3.826313 3.308475 4.696873 3.877262 4.788144 16 H 5.221739 4.542605 5.907011 5.547727 6.446891 6 7 8 9 10 6 C 0.000000 7 H 1.105275 0.000000 8 C 1.335222 2.114885 0.000000 9 H 2.142730 3.115213 1.098084 0.000000 10 H 2.130124 2.465493 1.097711 1.851457 0.000000 11 C 4.480068 5.373073 4.146411 3.535155 4.839134 12 H 5.547727 6.446890 5.221739 4.542608 5.907011 13 H 3.877262 4.788143 3.826314 3.308478 4.696873 14 C 4.260135 5.072599 3.634080 3.092754 4.065216 15 H 3.376041 4.121924 2.664904 2.323888 3.004564 16 H 5.208700 5.967247 4.438959 3.882347 4.671122 11 12 13 14 15 11 C 0.000000 12 H 1.098131 0.000000 13 H 1.099853 1.850709 0.000000 14 C 1.326059 2.131155 2.129637 0.000000 15 H 2.129637 3.119980 2.507939 1.099853 0.000000 16 H 2.131155 2.515671 3.119980 1.098131 1.850709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3706783 1.6657778 1.2858838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7962465859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000001 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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) = 0.746647261092E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060881 -0.000142597 -0.000001091 2 1 -0.000012089 -0.000017888 -0.000000131 3 1 -0.000004742 -0.000011497 -0.000000086 4 6 0.000027856 -0.000071002 0.000000094 5 1 0.000009195 -0.000000217 0.000000040 6 6 0.000027854 -0.000071003 -0.000000095 7 1 0.000009196 -0.000000217 -0.000000040 8 6 -0.000060881 -0.000142598 0.000001091 9 1 -0.000012090 -0.000017889 0.000000131 10 1 -0.000004740 -0.000011495 0.000000086 11 6 0.000034550 0.000208566 0.000003220 12 1 0.000055827 0.000012566 -0.000001923 13 1 -0.000049715 0.000022069 -0.000002089 14 6 0.000034551 0.000208566 -0.000003219 15 1 -0.000049716 0.000022069 0.000002090 16 1 0.000055827 0.000012566 0.000001922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208566 RMS 0.000058277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000421 Magnitude of corrector gradient = 0.0004076042 Magnitude of analytic gradient = 0.0004037563 Magnitude of difference = 0.0000145271 Angle between gradients (degrees)= 1.9786 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000946 at pt 188 Maximum DWI gradient std dev = 1.106677473 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24914 NET REACTION COORDINATE UP TO THIS POINT = 14.95867 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540292 -0.907310 1.502949 2 1 0 -1.196552 -0.121725 1.105505 3 1 0 -0.492219 -0.960302 2.598326 4 6 0 0.150582 -1.744002 0.724800 5 1 0 0.793249 -2.517471 1.183499 6 6 0 0.150583 -1.744001 -0.724800 7 1 0 0.793253 -2.517468 -1.183499 8 6 0 -0.540292 -0.907309 -1.502949 9 1 0 -1.196555 -0.121727 -1.105505 10 1 0 -0.492217 -0.960301 -2.598326 11 6 0 0.398044 2.529178 0.663028 12 1 0 0.432944 3.452407 1.257957 13 1 0 0.363379 1.601186 1.253777 14 6 0 0.398043 2.529177 -0.663028 15 1 0 0.363377 1.601185 -1.253777 16 1 0 0.432942 3.452406 -1.257958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098081 0.000000 3 H 1.097711 1.851435 0.000000 4 C 1.335244 2.142776 2.130135 0.000000 5 H 2.114948 3.115284 2.465551 1.105297 0.000000 6 C 2.477948 2.792234 3.474269 1.449600 2.157054 7 H 3.404108 3.865029 4.287120 2.157054 2.366997 8 C 3.005898 2.802115 4.101899 2.477948 3.404108 9 H 2.802115 2.211009 3.862338 2.792234 3.865029 10 H 4.101899 3.862338 5.196652 3.474269 4.287120 11 C 3.659971 3.125029 4.088327 4.280785 5.088786 12 H 4.473739 3.931020 4.703671 5.231314 5.981205 13 H 2.677920 2.328904 3.016800 3.393432 4.141626 14 C 4.169097 3.563387 4.858546 4.499707 5.388368 15 H 3.835192 3.311798 4.704461 3.892341 4.805042 16 H 5.251372 4.584280 5.932861 5.568996 6.459874 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335244 2.114948 0.000000 9 H 2.142776 3.115284 1.098081 0.000000 10 H 2.130135 2.465551 1.097711 1.851435 0.000000 11 C 4.499707 5.388366 4.169098 3.563390 4.858545 12 H 5.568995 6.459872 5.251373 4.584283 5.932860 13 H 3.892342 4.805041 3.835194 3.311802 4.704461 14 C 4.280783 5.088783 3.659970 3.125031 4.088324 15 H 3.393430 4.141623 2.677919 2.328905 3.016797 16 H 5.231312 5.981201 4.473737 3.931022 4.703668 11 12 13 14 15 11 C 0.000000 12 H 1.098868 0.000000 13 H 1.100616 1.852533 0.000000 14 C 1.326057 2.131609 2.129909 0.000000 15 H 2.129909 3.121004 2.507554 1.100616 0.000000 16 H 2.131609 2.515914 3.121004 1.098868 1.852533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3647298 1.6474165 1.2754619 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6324532826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000064 0.000185 0.000000 Rot= 1.000000 0.000000 0.000000 0.000095 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) = 0.746305109477E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.93D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.01D-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 -0.000031229 -0.000117013 -0.000020754 2 1 0.000004415 -0.000024541 0.000003530 3 1 -0.000003311 -0.000008570 -0.000001083 4 6 0.000010721 -0.000042891 0.000017669 5 1 -0.000004687 0.000012624 -0.000004403 6 6 0.000010722 -0.000042890 -0.000017672 7 1 -0.000004691 0.000012627 0.000004406 8 6 -0.000031228 -0.000117011 0.000020756 9 1 0.000004420 -0.000024544 -0.000003532 10 1 -0.000003313 -0.000008571 0.000001084 11 6 0.000020250 0.000160051 0.000395415 12 1 0.000030149 -0.000491926 -0.000230857 13 1 -0.000026308 0.000512264 -0.000224521 14 6 0.000020248 0.000160044 -0.000395415 15 1 -0.000026307 0.000512268 0.000224524 16 1 0.000030149 -0.000491923 0.000230854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512268 RMS 0.000183754 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 = 0.000000804 at pt 250 Maximum DWI gradient std dev = 0.867708582 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540039 -0.906809 1.502950 2 1 0 -1.196270 -0.121235 1.105494 3 1 0 -0.491904 -0.959739 2.598326 4 6 0 0.150687 -1.743586 0.724800 5 1 0 0.793264 -2.517097 1.183499 6 6 0 0.150688 -1.743585 -0.724800 7 1 0 0.793267 -2.517094 -1.183499 8 6 0 -0.540039 -0.906809 -1.502950 9 1 0 -1.196272 -0.121237 -1.105494 10 1 0 -0.491903 -0.959737 -2.598326 11 6 0 0.397686 2.528288 0.663028 12 1 0 0.436420 3.450489 1.257937 13 1 0 0.359292 1.601341 1.253800 14 6 0 0.397685 2.528288 -0.663028 15 1 0 0.359291 1.601340 -1.253799 16 1 0 0.436418 3.450488 -1.257938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098061 0.000000 3 H 1.097710 1.851423 0.000000 4 C 1.335221 2.142719 2.130127 0.000000 5 H 2.114893 3.115202 2.465514 1.105273 0.000000 6 C 2.477937 2.792185 3.474264 1.449601 2.157042 7 H 3.404076 3.864956 4.287100 2.157042 2.366997 8 C 3.005901 2.802097 4.101901 2.477937 3.404076 9 H 2.802097 2.210988 3.862319 2.792185 3.864956 10 H 4.101901 3.862319 5.196653 3.474264 4.287100 11 C 3.658509 3.123531 4.086940 4.279454 5.087561 12 H 4.472085 3.930156 4.701972 5.229177 5.978709 13 H 2.676133 2.325734 3.015197 3.392917 4.141835 14 C 4.167814 3.562069 4.857379 4.498442 5.387211 15 H 3.833963 3.309577 4.703459 3.891902 4.805234 16 H 5.249953 4.583524 5.931497 5.566983 6.457555 6 7 8 9 10 6 C 0.000000 7 H 1.105273 0.000000 8 C 1.335221 2.114893 0.000000 9 H 2.142719 3.115202 1.098061 0.000000 10 H 2.130127 2.465514 1.097710 1.851423 0.000000 11 C 4.498441 5.387210 4.167815 3.562072 4.857379 12 H 5.566982 6.457553 5.249954 4.583527 5.931496 13 H 3.891902 4.805233 3.833964 3.309580 4.703460 14 C 4.279453 5.087559 3.658508 3.123532 4.086938 15 H 3.392916 4.141833 2.676131 2.325734 3.015195 16 H 5.229175 5.978706 4.472084 3.930157 4.701969 11 12 13 14 15 11 C 0.000000 12 H 1.098122 0.000000 13 H 1.099871 1.850761 0.000000 14 C 1.326057 2.131212 2.129539 0.000000 15 H 2.129539 3.119956 2.507600 1.099871 0.000000 16 H 2.131212 2.515875 3.119956 1.098122 1.850761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3650429 1.6485502 1.2761142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6469578981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000001 -0.000014 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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) = 0.746285511845E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047630 -0.000112490 -0.000000793 2 1 -0.000009334 -0.000014086 -0.000000075 3 1 -0.000003779 -0.000009140 -0.000000062 4 6 0.000022201 -0.000055015 0.000000114 5 1 0.000007185 -0.000000041 0.000000015 6 6 0.000022201 -0.000055015 -0.000000115 7 1 0.000007186 -0.000000040 -0.000000015 8 6 -0.000047630 -0.000112491 0.000000794 9 1 -0.000009336 -0.000014088 0.000000075 10 1 -0.000003778 -0.000009138 0.000000062 11 6 0.000026612 0.000163692 0.000005035 12 1 0.000044839 0.000004474 -0.000003029 13 1 -0.000040093 0.000022607 -0.000003058 14 6 0.000026612 0.000163692 -0.000005034 15 1 -0.000040094 0.000022606 0.000003058 16 1 0.000044839 0.000004473 0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163692 RMS 0.000045905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000617 Magnitude of corrector gradient = 0.0003227311 Magnitude of analytic gradient = 0.0003180384 Magnitude of difference = 0.0000204818 Angle between gradients (degrees)= 3.5661 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000952 at pt 232 Maximum DWI gradient std dev = 1.193636694 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24900 NET REACTION COORDINATE UP TO THIS POINT = 15.20767 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001284 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516160 -0.334101 1.409845 2 1 0 -1.520495 -0.057202 1.051764 3 1 0 -0.374300 -0.237023 2.495651 4 6 0 0.269294 -1.233575 0.693796 5 1 0 1.023124 -1.836095 1.225318 6 6 0 0.269294 -1.233575 -0.693796 7 1 0 1.023124 -1.836095 -1.225318 8 6 0 -0.516160 -0.334101 -1.409845 9 1 0 -1.520495 -0.057202 -1.051764 10 1 0 -0.374300 -0.237023 -2.495651 11 6 0 0.260782 1.463712 0.698253 12 1 0 -0.502821 2.044944 1.237948 13 1 0 1.208801 1.323254 1.238656 14 6 0 0.260782 1.463712 -0.698253 15 1 0 1.208801 1.323254 -1.238656 16 1 0 -0.502821 2.044944 -1.237948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101627 0.000000 3 H 1.099329 1.852271 0.000000 4 C 1.392379 2.171483 2.157316 0.000000 5 H 2.158572 3.108790 2.474586 1.101728 0.000000 6 C 2.418946 2.763002 3.402926 1.387593 2.148089 7 H 3.401392 3.849618 4.284325 2.148089 2.450635 8 C 2.819690 2.672991 3.909278 2.418946 3.401392 9 H 2.672991 2.103529 3.732326 2.763002 3.849618 10 H 3.909278 3.732326 4.991303 3.402926 4.284325 11 C 2.083779 2.368776 2.554696 2.697305 3.427490 12 H 2.385284 2.342934 2.608775 3.411884 4.170267 13 H 2.398254 3.064253 2.553568 2.777935 3.164829 14 C 2.877473 2.923814 3.673807 3.035331 3.894871 15 H 3.568876 3.821092 4.345771 3.339824 4.010877 16 H 3.559613 3.270697 4.377631 3.882845 4.843413 6 7 8 9 10 6 C 0.000000 7 H 1.101728 0.000000 8 C 1.392379 2.158572 0.000000 9 H 2.171483 3.108790 1.101627 0.000000 10 H 2.157316 2.474586 1.099329 1.852271 0.000000 11 C 3.035331 3.894871 2.877473 2.923814 3.673807 12 H 3.882845 4.843413 3.559613 3.270697 4.377631 13 H 3.339824 4.010877 3.568876 3.821092 4.345771 14 C 2.697305 3.427490 2.083779 2.368776 2.554696 15 H 2.777935 3.164829 2.398254 3.064253 2.553568 16 H 3.411884 4.170267 2.385284 2.342934 2.608775 11 12 13 14 15 11 C 0.000000 12 H 1.100995 0.000000 13 H 1.100229 1.857549 0.000000 14 C 1.396507 2.160971 2.161038 0.000000 15 H 2.161038 3.095813 2.477312 1.100229 0.000000 16 H 2.160971 2.475897 3.095813 1.100995 1.857549 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.3900391 3.8945310 2.4707392 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3029859684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.001205 -0.008672 0.000000 Rot= 0.999919 0.000000 0.000000 -0.012729 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.110493884175 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=7.16D-04 Max=7.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.54D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.07D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.55D-07 Max=6.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-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 0.003384584 0.014220707 -0.003700701 2 1 -0.000348818 -0.001115263 0.000420386 3 1 0.000138964 0.000207060 -0.000190560 4 6 0.002067299 -0.001763750 -0.004130897 5 1 -0.000546545 -0.000438420 0.000173494 6 6 0.002067301 -0.001763748 0.004130898 7 1 -0.000546545 -0.000438419 -0.000173494 8 6 0.003384584 0.014220705 0.003700702 9 1 -0.000348819 -0.001115264 -0.000420387 10 1 0.000138965 0.000207062 0.000190560 11 6 -0.005477104 -0.012722573 0.007163480 12 1 0.000547363 0.000738273 -0.000407920 13 1 0.000234255 0.000873965 -0.000386747 14 6 -0.005477103 -0.012722574 -0.007163481 15 1 0.000234255 0.000873965 0.000386748 16 1 0.000547363 0.000738273 0.000407920 ------------------------------------------------------------------- Cartesian Forces: Max 0.014220707 RMS 0.004560459 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 = 0.000013952 at pt 41 Maximum DWI gradient std dev = 0.049087770 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.24939 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511951 -0.317669 1.405626 2 1 0 -1.528170 -0.071776 1.056623 3 1 0 -0.372333 -0.234410 2.493410 4 6 0 0.271659 -1.235553 0.688983 5 1 0 1.015808 -1.842844 1.228124 6 6 0 0.271659 -1.235553 -0.688983 7 1 0 1.015808 -1.842844 -1.228124 8 6 0 -0.511951 -0.317669 -1.405626 9 1 0 -1.528170 -0.071776 -1.056623 10 1 0 -0.372333 -0.234410 -2.493410 11 6 0 0.254432 1.448831 0.705982 12 1 0 -0.497081 2.056848 1.233959 13 1 0 1.213405 1.335152 1.234478 14 6 0 0.254432 1.448831 -0.705982 15 1 0 1.213405 1.335152 -1.234478 16 1 0 -0.497081 2.056848 -1.233959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102256 0.000000 3 H 1.099863 1.851152 0.000000 4 C 1.403614 2.174608 2.161705 0.000000 5 H 2.166037 3.104500 2.472841 1.101469 0.000000 6 C 2.417424 2.764218 3.397740 1.377966 2.144263 7 H 3.405414 3.850789 4.285302 2.144263 2.456249 8 C 2.811251 2.675039 3.902422 2.417424 3.405414 9 H 2.675039 2.113246 3.736996 2.764218 3.850789 10 H 3.902422 3.736996 4.986819 3.397740 4.285302 11 C 2.048747 2.369149 2.533975 2.684493 3.418692 12 H 2.380761 2.371842 2.617564 3.424597 4.182878 13 H 2.395404 3.086634 2.561835 2.791590 3.184139 14 C 2.857753 2.932012 3.669093 3.025251 3.893018 15 H 3.560732 3.839898 4.344563 3.345909 4.025309 16 H 3.550487 3.292560 4.377065 3.889546 4.853688 6 7 8 9 10 6 C 0.000000 7 H 1.101469 0.000000 8 C 1.403614 2.166037 0.000000 9 H 2.174608 3.104500 1.102256 0.000000 10 H 2.161705 2.472841 1.099863 1.851152 0.000000 11 C 3.025251 3.893018 2.857753 2.932012 3.669093 12 H 3.889546 4.853688 3.550487 3.292560 4.377065 13 H 3.345909 4.025309 3.560732 3.839898 4.344563 14 C 2.684493 3.418692 2.048747 2.369149 2.533975 15 H 2.791590 3.184139 2.395404 3.086634 2.561835 16 H 3.424597 4.182878 2.380761 2.371842 2.617564 11 12 13 14 15 11 C 0.000000 12 H 1.101461 0.000000 13 H 1.100844 1.856504 0.000000 14 C 1.411964 2.167447 2.167472 0.000000 15 H 2.167472 3.088654 2.468955 1.100844 0.000000 16 H 2.167447 2.467918 3.088654 1.101461 1.856504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4018092 3.9276180 2.4854611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3875513908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000115 0.000207 0.000000 Rot= 1.000000 0.000000 0.000000 0.000054 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) = 0.106931999605 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.70D-04 Max=6.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.36D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.77D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=7.12D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=6.69D-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 0.007417604 0.028323693 -0.007563597 2 1 -0.000772319 -0.002072787 0.000779597 3 1 0.000314708 0.000415908 -0.000381517 4 6 0.003920806 -0.002990851 -0.007084566 5 1 -0.001152722 -0.001002751 0.000401255 6 6 0.003920806 -0.002990852 0.007084566 7 1 -0.001152722 -0.001002751 -0.000401255 8 6 0.007417604 0.028323694 0.007563596 9 1 -0.000772318 -0.002072786 -0.000779597 10 1 0.000314708 0.000415907 0.000381517 11 6 -0.011067233 -0.025810755 0.012870199 12 1 0.000953120 0.001505284 -0.000706633 13 1 0.000386036 0.001632259 -0.000702178 14 6 -0.011067233 -0.025810755 -0.012870199 15 1 0.000386037 0.001632259 0.000702178 16 1 0.000953120 0.001505284 0.000706633 ------------------------------------------------------------------- Cartesian Forces: Max 0.028323694 RMS 0.009033926 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 = 0.000011197 at pt 13 Maximum DWI gradient std dev = 0.012708448 at pt 24 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.49870 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507428 -0.301118 1.401231 2 1 0 -1.534489 -0.085530 1.061568 3 1 0 -0.370041 -0.231409 2.490934 4 6 0 0.273928 -1.237223 0.684935 5 1 0 1.007707 -1.850209 1.231156 6 6 0 0.273928 -1.237223 -0.684935 7 1 0 1.007707 -1.850209 -1.231156 8 6 0 -0.507428 -0.301118 -1.401231 9 1 0 -1.534489 -0.085530 -1.061568 10 1 0 -0.370041 -0.231409 -2.490934 11 6 0 0.247888 1.433652 0.713314 12 1 0 -0.491301 2.067684 1.229479 13 1 0 1.216812 1.345980 1.230025 14 6 0 0.247888 1.433652 -0.713314 15 1 0 1.216812 1.345980 -1.230025 16 1 0 -0.491301 2.067684 -1.229479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103042 0.000000 3 H 1.100540 1.849407 0.000000 4 C 1.414174 2.176837 2.165176 0.000000 5 H 2.173532 3.099292 2.470980 1.101154 0.000000 6 C 2.416381 2.765328 3.393008 1.369871 2.141399 7 H 3.409512 3.851420 4.286333 2.141399 2.462311 8 C 2.802461 2.677071 3.895212 2.416381 3.409512 9 H 2.677071 2.123136 3.741322 2.765328 3.851420 10 H 3.895212 3.741322 4.981868 3.393008 4.286333 11 C 2.013246 2.367712 2.512806 2.671152 3.410165 12 H 2.375076 2.398493 2.625224 3.435769 4.194867 13 H 2.390658 3.106003 2.568297 2.803407 3.203022 14 C 2.837469 2.938535 3.663532 3.014855 3.891275 15 H 3.550978 3.856199 4.341865 3.350976 4.039401 16 H 3.540073 3.312622 4.375157 3.895249 4.863294 6 7 8 9 10 6 C 0.000000 7 H 1.101154 0.000000 8 C 1.414174 2.173532 0.000000 9 H 2.176837 3.099292 1.103042 0.000000 10 H 2.165176 2.470980 1.100540 1.849407 0.000000 11 C 3.014855 3.891275 2.837469 2.938535 3.663532 12 H 3.895249 4.863294 3.540073 3.312622 4.375157 13 H 3.350976 4.039401 3.550978 3.856199 4.341865 14 C 2.671152 3.410165 2.013246 2.367712 2.512806 15 H 2.803407 3.203022 2.390658 3.106003 2.568297 16 H 3.435769 4.194867 2.375076 2.398493 2.625224 11 12 13 14 15 11 C 0.000000 12 H 1.102191 0.000000 13 H 1.101585 1.854321 0.000000 14 C 1.426627 2.173210 2.173261 0.000000 15 H 2.173261 3.080205 2.460050 1.101585 0.000000 16 H 2.173210 2.458957 3.080205 1.102191 1.854321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4148250 3.9628491 2.5006029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4912305118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000127 0.000144 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 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) = 0.101278850012 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=5.90D-04 Max=6.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.96D-05 Max=6.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.69D-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=4.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.88D-09 Max=9.36D-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 0.011254128 0.039440319 -0.010955229 2 1 -0.000943550 -0.002663783 0.001034436 3 1 0.000492281 0.000660606 -0.000551801 4 6 0.005100127 -0.003418204 -0.008232265 5 1 -0.001720543 -0.001488960 0.000613258 6 6 0.005100127 -0.003418204 0.008232265 7 1 -0.001720543 -0.001488960 -0.000613258 8 6 0.011254128 0.039440319 0.010955229 9 1 -0.000943550 -0.002663783 -0.001034436 10 1 0.000492281 0.000660606 0.000551801 11 6 -0.015870332 -0.036487736 0.016830985 12 1 0.001244023 0.001929430 -0.001012496 13 1 0.000443867 0.002028329 -0.000995393 14 6 -0.015870332 -0.036487736 -0.016830985 15 1 0.000443867 0.002028329 0.000995392 16 1 0.001244023 0.001929430 0.001012496 ------------------------------------------------------------------- Cartesian Forces: Max 0.039440319 RMS 0.012585328 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 = 0.000013825 at pt 28 Maximum DWI gradient std dev = 0.007635793 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.74803 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502469 -0.284511 1.396558 2 1 0 -1.539395 -0.098147 1.066402 3 1 0 -0.367394 -0.227799 2.488158 4 6 0 0.276005 -1.238518 0.681686 5 1 0 0.998905 -1.857925 1.234417 6 6 0 0.276005 -1.238518 -0.681686 7 1 0 0.998905 -1.857925 -1.234417 8 6 0 -0.502469 -0.284511 -1.396558 9 1 0 -1.539395 -0.098147 -1.066402 10 1 0 -0.367394 -0.227799 -2.488158 11 6 0 0.241108 1.418156 0.720150 12 1 0 -0.485670 2.077147 1.224575 13 1 0 1.219191 1.355435 1.225182 14 6 0 0.241108 1.418156 -0.720150 15 1 0 1.219191 1.355435 -1.225182 16 1 0 -0.485670 2.077147 -1.224575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104061 0.000000 3 H 1.101387 1.847103 0.000000 4 C 1.423795 2.178102 2.167685 0.000000 5 H 2.180835 3.093221 2.468997 1.100800 0.000000 6 C 2.415625 2.766212 3.388720 1.363371 2.139556 7 H 3.413471 3.851435 4.287382 2.139556 2.468834 8 C 2.793115 2.678827 3.887477 2.415625 3.413471 9 H 2.678827 2.132803 3.745035 2.766213 3.851435 10 H 3.887477 3.745035 4.976316 3.388720 4.287382 11 C 1.977247 2.364160 2.491043 2.657181 3.401681 12 H 2.367972 2.422243 2.631237 3.445071 4.205812 13 H 2.383885 3.122164 2.572740 2.813109 3.220915 14 C 2.816458 2.942980 3.656868 3.004043 3.889382 15 H 3.539358 3.869633 4.337370 3.354748 4.052633 16 H 3.528180 3.330288 4.371631 3.899694 4.871899 6 7 8 9 10 6 C 0.000000 7 H 1.100800 0.000000 8 C 1.423795 2.180835 0.000000 9 H 2.178102 3.093221 1.104061 0.000000 10 H 2.167685 2.468997 1.101387 1.847103 0.000000 11 C 3.004043 3.889382 2.816458 2.942980 3.656868 12 H 3.899694 4.871899 3.528180 3.330288 4.371631 13 H 3.354748 4.052633 3.539358 3.869633 4.337370 14 C 2.657181 3.401681 1.977247 2.364160 2.491043 15 H 2.813109 3.220915 2.383885 3.122164 2.572740 16 H 3.445071 4.205812 2.367972 2.422243 2.631237 11 12 13 14 15 11 C 0.000000 12 H 1.103141 0.000000 13 H 1.102560 1.851330 0.000000 14 C 1.440301 2.178172 2.178279 0.000000 15 H 2.178279 3.070625 2.450365 1.102560 0.000000 16 H 2.178172 2.449151 3.070625 1.103141 1.851330 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4297020 4.0007583 2.5164482 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6186643693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000133 0.000088 0.000000 Rot= 1.000000 0.000000 0.000000 0.000088 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) = 0.940744026256E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=5.05D-04 Max=5.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.70D-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=5.64D-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 0.014734109 0.047334878 -0.013826688 2 1 -0.000852852 -0.002871869 0.001173846 3 1 0.000676321 0.000945875 -0.000719638 4 6 0.005582294 -0.003068535 -0.007913945 5 1 -0.002212156 -0.001852633 0.000789427 6 6 0.005582294 -0.003068536 0.007913945 7 1 -0.002212156 -0.001852633 -0.000789427 8 6 0.014734109 0.047334879 0.013826688 9 1 -0.000852852 -0.002871869 -0.001173845 10 1 0.000676321 0.000945874 0.000719638 11 6 -0.019656664 -0.044543354 0.018741585 12 1 0.001397714 0.001986426 -0.001275381 13 1 0.000331234 0.002069213 -0.001251827 14 6 -0.019656664 -0.044543354 -0.018741585 15 1 0.000331234 0.002069213 0.001251827 16 1 0.001397714 0.001986425 0.001275381 ------------------------------------------------------------------- Cartesian Forces: Max 0.047334879 RMS 0.015149902 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 = 0.000011768 at pt 45 Maximum DWI gradient std dev = 0.005160747 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.99735 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497060 -0.267900 1.391608 2 1 0 -1.542847 -0.109350 1.070990 3 1 0 -0.364363 -0.223483 2.485076 4 6 0 0.277873 -1.239424 0.679146 5 1 0 0.989463 -1.865827 1.237873 6 6 0 0.277873 -1.239424 -0.679146 7 1 0 0.989463 -1.865827 -1.237873 8 6 0 -0.497060 -0.267900 -1.391608 9 1 0 -1.542847 -0.109350 -1.070990 10 1 0 -0.364363 -0.223483 -2.485076 11 6 0 0.234103 1.402376 0.726451 12 1 0 -0.480366 2.084987 1.219347 13 1 0 1.220519 1.363274 1.220022 14 6 0 0.234103 1.402376 -0.726451 15 1 0 1.220519 1.363274 -1.220022 16 1 0 -0.480366 2.084987 -1.219347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105262 0.000000 3 H 1.102385 1.844312 0.000000 4 C 1.432474 2.178446 2.169328 0.000000 5 H 2.187865 3.086366 2.466911 1.100417 0.000000 6 C 2.415037 2.766779 3.384805 1.358293 2.138623 7 H 3.417206 3.850799 4.288413 2.138623 2.475747 8 C 2.783217 2.680149 3.879209 2.415037 3.417206 9 H 2.680149 2.141981 3.747994 2.766779 3.850799 10 H 3.879209 3.747994 4.970152 3.384805 4.288413 11 C 1.940839 2.358299 2.468672 2.642585 3.393121 12 H 2.359244 2.442537 2.635254 3.452310 4.215408 13 H 2.374921 3.134808 2.574881 2.820490 3.237406 14 C 2.794745 2.945108 3.649039 2.992779 3.887195 15 H 3.525822 3.879890 4.330981 3.357001 4.064693 16 H 3.514746 3.345089 4.366376 3.902679 4.879268 6 7 8 9 10 6 C 0.000000 7 H 1.100417 0.000000 8 C 1.432474 2.187865 0.000000 9 H 2.178446 3.086366 1.105262 0.000000 10 H 2.169328 2.466911 1.102385 1.844312 0.000000 11 C 2.992779 3.887195 2.794745 2.945108 3.649039 12 H 3.902679 4.879268 3.514746 3.345089 4.366376 13 H 3.357001 4.064693 3.525822 3.879890 4.330981 14 C 2.642585 3.393121 1.940839 2.358299 2.468672 15 H 2.820490 3.237406 2.374921 3.134808 2.574881 16 H 3.452310 4.215408 2.359244 2.442537 2.635254 11 12 13 14 15 11 C 0.000000 12 H 1.104251 0.000000 13 H 1.103702 1.847669 0.000000 14 C 1.452902 2.182327 2.182499 0.000000 15 H 2.182499 3.060130 2.440044 1.103702 0.000000 16 H 2.182327 2.438693 3.060130 1.104251 1.847669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4466663 4.0415582 2.5331085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7720267852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000142 0.000035 0.000000 Rot= 1.000000 0.000000 0.000000 0.000106 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) = 0.857833278670E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.90D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.80D-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=1.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-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 0.017842651 0.052742569 -0.016216918 2 1 -0.000609240 -0.002793171 0.001216876 3 1 0.000858712 0.001249266 -0.000875313 4 6 0.005581017 -0.002229698 -0.006877706 5 1 -0.002625158 -0.002098071 0.000928268 6 6 0.005581017 -0.002229698 0.006877706 7 1 -0.002625158 -0.002098071 -0.000928268 8 6 0.017842652 0.052742569 0.016216918 9 1 -0.000609240 -0.002793171 -0.001216876 10 1 0.000858712 0.001249265 0.000875313 11 6 -0.022599866 -0.050512400 0.019203828 12 1 0.001427778 0.001783672 -0.001478246 13 1 0.000124105 0.001857833 -0.001453548 14 6 -0.022599865 -0.050512399 -0.019203828 15 1 0.000124105 0.001857833 0.001453548 16 1 0.001427778 0.001783672 0.001478246 ------------------------------------------------------------------- Cartesian Forces: Max 0.052742569 RMS 0.016974799 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 = 0.000008683 at pt 45 Maximum DWI gradient std dev = 0.003850037 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 1.24666 # 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 -0.491223 -0.251334 1.386412 2 1 0 -1.544901 -0.118983 1.075247 3 1 0 -0.360945 -0.218441 2.481711 4 6 0 0.279531 -1.239952 0.677196 5 1 0 0.979453 -1.873767 1.241479 6 6 0 0.279531 -1.239952 -0.677196 7 1 0 0.979453 -1.873767 -1.241479 8 6 0 -0.491223 -0.251334 -1.386412 9 1 0 -1.544901 -0.118983 -1.075247 10 1 0 -0.360945 -0.218441 -2.481711 11 6 0 0.226900 1.386363 0.732217 12 1 0 -0.475533 2.091089 1.213901 13 1 0 1.220847 1.369396 1.214634 14 6 0 0.226900 1.386363 -0.732217 15 1 0 1.220847 1.369396 -1.214634 16 1 0 -0.475533 2.091089 -1.213901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106607 0.000000 3 H 1.103511 1.841137 0.000000 4 C 1.440283 2.177974 2.170247 0.000000 5 H 2.194580 3.078841 2.464740 1.100012 0.000000 6 C 2.414519 2.766980 3.381181 1.354391 2.138439 7 H 3.420670 3.849526 4.289395 2.138439 2.482958 8 C 2.772824 2.680955 3.870456 2.414519 3.420670 9 H 2.680955 2.150494 3.750146 2.766980 3.849526 10 H 3.870456 3.750146 4.963423 3.381181 4.289395 11 C 1.904133 2.350109 2.445749 2.627419 3.384395 12 H 2.348819 2.459103 2.637120 3.457457 4.223484 13 H 2.363780 3.143892 2.574641 2.825528 3.252244 14 C 2.772425 2.944872 3.640096 2.981065 3.884619 15 H 3.510468 3.886925 4.322761 3.357646 4.075397 16 H 3.499831 3.356808 4.359428 3.904126 4.885279 6 7 8 9 10 6 C 0.000000 7 H 1.100012 0.000000 8 C 1.440283 2.194580 0.000000 9 H 2.177974 3.078841 1.106607 0.000000 10 H 2.170247 2.464740 1.103511 1.841137 0.000000 11 C 2.981065 3.884619 2.772425 2.944872 3.640096 12 H 3.904126 4.885279 3.499831 3.356808 4.359428 13 H 3.357646 4.075397 3.510468 3.886925 4.322761 14 C 2.627419 3.384395 1.904133 2.350109 2.445749 15 H 2.825528 3.252244 2.363780 3.143892 2.574641 16 H 3.457457 4.223484 2.348819 2.459103 2.637120 11 12 13 14 15 11 C 0.000000 12 H 1.105472 0.000000 13 H 1.104964 1.843514 0.000000 14 C 1.464435 2.185732 2.185966 0.000000 15 H 2.185966 3.048988 2.429268 1.104964 0.000000 16 H 2.185732 2.427802 3.048988 1.105472 1.843514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4657578 4.0852523 2.5506048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9514611041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000155 -0.000014 0.000000 Rot= 1.000000 0.000000 0.000000 0.000123 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) = 0.767287548028E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-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=2.35D-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=7.65D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.63D-08 Max=9.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.14D-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 0.020560372 0.056391611 -0.018156631 2 1 -0.000299291 -0.002534241 0.001194050 3 1 0.001031212 0.001545913 -0.001010247 4 6 0.005310119 -0.001169716 -0.005667514 5 1 -0.002968896 -0.002246611 0.001033948 6 6 0.005310119 -0.001169716 0.005667514 7 1 -0.002968896 -0.002246611 -0.001033948 8 6 0.020560373 0.056391611 0.018156631 9 1 -0.000299291 -0.002534241 -0.001194050 10 1 0.001031212 0.001545913 0.001010247 11 6 -0.024880699 -0.054918936 0.018836661 12 1 0.001364738 0.001430476 -0.001622262 13 1 -0.000117556 0.001501504 -0.001602524 14 6 -0.024880699 -0.054918936 -0.018836661 15 1 -0.000117556 0.001501504 0.001602524 16 1 0.001364738 0.001430476 0.001622262 ------------------------------------------------------------------- Cartesian Forces: Max 0.056391611 RMS 0.018283383 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 = 0.000006260 at pt 45 Maximum DWI gradient std dev = 0.002894926 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 1.49598 # 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 -0.484997 -0.234852 1.381010 2 1 0 -1.545686 -0.127013 1.079133 3 1 0 -0.357158 -0.212714 2.478109 4 6 0 0.280994 -1.240133 0.675706 5 1 0 0.968939 -1.881631 1.245193 6 6 0 0.280994 -1.240133 -0.675706 7 1 0 0.968939 -1.881631 -1.245193 8 6 0 -0.484997 -0.234852 -1.381010 9 1 0 -1.545686 -0.127013 -1.079133 10 1 0 -0.357158 -0.212714 -2.478109 11 6 0 0.219530 1.370176 0.737485 12 1 0 -0.471265 2.095470 1.208336 13 1 0 1.220280 1.373829 1.209097 14 6 0 0.219530 1.370176 -0.737485 15 1 0 1.220280 1.373829 -1.209097 16 1 0 -0.471265 2.095470 -1.208336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108070 0.000000 3 H 1.104743 1.837682 0.000000 4 C 1.447338 2.176821 2.170596 0.000000 5 H 2.200967 3.070765 2.462499 1.099592 0.000000 6 C 2.414004 2.766813 3.377776 1.351411 2.138840 7 H 3.423851 3.847663 4.290314 2.138840 2.490386 8 C 2.762020 2.681230 3.861299 2.414004 3.423851 9 H 2.681230 2.158266 3.751521 2.766813 3.847663 10 H 3.861299 3.751521 4.956217 3.377776 4.290314 11 C 1.867243 2.339719 2.422371 2.611763 3.375445 12 H 2.336751 2.471943 2.636865 3.460612 4.229998 13 H 2.350612 3.149600 2.572123 2.828350 3.265348 14 C 2.749635 2.942390 3.630172 2.968939 3.881607 15 H 3.493491 3.890898 4.312878 3.356715 4.084695 16 H 3.483576 3.365461 4.350932 3.904069 4.889921 6 7 8 9 10 6 C 0.000000 7 H 1.099592 0.000000 8 C 1.447338 2.200967 0.000000 9 H 2.176821 3.070765 1.108070 0.000000 10 H 2.170596 2.462499 1.104743 1.837682 0.000000 11 C 2.968939 3.881607 2.749635 2.942390 3.630172 12 H 3.904069 4.889921 3.483576 3.365461 4.350932 13 H 3.356715 4.084695 3.493491 3.890898 4.312878 14 C 2.611763 3.375445 1.867243 2.339719 2.422371 15 H 2.828350 3.265348 2.350612 3.149600 2.572123 16 H 3.460612 4.229998 2.336751 2.471943 2.636865 11 12 13 14 15 11 C 0.000000 12 H 1.106775 0.000000 13 H 1.106314 1.839046 0.000000 14 C 1.474969 2.188485 2.188765 0.000000 15 H 2.188765 3.037445 2.418194 1.106314 0.000000 16 H 2.188485 2.416671 3.037445 1.106775 1.839046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.4868722 4.1316911 2.5688866 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1555670121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000169 -0.000057 0.000000 Rot= 1.000000 0.000000 0.000000 0.000138 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) = 0.671346762889E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=2.09D-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=6.10D-06 Max=4.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.22D-07 Max=6.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.80D-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 0.022855650 0.058726381 -0.019656718 2 1 0.000022595 -0.002177981 0.001132433 3 1 0.001188339 0.001816877 -0.001119664 4 6 0.004908076 -0.000059805 -0.004545749 5 1 -0.003253550 -0.002319988 0.001111775 6 6 0.004908076 -0.000059805 0.004545749 7 1 -0.003253550 -0.002319988 -0.001111775 8 6 0.022855651 0.058726381 0.019656718 9 1 0.000022595 -0.002177981 -0.001132433 10 1 0.001188339 0.001816876 0.001119664 11 6 -0.026603745 -0.058075166 0.018031799 12 1 0.001239082 0.001007683 -0.001715742 13 1 -0.000356446 0.001081999 -0.001707561 14 6 -0.026603745 -0.058075165 -0.018031799 15 1 -0.000356446 0.001081999 0.001707561 16 1 0.001239082 0.001007683 0.001715742 ------------------------------------------------------------------- Cartesian Forces: Max 0.058726381 RMS 0.019199443 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 = 0.000004947 at pt 33 Maximum DWI gradient std dev = 0.002230366 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 1.74531 # 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 -0.478428 -0.218482 1.375450 2 1 0 -1.545359 -0.133508 1.082655 3 1 0 -0.353026 -0.206367 2.474317 4 6 0 0.282283 -1.240004 0.674564 5 1 0 0.957962 -1.889351 1.248988 6 6 0 0.282283 -1.240004 -0.674564 7 1 0 0.957962 -1.889351 -1.248988 8 6 0 -0.478428 -0.218482 -1.375450 9 1 0 -1.545359 -0.133508 -1.082655 10 1 0 -0.353026 -0.206367 -2.474317 11 6 0 0.212026 1.353864 0.742303 12 1 0 -0.467606 2.098237 1.202718 13 1 0 1.218946 1.376697 1.203461 14 6 0 0.212026 1.353864 -0.742303 15 1 0 1.218946 1.376697 -1.203461 16 1 0 -0.467606 2.098237 -1.202718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109635 0.000000 3 H 1.106066 1.834036 0.000000 4 C 1.453764 2.175119 2.170514 0.000000 5 H 2.207038 3.062232 2.460194 1.099162 0.000000 6 C 2.413451 2.766302 3.374533 1.349128 2.139684 7 H 3.426762 3.845278 4.291168 2.139684 2.497976 8 C 2.750900 2.681015 3.851828 2.413451 3.426762 9 H 2.681015 2.165310 3.752202 2.766302 3.845278 10 H 3.851828 3.752202 4.948634 3.374533 4.291168 11 C 1.830266 2.327341 2.398640 2.595703 3.366244 12 H 2.323175 2.481261 2.634634 3.461955 4.235003 13 H 2.335649 3.152252 2.567540 2.829168 3.276775 14 C 2.726514 2.937882 3.619427 2.956450 3.878158 15 H 3.475119 3.892098 4.301538 3.354316 4.092638 16 H 3.466158 3.371227 4.341073 3.902611 4.893257 6 7 8 9 10 6 C 0.000000 7 H 1.099162 0.000000 8 C 1.453764 2.207038 0.000000 9 H 2.175119 3.062232 1.109635 0.000000 10 H 2.170514 2.460194 1.106066 1.834036 0.000000 11 C 2.956450 3.878158 2.726514 2.937882 3.619427 12 H 3.902611 4.893257 3.466158 3.371227 4.341073 13 H 3.354316 4.092638 3.475119 3.892098 4.301538 14 C 2.595703 3.366244 1.830266 2.327341 2.398640 15 H 2.829168 3.276775 2.335649 3.152252 2.567540 16 H 3.461955 4.235003 2.323175 2.481261 2.634634 11 12 13 14 15 11 C 0.000000 12 H 1.108139 0.000000 13 H 1.107734 1.834415 0.000000 14 C 1.484607 2.190684 2.190983 0.000000 15 H 2.190983 3.025685 2.406921 1.107734 0.000000 16 H 2.190684 2.405435 3.025685 1.108139 1.834415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5098319 4.1806496 2.5878639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3821813568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000186 -0.000093 0.000000 Rot= 1.000000 0.000000 0.000000 0.000152 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) = 0.571800873806E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=8.54D-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=5.27D-06 Max=4.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.09D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.35D-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 0.024673252 0.059918464 -0.020696046 2 1 0.000325115 -0.001781463 0.001052083 3 1 0.001327020 0.002049539 -0.001200219 4 6 0.004450362 0.001004106 -0.003598222 5 1 -0.003486493 -0.002335741 0.001166345 6 6 0.004450362 0.001004105 0.003598222 7 1 -0.003486493 -0.002335741 -0.001166345 8 6 0.024673252 0.059918464 0.020696046 9 1 0.000325115 -0.001781463 -0.001052083 10 1 0.001327020 0.002049539 0.001200219 11 6 -0.027792831 -0.060078774 0.016976553 12 1 0.001074877 0.000569375 -0.001767627 13 1 -0.000571303 0.000654494 -0.001777575 14 6 -0.027792831 -0.060078774 -0.016976553 15 1 -0.000571303 0.000654494 0.001777575 16 1 0.001074877 0.000569375 0.001767627 ------------------------------------------------------------------- Cartesian Forces: Max 0.060078774 RMS 0.019759451 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 = 0.000004834 at pt 19 Maximum DWI gradient std dev = 0.001776910 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 1.99465 # 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 -0.471563 -0.202244 1.369776 2 1 0 -1.544081 -0.138596 1.085853 3 1 0 -0.348557 -0.199464 2.470382 4 6 0 0.283419 -1.239600 0.673681 5 1 0 0.946518 -1.896906 1.252856 6 6 0 0.283419 -1.239600 -0.673681 7 1 0 0.946518 -1.896906 -1.252856 8 6 0 -0.471563 -0.202244 -1.369776 9 1 0 -1.544081 -0.138596 -1.085853 10 1 0 -0.348557 -0.199464 -2.470382 11 6 0 0.204413 1.337471 0.746724 12 1 0 -0.464560 2.099542 1.197080 13 1 0 1.216971 1.378169 1.197739 14 6 0 0.204413 1.337471 -0.746724 15 1 0 1.216971 1.378169 -1.197739 16 1 0 -0.464560 2.099542 -1.197080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111286 0.000000 3 H 1.107462 1.830274 0.000000 4 C 1.459676 2.172982 2.170118 0.000000 5 H 2.212804 3.053297 2.457823 1.098725 0.000000 6 C 2.412845 2.765488 3.371410 1.347362 2.140864 7 H 3.429436 3.842434 4.291973 2.140864 2.505713 8 C 2.739551 2.680384 3.842128 2.412845 3.429436 9 H 2.680384 2.171706 3.752305 2.765488 3.842434 10 H 3.842128 3.752305 4.940764 3.371410 4.291973 11 C 1.793282 2.313226 2.374645 2.579316 3.356797 12 H 2.308266 2.487368 2.630624 3.461688 4.238614 13 H 2.319148 3.152222 2.561137 2.828227 3.286685 14 C 2.703190 2.931611 3.608007 2.943652 3.874304 15 H 3.455573 3.890858 4.288929 3.350589 4.099351 16 H 3.447755 3.374376 4.330030 3.899883 4.895398 6 7 8 9 10 6 C 0.000000 7 H 1.098725 0.000000 8 C 1.459676 2.212804 0.000000 9 H 2.172982 3.053297 1.111286 0.000000 10 H 2.170118 2.457823 1.107462 1.830274 0.000000 11 C 2.943652 3.874304 2.703190 2.931611 3.608007 12 H 3.899883 4.895398 3.447755 3.374376 4.330030 13 H 3.350589 4.099351 3.455573 3.890858 4.288929 14 C 2.579316 3.356797 1.793282 2.313226 2.374645 15 H 2.828227 3.286685 2.319148 3.152222 2.561137 16 H 3.461688 4.238614 2.308266 2.487368 2.630624 11 12 13 14 15 11 C 0.000000 12 H 1.109548 0.000000 13 H 1.109209 1.829734 0.000000 14 C 1.493447 2.192407 2.192684 0.000000 15 H 2.192684 3.013815 2.395478 1.109209 0.000000 16 H 2.192407 2.394160 3.013815 1.109548 1.829734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5344449 4.2318884 2.6074336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6290127040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000205 -0.000123 0.000000 Rot= 1.000000 0.000000 0.000000 0.000165 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) = 0.470406236440E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-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=3.18D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.64D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.35D-09 Max=5.95D-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 0.025928424 0.059934045 -0.021215546 2 1 0.000590330 -0.001381913 0.000966689 3 1 0.001445671 0.002235477 -0.001248175 4 6 0.003973389 0.001968730 -0.002827872 5 1 -0.003671415 -0.002306711 0.001200531 6 6 0.003973389 0.001968730 0.002827872 7 1 -0.003671415 -0.002306711 -0.001200531 8 6 0.025928424 0.059934045 0.021215546 9 1 0.000590331 -0.001381913 -0.000966688 10 1 0.001445671 0.002235477 0.001248175 11 6 -0.028405350 -0.060854454 0.015720049 12 1 0.000888844 0.000150779 -0.001784546 13 1 -0.000749894 0.000254046 -0.001818705 14 6 -0.028405350 -0.060854453 -0.015720049 15 1 -0.000749894 0.000254046 0.001818705 16 1 0.000888844 0.000150779 0.001784546 ------------------------------------------------------------------- Cartesian Forces: Max 0.060854454 RMS 0.019936767 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 = 0.000005352 at pt 19 Maximum DWI gradient std dev = 0.001481255 at pt 47 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 2.24399 # 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 -0.464437 -0.186154 1.364030 2 1 0 -1.541992 -0.142432 1.088792 3 1 0 -0.343735 -0.192038 2.466344 4 6 0 0.284425 -1.238950 0.672988 5 1 0 0.934544 -1.904319 1.256810 6 6 0 0.284425 -1.238950 -0.672988 7 1 0 0.934544 -1.904319 -1.256810 8 6 0 -0.464437 -0.186154 -1.364030 9 1 0 -1.541992 -0.142432 -1.088792 10 1 0 -0.343735 -0.192038 -2.466344 11 6 0 0.196710 1.321031 0.750783 12 1 0 -0.462114 2.099545 1.191422 13 1 0 1.214466 1.378424 1.191913 14 6 0 0.196710 1.321031 -0.750783 15 1 0 1.214466 1.378424 -1.191913 16 1 0 -0.462114 2.099545 -1.191422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113011 0.000000 3 H 1.108918 1.826453 0.000000 4 C 1.465167 2.170494 2.169501 0.000000 5 H 2.218273 3.043962 2.455377 1.098280 0.000000 6 C 2.412181 2.764420 3.368384 1.345975 2.142309 7 H 3.431915 3.839183 4.292759 2.142309 2.513620 8 C 2.728060 2.679435 3.832280 2.412181 3.431915 9 H 2.679435 2.177584 3.751969 2.764420 3.839183 10 H 3.832280 3.751969 4.932687 3.368384 4.292759 11 C 1.756358 2.297621 2.350448 2.562665 3.347140 12 H 2.292208 2.490609 2.625031 3.460006 4.240973 13 H 2.301357 3.149873 2.553138 2.825758 3.295295 14 C 2.679768 2.923841 3.596020 2.930583 3.870105 15 H 3.435035 3.887503 4.275182 3.345665 4.104997 16 H 3.428522 3.375200 4.317941 3.896010 4.896470 6 7 8 9 10 6 C 0.000000 7 H 1.098280 0.000000 8 C 1.465167 2.218273 0.000000 9 H 2.170494 3.043962 1.113011 0.000000 10 H 2.169501 2.455377 1.108918 1.826453 0.000000 11 C 2.930583 3.870105 2.679768 2.923841 3.596020 12 H 3.896010 4.896470 3.428522 3.375200 4.317941 13 H 3.345665 4.104997 3.435035 3.887503 4.275182 14 C 2.562665 3.347140 1.756358 2.297621 2.350448 15 H 2.825758 3.295295 2.301357 3.149873 2.553138 16 H 3.460006 4.240973 2.292208 2.490609 2.625031 11 12 13 14 15 11 C 0.000000 12 H 1.110989 0.000000 13 H 1.110728 1.825085 0.000000 14 C 1.501565 2.193694 2.193898 0.000000 15 H 2.193898 3.001870 2.383826 1.110728 0.000000 16 H 2.193694 2.382845 3.001870 1.110989 1.825085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5605417 4.2851929 2.6274959 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8940486538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000227 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000000 0.000178 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) = 0.369169632280E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=8.16D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.96D-09 Max=4.30D-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 0.026507602 0.058597428 -0.021119435 2 1 0.000806732 -0.001003433 0.000885384 3 1 0.001543241 0.002367915 -0.001258339 4 6 0.003491641 0.002799569 -0.002207737 5 1 -0.003808018 -0.002241693 0.001214919 6 6 0.003491641 0.002799569 0.002207737 7 1 -0.003808018 -0.002241693 -0.001214919 8 6 0.026507602 0.058597428 0.021119435 9 1 0.000806732 -0.001003433 -0.000885384 10 1 0.001543241 0.002367915 0.001258339 11 6 -0.028348650 -0.060198458 0.014228112 12 1 0.000691485 -0.000224139 -0.001769580 13 1 -0.000884032 -0.000097189 -0.001833219 14 6 -0.028348650 -0.060198458 -0.014228112 15 1 -0.000884032 -0.000097189 0.001833219 16 1 0.000691485 -0.000224139 0.001769580 ------------------------------------------------------------------- Cartesian Forces: Max 0.060198458 RMS 0.019661735 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= -0.0004763126 Current lowest Hessian eigenvalue = 0.0020900383 Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006282 at pt 19 Maximum DWI gradient std dev = 0.001314999 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 2.49335 # 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 -0.457072 -0.170228 1.358258 2 1 0 -1.539205 -0.145175 1.091560 3 1 0 -0.338504 -0.184082 2.462237 4 6 0 0.285323 -1.238074 0.672434 5 1 0 0.921901 -1.911663 1.260883 6 6 0 0.285323 -1.238074 -0.672434 7 1 0 0.921901 -1.911663 -1.260883 8 6 0 -0.457072 -0.170228 -1.358258 9 1 0 -1.539205 -0.145175 -1.091560 10 1 0 -0.338504 -0.184082 -2.462237 11 6 0 0.188928 1.304572 0.754495 12 1 0 -0.460255 2.098391 1.185714 13 1 0 1.211521 1.377625 1.185930 14 6 0 0.188928 1.304572 -0.754495 15 1 0 1.211521 1.377625 -1.185930 16 1 0 -0.460255 2.098391 -1.185714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114794 0.000000 3 H 1.110415 1.822623 0.000000 4 C 1.470306 2.167717 2.168745 0.000000 5 H 2.223431 3.034171 2.452837 1.097828 0.000000 6 C 2.411463 2.763151 3.365445 1.344867 2.143984 7 H 3.434248 3.835558 4.293574 2.143984 2.521765 8 C 2.716516 2.678291 3.822359 2.411463 3.434248 9 H 2.678291 2.183119 3.751355 2.763151 3.835558 10 H 3.822359 3.751355 4.924474 3.365445 4.293574 11 C 1.719559 2.280750 2.326082 2.545796 3.337342 12 H 2.275174 2.491302 2.618018 3.457072 4.242233 13 H 2.282487 3.145523 2.543711 2.821950 3.302865 14 C 2.656328 2.914812 3.583524 2.917271 3.865640 15 H 3.413641 3.882315 4.260355 3.339646 4.109767 16 H 3.408583 3.373974 4.304888 3.891093 4.896604 6 7 8 9 10 6 C 0.000000 7 H 1.097828 0.000000 8 C 1.470306 2.223431 0.000000 9 H 2.167717 3.034171 1.114794 0.000000 10 H 2.168745 2.452837 1.110415 1.822623 0.000000 11 C 2.917271 3.865640 2.656328 2.914812 3.583524 12 H 3.891093 4.896604 3.408583 3.373974 4.304888 13 H 3.339646 4.109767 3.413641 3.882315 4.260355 14 C 2.545796 3.337342 1.719559 2.280750 2.326082 15 H 2.821950 3.302865 2.282487 3.145523 2.543711 16 H 3.457072 4.242233 2.275174 2.491302 2.618018 11 12 13 14 15 11 C 0.000000 12 H 1.112446 0.000000 13 H 1.112281 1.820532 0.000000 14 C 1.508991 2.194539 2.194603 0.000000 15 H 2.194603 2.989822 2.371859 1.112281 0.000000 16 H 2.194539 2.371429 2.989822 1.112446 1.820532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5879962 4.3403939 2.6479611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1757691979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000252 -0.000170 0.000000 Rot= 1.000000 0.000000 0.000000 0.000192 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) = 0.270529897702E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=8.36D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.20D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.40D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.58D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.36D-09 Max=3.03D-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 0.026273867 0.055643400 -0.020281429 2 1 0.000964974 -0.000662589 0.000814688 3 1 0.001618376 0.002439343 -0.001223606 4 6 0.003007413 0.003465460 -0.001705014 5 1 -0.003891499 -0.002146202 0.001207323 6 6 0.003007413 0.003465460 0.001705014 7 1 -0.003891499 -0.002146202 -0.001207323 8 6 0.026273867 0.055643400 0.020281429 9 1 0.000964974 -0.000662589 -0.000814688 10 1 0.001618376 0.002439343 0.001223606 11 6 -0.027495431 -0.057818752 0.012423043 12 1 0.000488902 -0.000536851 -0.001721826 13 1 -0.000966601 -0.000383810 -0.001819178 14 6 -0.027495431 -0.057818752 -0.012423043 15 1 -0.000966601 -0.000383809 0.001819178 16 1 0.000488902 -0.000536851 0.001721826 ------------------------------------------------------------------- Cartesian Forces: Max 0.057818752 RMS 0.018837387 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 = 0.000007471 at pt 19 Maximum DWI gradient std dev = 0.001271047 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 2.74270 # 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 -0.449474 -0.154494 1.352512 2 1 0 -1.535798 -0.146971 1.094275 3 1 0 -0.332742 -0.175528 2.458100 4 6 0 0.286129 -1.236977 0.671982 5 1 0 0.908334 -1.919072 1.265132 6 6 0 0.286129 -1.236977 -0.671982 7 1 0 0.908334 -1.919072 -1.265132 8 6 0 -0.449474 -0.154494 -1.352512 9 1 0 -1.535798 -0.146971 -1.094275 10 1 0 -0.332742 -0.175528 -2.458100 11 6 0 0.181066 1.288125 0.757845 12 1 0 -0.458991 2.096198 1.179896 13 1 0 1.208202 1.375906 1.179698 14 6 0 0.181066 1.288125 -0.757845 15 1 0 1.208202 1.375906 -1.179698 16 1 0 -0.458991 2.096198 -1.179896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116620 0.000000 3 H 1.111932 1.818839 0.000000 4 C 1.475127 2.164685 2.167923 0.000000 5 H 2.228231 3.023791 2.450181 1.097369 0.000000 6 C 2.410696 2.761737 3.362602 1.343965 2.145881 7 H 3.436486 3.831569 4.294493 2.145881 2.530265 8 C 2.705024 2.677110 3.812457 2.410696 3.436486 9 H 2.677110 2.188550 3.750670 2.761737 3.831569 10 H 3.812457 3.750670 4.916199 3.362602 4.294493 11 C 1.682961 2.262809 2.301552 2.528745 3.327517 12 H 2.257322 2.489709 2.609690 3.453004 4.242550 13 H 2.262716 3.139425 2.532937 2.816941 3.309698 14 C 2.632933 2.904732 3.570515 2.903719 3.861019 15 H 3.391475 3.875518 4.244411 3.332582 4.113878 16 H 3.388037 3.370930 4.290884 3.885191 4.895930 6 7 8 9 10 6 C 0.000000 7 H 1.097369 0.000000 8 C 1.475127 2.228231 0.000000 9 H 2.164685 3.023791 1.116620 0.000000 10 H 2.167923 2.450181 1.111932 1.818839 0.000000 11 C 2.903719 3.861019 2.632933 2.904732 3.570515 12 H 3.885191 4.895930 3.388037 3.370930 4.290884 13 H 3.332582 4.113878 3.391475 3.875518 4.244411 14 C 2.528745 3.327517 1.682961 2.262809 2.301552 15 H 2.816941 3.309698 2.262716 3.139425 2.532937 16 H 3.453004 4.242550 2.257322 2.489709 2.609690 11 12 13 14 15 11 C 0.000000 12 H 1.113904 0.000000 13 H 1.113855 1.816137 0.000000 14 C 1.515691 2.194880 2.194718 0.000000 15 H 2.194718 2.977589 2.359395 1.113855 0.000000 16 H 2.194880 2.359792 2.977589 1.113904 1.816137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6167336 4.3973755 2.6687473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4732096475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000284 -0.000189 0.000000 Rot= 1.000000 0.000000 0.000000 0.000209 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) = 0.177460466234E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=1.47D-02 Max=8.53D-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=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.53D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.39D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.19D-09 Max=2.73D-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 0.025076167 0.050763779 -0.018554763 2 1 0.001055500 -0.000372705 0.000760284 3 1 0.001668580 0.002439147 -0.001134888 4 6 0.002515159 0.003927650 -0.001289673 5 1 -0.003911250 -0.002022913 0.001171994 6 6 0.002515159 0.003927650 0.001289673 7 1 -0.003911250 -0.002022913 -0.001171994 8 6 0.025076167 0.050763779 0.018554763 9 1 0.001055500 -0.000372705 -0.000760284 10 1 0.001668579 0.002439147 0.001134888 11 6 -0.025698868 -0.053372537 0.010215579 12 1 0.000284823 -0.000770146 -0.001636128 13 1 -0.000990112 -0.000592276 -0.001770108 14 6 -0.025698867 -0.053372536 -0.010215579 15 1 -0.000990112 -0.000592276 0.001770108 16 1 0.000284823 -0.000770146 0.001636128 ------------------------------------------------------------------- Cartesian Forces: Max 0.053372537 RMS 0.017353337 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 = 0.000008779 at pt 19 Maximum DWI gradient std dev = 0.001370031 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 2.99206 # 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 -0.441623 -0.139001 1.346870 2 1 0 -1.531812 -0.147956 1.097117 3 1 0 -0.326221 -0.166220 2.453983 4 6 0 0.286856 -1.235650 0.671607 5 1 0 0.893402 -1.926770 1.269649 6 6 0 0.286856 -1.235650 -0.671607 7 1 0 0.893402 -1.926770 -1.269649 8 6 0 -0.441623 -0.139001 -1.346870 9 1 0 -1.531812 -0.147956 -1.097117 10 1 0 -0.326221 -0.166220 -2.453983 11 6 0 0.173113 1.271730 0.760768 12 1 0 -0.458375 2.093040 1.173872 13 1 0 1.204558 1.373371 1.173072 14 6 0 0.173113 1.271730 -0.760768 15 1 0 1.204558 1.373371 -1.173072 16 1 0 -0.458375 2.093040 -1.173872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118467 0.000000 3 H 1.113445 1.815178 0.000000 4 C 1.479628 2.161409 2.167120 0.000000 5 H 2.232570 3.012575 2.447379 1.096904 0.000000 6 C 2.409890 2.760256 3.359890 1.343215 2.148027 7 H 3.438689 3.827195 4.295632 2.148027 2.539298 8 C 2.693740 2.676128 3.802702 2.409890 3.438689 9 H 2.676128 2.194234 3.750213 2.760256 3.827195 10 H 3.802702 3.750213 4.907967 3.359890 4.295632 11 C 1.646688 2.243972 2.276843 2.511542 3.317858 12 H 2.238798 2.486005 2.600078 3.447871 4.242092 13 H 2.242183 3.131761 2.520785 2.810807 3.316183 14 C 2.609636 2.893789 3.556917 2.889912 3.856399 15 H 3.368574 3.867288 4.227192 3.324456 4.117600 16 H 3.366961 3.366262 4.275868 3.878317 4.894585 6 7 8 9 10 6 C 0.000000 7 H 1.096904 0.000000 8 C 1.479628 2.232570 0.000000 9 H 2.161409 3.012575 1.118467 0.000000 10 H 2.167120 2.447379 1.113445 1.815178 0.000000 11 C 2.889912 3.856399 2.609636 2.893789 3.556917 12 H 3.878317 4.894585 3.366961 3.366262 4.275868 13 H 3.324456 4.117600 3.368574 3.867288 4.227192 14 C 2.511542 3.317858 1.646688 2.243972 2.276843 15 H 2.810807 3.316183 2.242183 3.131761 2.520785 16 H 3.447871 4.242092 2.238798 2.486005 2.600078 11 12 13 14 15 11 C 0.000000 12 H 1.115340 0.000000 13 H 1.115439 1.811980 0.000000 14 C 1.521535 2.194574 2.194070 0.000000 15 H 2.194070 2.965032 2.346144 1.115439 0.000000 16 H 2.194574 2.347743 2.965032 1.115340 1.811980 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6467304 4.4560727 2.6897641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7858896684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000327 -0.000211 0.000000 Rot= 1.000000 0.000000 0.000000 0.000232 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) = 0.934932094771E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.68D-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=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.38D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.29D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.17D-09 Max=2.95D-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 0.022763220 0.043658897 -0.015787172 2 1 0.001067476 -0.000147227 0.000728732 3 1 0.001689086 0.002350629 -0.000981538 4 6 0.002001894 0.004128616 -0.000935887 5 1 -0.003848001 -0.001871267 0.001097840 6 6 0.002001894 0.004128616 0.000935887 7 1 -0.003848001 -0.001871267 -0.001097840 8 6 0.022763220 0.043658897 0.015787172 9 1 0.001067476 -0.000147227 -0.000728732 10 1 0.001689086 0.002350629 0.000981538 11 6 -0.022810051 -0.046507854 0.007540181 12 1 0.000082802 -0.000905154 -0.001502383 13 1 -0.000946426 -0.000706641 -0.001674003 14 6 -0.022810051 -0.046507853 -0.007540181 15 1 -0.000946426 -0.000706641 0.001674003 16 1 0.000082802 -0.000905154 0.001502383 ------------------------------------------------------------------- Cartesian Forces: Max 0.046507854 RMS 0.015101585 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 = 0.000010056 at pt 19 Maximum DWI gradient std dev = 0.001679692 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.24141 # 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 -0.433449 -0.123852 1.341475 2 1 0 -1.527240 -0.148268 1.100412 3 1 0 -0.318485 -0.155861 2.449987 4 6 0 0.287507 -1.234062 0.671289 5 1 0 0.876302 -1.935170 1.274570 6 6 0 0.287507 -1.234062 -0.671289 7 1 0 0.876302 -1.935170 -1.274570 8 6 0 -0.433449 -0.123852 -1.341475 9 1 0 -1.527240 -0.148268 -1.100412 10 1 0 -0.318485 -0.155861 -2.449987 11 6 0 0.165038 1.255473 0.763113 12 1 0 -0.458557 2.088947 1.167497 13 1 0 1.200614 1.370104 1.165818 14 6 0 0.165038 1.255473 -0.763113 15 1 0 1.200614 1.370104 -1.165818 16 1 0 -0.458557 2.088947 -1.167497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120306 0.000000 3 H 1.114917 1.811766 0.000000 4 C 1.483743 2.157870 2.166451 0.000000 5 H 2.236246 3.000061 2.444394 1.096439 0.000000 6 C 2.409059 2.758837 3.357396 1.342579 2.150488 7 H 3.440932 3.822378 4.297183 2.150488 2.549140 8 C 2.682950 2.675778 3.793339 2.409059 3.440932 9 H 2.675778 2.200824 3.750530 2.758837 3.822378 10 H 3.793339 3.750530 4.899973 3.357396 4.297183 11 C 1.610970 2.224423 2.251932 2.494236 3.308729 12 H 2.219769 2.480264 2.589124 3.441689 4.241088 13 H 2.221018 3.122645 2.507054 2.803570 3.322926 14 C 2.586506 2.882189 3.542551 2.875812 3.852045 15 H 3.344934 3.857776 4.208357 3.315178 4.121347 16 H 3.345451 3.360152 4.259691 3.870418 4.892755 6 7 8 9 10 6 C 0.000000 7 H 1.096439 0.000000 8 C 1.483743 2.236246 0.000000 9 H 2.157870 3.000061 1.120306 0.000000 10 H 2.166451 2.444394 1.114917 1.811766 0.000000 11 C 2.875812 3.852045 2.586506 2.882189 3.542551 12 H 3.870418 4.892755 3.345451 3.360152 4.259691 13 H 3.315178 4.121347 3.344934 3.857776 4.208357 14 C 2.494236 3.308729 1.610970 2.224423 2.251932 15 H 2.803570 3.322926 2.221018 3.122645 2.507054 16 H 3.441689 4.241088 2.219769 2.480264 2.589124 11 12 13 14 15 11 C 0.000000 12 H 1.116725 0.000000 13 H 1.117018 1.808200 0.000000 14 C 1.526227 2.193355 2.192335 0.000000 15 H 2.192335 2.951938 2.331635 1.117018 0.000000 16 H 2.193355 2.334993 2.951938 1.116725 1.808200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6779899 4.5164330 2.7108573 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1133988224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000390 -0.000238 0.000000 Rot= 1.000000 0.000000 0.000000 0.000265 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) = 0.226408164050E-02 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=8.80D-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=2.15D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.27D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.21D-08 Max=3.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.17D-09 Max=2.65D-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 0.019208740 0.034119361 -0.011849049 2 1 0.000988982 -0.000002720 0.000729449 3 1 0.001670797 0.002145871 -0.000752833 4 6 0.001443008 0.003973746 -0.000620241 5 1 -0.003667146 -0.001684954 0.000964172 6 6 0.001443008 0.003973746 0.000620241 7 1 -0.003667146 -0.001684954 -0.000964172 8 6 0.019208740 0.034119361 0.011849049 9 1 0.000988982 -0.000002720 -0.000729449 10 1 0.001670797 0.002145871 0.000752833 11 6 -0.018705757 -0.036928539 0.004415003 12 1 -0.000110677 -0.000919021 -0.001303732 13 1 -0.000827946 -0.000703744 -0.001510580 14 6 -0.018705757 -0.036928539 -0.004415003 15 1 -0.000827946 -0.000703744 0.001510580 16 1 -0.000110677 -0.000919021 0.001303732 ------------------------------------------------------------------- Cartesian Forces: Max 0.036928539 RMS 0.012002756 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 = 0.000011076 at pt 19 Maximum DWI gradient std dev = 0.002401609 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 3.49073 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424777 -0.109297 1.336661 2 1 0 -1.521990 -0.148110 1.104927 3 1 0 -0.308508 -0.143888 2.446352 4 6 0 0.288051 -1.232158 0.671017 5 1 0 0.855399 -1.945155 1.280094 6 6 0 0.288051 -1.232158 -0.671017 7 1 0 0.855399 -1.945155 -1.280094 8 6 0 -0.424777 -0.109297 -1.336661 9 1 0 -1.521990 -0.148110 -1.104927 10 1 0 -0.308508 -0.143888 -2.446352 11 6 0 0.156770 1.239581 0.764560 12 1 0 -0.459919 2.083893 1.160549 13 1 0 1.196364 1.366264 1.157520 14 6 0 0.156770 1.239581 -0.764560 15 1 0 1.196364 1.366263 -1.157520 16 1 0 -0.459919 2.083893 -1.160549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122089 0.000000 3 H 1.116301 1.808861 0.000000 4 C 1.487288 2.153994 2.166109 0.000000 5 H 2.238845 2.985303 2.441188 1.096002 0.000000 6 C 2.408260 2.757787 3.355325 1.342035 2.153388 7 H 3.443346 3.817024 4.299493 2.153388 2.560187 8 C 2.673323 2.677076 3.784958 2.408260 3.443346 9 H 2.677076 2.209853 3.752884 2.757787 3.817024 10 H 3.784958 3.752884 4.892704 3.355325 4.299493 11 C 1.576378 2.204489 2.226857 2.476990 3.300969 12 H 2.200529 2.472433 2.576668 3.434428 4.239997 13 H 2.199424 3.112160 2.491241 2.795266 3.331182 14 C 2.563747 2.870348 3.527098 2.861400 3.848536 15 H 3.320590 3.847264 4.187253 3.304600 4.125980 16 H 3.323759 3.352941 4.242130 3.861384 4.890810 6 7 8 9 10 6 C 0.000000 7 H 1.096002 0.000000 8 C 1.487288 2.238845 0.000000 9 H 2.153994 2.985303 1.122089 0.000000 10 H 2.166109 2.441188 1.116301 1.808861 0.000000 11 C 2.861400 3.848536 2.563747 2.870348 3.527098 12 H 3.861384 4.890810 3.323759 3.352941 4.242130 13 H 3.304600 4.125980 3.320590 3.847264 4.187253 14 C 2.476990 3.300969 1.576378 2.204489 2.226857 15 H 2.795266 3.331182 2.199424 3.112160 2.491241 16 H 3.434428 4.239997 2.200529 2.472433 2.576668 11 12 13 14 15 11 C 0.000000 12 H 1.118023 0.000000 13 H 1.118580 1.805069 0.000000 14 C 1.529119 2.190711 2.188880 0.000000 15 H 2.188880 2.937978 2.315041 1.118580 0.000000 16 H 2.190711 2.321099 2.937978 1.118023 1.805069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7103873 4.5781934 2.7315810 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4533930012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000492 -0.000281 0.000000 Rot= 1.000000 0.000000 0.000000 0.000317 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) = -0.309068299237E-02 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=8.89D-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=2.71D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.72D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.17D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.13D-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 0.014378769 0.022227552 -0.006712231 2 1 0.000810378 0.000038720 0.000777075 3 1 0.001595338 0.001774962 -0.000443645 4 6 0.000788804 0.003289872 -0.000318087 5 1 -0.003302098 -0.001441901 0.000729475 6 6 0.000788804 0.003289871 0.000318087 7 1 -0.003302098 -0.001441901 -0.000729475 8 6 0.014378769 0.022227552 0.006712231 9 1 0.000810378 0.000038720 -0.000777075 10 1 0.001595338 0.001774962 0.000443645 11 6 -0.013358360 -0.024559740 0.001089924 12 1 -0.000280316 -0.000783514 -0.001012577 13 1 -0.000632514 -0.000545950 -0.001244396 14 6 -0.013358360 -0.024559740 -0.001089924 15 1 -0.000632514 -0.000545950 0.001244396 16 1 -0.000280316 -0.000783514 0.001012577 ------------------------------------------------------------------- Cartesian Forces: Max 0.024559740 RMS 0.008074812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011330 at pt 19 Maximum DWI gradient std dev = 0.004240219 at pt 73 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 = 0.24917 NET REACTION COORDINATE UP TO THIS POINT = 3.73990 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415099 -0.096175 1.333535 2 1 0 -1.515768 -0.148102 1.113181 3 1 0 -0.293317 -0.129295 2.443907 4 6 0 0.288265 -1.229939 0.670793 5 1 0 0.826787 -1.959128 1.286330 6 6 0 0.288265 -1.229939 -0.670793 7 1 0 0.826787 -1.959128 -1.286330 8 6 0 -0.415099 -0.096175 -1.333535 9 1 0 -1.515768 -0.148102 -1.113181 10 1 0 -0.293317 -0.129295 -2.443907 11 6 0 0.148182 1.224994 0.764371 12 1 0 -0.463583 2.077872 1.152789 13 1 0 1.191699 1.362687 1.147456 14 6 0 0.148182 1.224994 -0.764371 15 1 0 1.191699 1.362687 -1.147456 16 1 0 -0.463583 2.077872 -1.152789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123710 0.000000 3 H 1.117522 1.807089 0.000000 4 C 1.489755 2.149561 2.166469 0.000000 5 H 2.239443 2.966034 2.437808 1.095722 0.000000 6 C 2.407794 2.758164 3.354253 1.341587 2.156862 7 H 3.446239 3.811172 4.303207 2.156862 2.572659 8 C 2.667070 2.683391 3.779550 2.407794 3.446239 9 H 2.683391 2.226362 3.761332 2.758164 3.811172 10 H 3.779550 3.761332 4.887815 3.354253 4.303207 11 C 1.544902 2.185359 2.202240 2.460706 3.297207 12 H 2.182087 2.462443 2.562726 3.426254 4.240314 13 H 2.178234 3.100651 2.472260 2.786595 3.344682 14 C 2.542436 2.859952 3.510281 2.847107 3.847663 15 H 3.296270 3.837101 4.162832 3.293013 4.134117 16 H 3.303126 3.346144 4.223364 3.851279 4.889962 6 7 8 9 10 6 C 0.000000 7 H 1.095722 0.000000 8 C 1.489755 2.239443 0.000000 9 H 2.149561 2.966034 1.123710 0.000000 10 H 2.166469 2.437808 1.117522 1.807089 0.000000 11 C 2.847107 3.847663 2.542436 2.859952 3.510281 12 H 3.851279 4.889962 3.303126 3.346144 4.223364 13 H 3.293013 4.134117 3.296270 3.837101 4.162832 14 C 2.460706 3.297207 1.544902 2.185359 2.202240 15 H 2.786595 3.344682 2.178234 3.100651 2.472260 16 H 3.426254 4.240314 2.182087 2.462443 2.562726 11 12 13 14 15 11 C 0.000000 12 H 1.119164 0.000000 13 H 1.120107 1.803186 0.000000 14 C 1.528742 2.185672 2.182422 0.000000 15 H 2.182422 2.922768 2.294911 1.120107 0.000000 16 H 2.185672 2.305578 2.922768 1.119164 1.803186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7424403 4.6391743 2.7498718 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7879015444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000673 -0.000374 0.000000 Rot= 1.000000 0.000000 0.000000 0.000407 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) = -0.638858585583E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=8.96D-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=2.12D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.63D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.07D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.02D-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 0.008634093 0.009161083 -0.000812336 2 1 0.000545198 -0.000041650 0.000887486 3 1 0.001421689 0.001148106 -0.000085234 4 6 -0.000071820 0.001732754 -0.000000339 5 1 -0.002613703 -0.001059944 0.000302523 6 6 -0.000071820 0.001732754 0.000000339 7 1 -0.002613703 -0.001059944 -0.000302523 8 6 0.008634093 0.009161083 0.000812336 9 1 0.000545198 -0.000041650 -0.000887486 10 1 0.001421689 0.001148106 0.000085234 11 6 -0.007142340 -0.010290844 -0.001472852 12 1 -0.000389320 -0.000474159 -0.000589204 13 1 -0.000383797 -0.000175346 -0.000812673 14 6 -0.007142340 -0.010290844 0.001472852 15 1 -0.000383797 -0.000175345 0.000812673 16 1 -0.000389320 -0.000474159 0.000589204 ------------------------------------------------------------------- Cartesian Forces: Max 0.010290844 RMS 0.003737568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009376 at pt 33 Maximum DWI gradient std dev = 0.010537792 at pt 37 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 = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 3.98789 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403386 -0.088277 1.336451 2 1 0 -1.508080 -0.150554 1.134438 3 1 0 -0.264455 -0.113940 2.445943 4 6 0 0.286560 -1.228783 0.670645 5 1 0 0.785983 -1.982077 1.290565 6 6 0 0.286560 -1.228783 -0.670645 7 1 0 0.785983 -1.982077 -1.290565 8 6 0 -0.403386 -0.088277 -1.336451 9 1 0 -1.508080 -0.150554 -1.134438 10 1 0 -0.264455 -0.113940 -2.445943 11 6 0 0.139778 1.217020 0.761921 12 1 0 -0.472883 2.072228 1.145900 13 1 0 1.186143 1.365502 1.136697 14 6 0 0.139778 1.217020 -0.761921 15 1 0 1.186143 1.365502 -1.136697 16 1 0 -0.472883 2.072228 -1.145900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124739 0.000000 3 H 1.118451 1.807758 0.000000 4 C 1.489992 2.144392 2.167528 0.000000 5 H 2.236779 2.939656 2.434801 1.095982 0.000000 6 C 2.409401 2.764351 3.355534 1.341289 2.159449 7 H 3.449970 3.807603 4.307534 2.159449 2.581130 8 C 2.672903 2.707309 3.785032 2.409401 3.449970 9 H 2.707309 2.268876 3.790392 2.764351 3.807603 10 H 3.785032 3.790392 4.891886 3.355534 4.307534 11 C 1.526078 2.173584 2.184214 2.451903 3.306247 12 H 2.170005 2.452045 2.552035 3.420423 4.247712 13 H 2.163325 3.091484 2.450940 2.785097 3.374921 14 C 2.530216 2.860398 3.496462 2.838264 3.855451 15 H 3.279716 3.836055 4.138634 3.287255 4.154277 16 H 3.291608 3.348483 4.210001 3.843600 4.894742 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 C 1.489992 2.236779 0.000000 9 H 2.144392 2.939656 1.124739 0.000000 10 H 2.167528 2.434801 1.118451 1.807758 0.000000 11 C 2.838264 3.855451 2.530216 2.860398 3.496462 12 H 3.843600 4.894742 3.291608 3.348483 4.210001 13 H 3.287255 4.154277 3.279716 3.836055 4.138634 14 C 2.451903 3.306247 1.526078 2.173584 2.184214 15 H 2.785097 3.374921 2.163325 3.091484 2.450940 16 H 3.420423 4.247712 2.170005 2.452045 2.552035 11 12 13 14 15 11 C 0.000000 12 H 1.119899 0.000000 13 H 1.121331 1.803306 0.000000 14 C 1.523842 2.178650 2.172942 0.000000 15 H 2.172942 2.908965 2.273394 1.121331 0.000000 16 H 2.178650 2.291800 2.908965 1.119899 1.803306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7609021 4.6803658 2.7535724 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9771289857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000823 -0.000534 0.000000 Rot= 1.000000 0.000000 0.000000 0.000451 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) = -0.788971446073E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=9.07D-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=2.61D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.54D-06 Max=2.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.97D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.89D-08 Max=2.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.55D-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 0.004449679 0.000964060 0.002900751 2 1 0.000363100 -0.000118417 0.000973705 3 1 0.001107042 0.000347466 0.000064045 4 6 -0.001181016 -0.000611132 0.000264197 5 1 -0.001517009 -0.000390919 -0.000292899 6 6 -0.001181016 -0.000611132 -0.000264197 7 1 -0.001517009 -0.000390919 0.000292899 8 6 0.004449679 0.000964060 -0.002900751 9 1 0.000363100 -0.000118417 -0.000973705 10 1 0.001107042 0.000347466 -0.000064045 11 6 -0.002609477 -0.000366276 -0.000967894 12 1 -0.000392708 -0.000134372 -0.000137229 13 1 -0.000219612 0.000309591 -0.000266248 14 6 -0.002609477 -0.000366276 0.000967894 15 1 -0.000219612 0.000309591 0.000266248 16 1 -0.000392708 -0.000134372 0.000137229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004449679 RMS 0.001357881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002259 at pt 32 Maximum DWI gradient std dev = 0.033288357 at pt 37 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 = 0.23857 NET REACTION COORDINATE UP TO THIS POINT = 4.22646 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391154 -0.086707 1.345172 2 1 0 -1.499976 -0.153760 1.167302 3 1 0 -0.227075 -0.107685 2.451897 4 6 0 0.281266 -1.231241 0.670493 5 1 0 0.753993 -2.003385 1.288041 6 6 0 0.281266 -1.231241 -0.670493 7 1 0 0.753993 -2.003385 -1.288041 8 6 0 -0.391154 -0.086707 -1.345172 9 1 0 -1.499976 -0.153760 -1.167302 10 1 0 -0.227075 -0.107685 -2.451897 11 6 0 0.133460 1.218466 0.760740 12 1 0 -0.487242 2.068875 1.143501 13 1 0 1.179636 1.380470 1.131810 14 6 0 0.133460 1.218466 -0.760740 15 1 0 1.179636 1.380470 -1.131810 16 1 0 -0.487242 2.068875 -1.143501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124998 0.000000 3 H 1.119018 1.809028 0.000000 4 C 1.489060 2.140235 2.166607 0.000000 5 H 2.233446 2.918230 2.431200 1.095920 0.000000 6 C 2.413507 2.776919 3.357098 1.340987 2.157668 7 H 3.452366 3.811850 4.306194 2.157668 2.576082 8 C 2.690345 2.747091 3.800671 2.413507 3.452366 9 H 2.747091 2.334604 3.836795 2.776919 3.811850 10 H 3.800671 3.836795 4.903794 3.357098 4.306194 11 C 1.523239 2.171729 2.179145 2.455821 3.323166 12 H 2.167126 2.442601 2.552841 3.421273 4.259678 13 H 2.159980 3.087951 2.436406 2.800164 3.414097 14 C 2.532502 2.875493 3.494238 2.841011 3.868190 15 H 3.279547 3.849688 4.127517 3.297939 4.181785 16 H 3.293822 3.362372 4.210937 3.843429 4.902689 6 7 8 9 10 6 C 0.000000 7 H 1.095920 0.000000 8 C 1.489060 2.233446 0.000000 9 H 2.140235 2.918230 1.124998 0.000000 10 H 2.166607 2.431200 1.119018 1.809028 0.000000 11 C 2.841011 3.868190 2.532502 2.875493 3.494238 12 H 3.843429 4.902689 3.293822 3.362372 4.210937 13 H 3.297939 4.181785 3.279547 3.849688 4.127517 14 C 2.455821 3.323166 1.523239 2.171729 2.179145 15 H 2.800164 3.414097 2.159980 3.087951 2.436406 16 H 3.421273 4.259678 2.167126 2.442601 2.552841 11 12 13 14 15 11 C 0.000000 12 H 1.120255 0.000000 13 H 1.121794 1.803475 0.000000 14 C 1.521480 2.175914 2.168519 0.000000 15 H 2.168519 2.903347 2.263620 1.121794 0.000000 16 H 2.175914 2.287002 2.903347 1.120255 1.803475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7545117 4.6841499 2.7367816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9136956252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= -0.000310 -0.000273 0.000000 Rot= 1.000000 0.000000 0.000000 0.000100 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) = -0.873951634327E-02 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=9.22D-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=2.07D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.58D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.48D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.90D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.79D-08 Max=3.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.50D-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 0.003410356 0.000241265 0.002616246 2 1 0.000359597 -0.000038988 0.000863943 3 1 0.000860600 0.000087070 -0.000061334 4 6 -0.001679601 -0.001076051 0.000127088 5 1 -0.000746803 -0.000220381 -0.000238949 6 6 -0.001679601 -0.001076051 -0.000127088 7 1 -0.000746803 -0.000220381 0.000238949 8 6 0.003410356 0.000241265 -0.002616246 9 1 0.000359597 -0.000038988 -0.000863943 10 1 0.000860600 0.000087070 0.000061334 11 6 -0.001640977 0.000704305 -0.000071794 12 1 -0.000347092 -0.000106740 -0.000046761 13 1 -0.000216081 0.000409520 -0.000084061 14 6 -0.001640977 0.000704305 0.000071794 15 1 -0.000216081 0.000409520 0.000084061 16 1 -0.000347092 -0.000106740 0.000046761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410356 RMS 0.001087250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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 = 0.031978652 at pt 35 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 = 0.24672 NET REACTION COORDINATE UP TO THIS POINT = 4.47318 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378574 -0.085828 1.354244 2 1 0 -1.491298 -0.155164 1.202734 3 1 0 -0.188105 -0.104686 2.457228 4 6 0 0.274471 -1.234919 0.670279 5 1 0 0.730132 -2.020265 1.284286 6 6 0 0.274471 -1.234919 -0.670279 7 1 0 0.730132 -2.020265 -1.284286 8 6 0 -0.378574 -0.085828 -1.354244 9 1 0 -1.491298 -0.155164 -1.202734 10 1 0 -0.188105 -0.104686 -2.457228 11 6 0 0.127672 1.221281 0.760423 12 1 0 -0.503595 2.065018 1.141721 13 1 0 1.172232 1.399425 1.129345 14 6 0 0.127672 1.221281 -0.760423 15 1 0 1.172232 1.399425 -1.129345 16 1 0 -0.503595 2.065018 -1.141721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125130 0.000000 3 H 1.119468 1.809590 0.000000 4 C 1.488182 2.137129 2.164392 0.000000 5 H 2.230732 2.901724 2.426602 1.096083 0.000000 6 C 2.417762 2.791413 3.357485 1.340558 2.155160 7 H 3.454434 3.820814 4.302503 2.155160 2.568571 8 C 2.708489 2.789462 3.816275 2.417762 3.454434 9 H 2.789462 2.405468 3.885381 2.791413 3.820814 10 H 3.816275 3.885381 4.914457 3.357485 4.302503 11 C 1.522315 2.170554 2.176476 2.462234 3.338414 12 H 2.164933 2.430738 2.556894 3.423044 4.269888 13 H 2.159063 3.084886 2.424075 2.820724 3.451628 14 C 2.537053 2.893035 3.494450 2.846292 3.879615 15 H 3.283168 3.866488 4.120239 3.314270 4.208959 16 H 3.297212 3.376571 4.214212 3.844257 4.908882 6 7 8 9 10 6 C 0.000000 7 H 1.096083 0.000000 8 C 1.488182 2.230732 0.000000 9 H 2.137129 2.901724 1.125130 0.000000 10 H 2.164392 2.426602 1.119468 1.809590 0.000000 11 C 2.846292 3.879615 2.537053 2.893035 3.494450 12 H 3.844257 4.908882 3.297212 3.376571 4.214212 13 H 3.314270 4.208959 3.283168 3.866488 4.120239 14 C 2.462234 3.338414 1.522315 2.170554 2.176476 15 H 2.820724 3.451628 2.159063 3.084886 2.424075 16 H 3.423044 4.269888 2.164933 2.430738 2.556894 11 12 13 14 15 11 C 0.000000 12 H 1.120615 0.000000 13 H 1.122027 1.803210 0.000000 14 C 1.520846 2.174521 2.166579 0.000000 15 H 2.166579 2.899853 2.258690 1.122027 0.000000 16 H 2.174521 2.283441 2.899853 1.120615 1.803210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7438364 4.6810541 2.7171103 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8077567092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000012 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000107 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) = -0.940948830205E-02 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=9.39D-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=2.55D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.43D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.84D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.70D-08 Max=3.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.90D-09 Max=3.42D-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 0.002670237 0.000147677 0.002029505 2 1 0.000353669 -0.000007033 0.000712748 3 1 0.000676689 0.000049527 -0.000128636 4 6 -0.001518543 -0.000835881 0.000066985 5 1 -0.000472383 -0.000179875 -0.000134564 6 6 -0.001518543 -0.000835881 -0.000066985 7 1 -0.000472383 -0.000179875 0.000134564 8 6 0.002670237 0.000147677 -0.002029505 9 1 0.000353669 -0.000007033 -0.000712748 10 1 0.000676689 0.000049527 0.000128636 11 6 -0.001226493 0.000600890 0.000009052 12 1 -0.000272229 -0.000116268 -0.000045891 13 1 -0.000210946 0.000340964 -0.000057004 14 6 -0.001226493 0.000600890 -0.000009052 15 1 -0.000210946 0.000340964 0.000057004 16 1 -0.000272229 -0.000116268 0.000045891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670237 RMS 0.000860786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000657 at pt 70 Maximum DWI gradient std dev = 0.031254112 at pt 36 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 = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 4.72246 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365915 -0.085023 1.363208 2 1 0 -1.482062 -0.156034 1.239473 3 1 0 -0.148326 -0.102090 2.461649 4 6 0 0.267300 -1.238602 0.670052 5 1 0 0.708126 -2.035467 1.280663 6 6 0 0.267300 -1.238602 -0.670052 7 1 0 0.708126 -2.035467 -1.280663 8 6 0 -0.365915 -0.085023 -1.363208 9 1 0 -1.482062 -0.156034 -1.239473 10 1 0 -0.148326 -0.102090 -2.461649 11 6 0 0.121976 1.224032 0.760168 12 1 0 -0.520283 2.060640 1.139823 13 1 0 1.164399 1.418789 1.127273 14 6 0 0.121976 1.224032 -0.760168 15 1 0 1.164399 1.418789 -1.127273 16 1 0 -0.520283 2.060640 -1.139823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125227 0.000000 3 H 1.119916 1.809828 0.000000 4 C 1.487337 2.134587 2.161996 0.000000 5 H 2.228141 2.886328 2.422021 1.096434 0.000000 6 C 2.421952 2.806868 3.357374 1.340104 2.152815 7 H 3.456566 3.831485 4.298413 2.152815 2.561325 8 C 2.726415 2.832803 3.831079 2.421952 3.456566 9 H 2.832803 2.478946 3.934472 2.806868 3.831485 10 H 3.831079 3.934472 4.923299 3.357374 4.298413 11 C 1.521617 2.169620 2.174097 2.468563 3.352435 12 H 2.162775 2.418385 2.561831 3.424320 4.278658 13 H 2.158466 3.081624 2.411820 2.841753 3.487635 14 C 2.541729 2.911371 3.494534 2.851528 3.890103 15 H 3.287218 3.883981 4.112989 3.331199 4.235354 16 H 3.300433 3.391122 4.217387 3.844597 4.913841 6 7 8 9 10 6 C 0.000000 7 H 1.096434 0.000000 8 C 1.487337 2.228141 0.000000 9 H 2.134587 2.886328 1.125227 0.000000 10 H 2.161996 2.422021 1.119916 1.809828 0.000000 11 C 2.851528 3.890103 2.541729 2.911371 3.494534 12 H 3.844597 4.913841 3.300433 3.391122 4.217387 13 H 3.331199 4.235354 3.287218 3.883981 4.112989 14 C 2.468563 3.352435 1.521617 2.169620 2.174097 15 H 2.841753 3.487635 2.158466 3.081624 2.411820 16 H 3.424320 4.278658 2.162775 2.418385 2.561831 11 12 13 14 15 11 C 0.000000 12 H 1.120958 0.000000 13 H 1.122204 1.802854 0.000000 14 C 1.520337 2.173103 2.164950 0.000000 15 H 2.164950 2.896524 2.254546 1.122204 0.000000 16 H 2.173103 2.279645 2.896524 1.120958 1.802854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7323172 4.6779358 2.6979026 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7004861592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000116 0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000154 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) = -0.993460951582E-02 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=9.56D-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=2.52D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.39D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.79D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.61D-08 Max=3.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.84D-09 Max=3.34D-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 0.002024399 0.000099364 0.001565530 2 1 0.000346398 0.000001280 0.000571427 3 1 0.000510875 0.000034902 -0.000175924 4 6 -0.001208163 -0.000584586 0.000069051 5 1 -0.000353160 -0.000115065 -0.000100097 6 6 -0.001208163 -0.000584586 -0.000069051 7 1 -0.000353160 -0.000115065 0.000100097 8 6 0.002024399 0.000099364 -0.001565530 9 1 0.000346398 0.000001280 -0.000571427 10 1 0.000510875 0.000034902 0.000175924 11 6 -0.000936317 0.000418891 0.000032411 12 1 -0.000196641 -0.000107313 -0.000039657 13 1 -0.000187391 0.000252527 -0.000047587 14 6 -0.000936317 0.000418891 -0.000032411 15 1 -0.000187391 0.000252527 0.000047587 16 1 -0.000196641 -0.000107313 0.000039657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024399 RMS 0.000660142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000618 at pt 47 Maximum DWI gradient std dev = 0.041380993 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.97183 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353285 -0.084250 1.372131 2 1 0 -1.472229 -0.156826 1.277254 3 1 0 -0.108105 -0.099630 2.465225 4 6 0 0.260026 -1.242005 0.669827 5 1 0 0.686542 -2.049640 1.277129 6 6 0 0.260026 -1.242005 -0.669827 7 1 0 0.686542 -2.049640 -1.277129 8 6 0 -0.353285 -0.084250 -1.372131 9 1 0 -1.472229 -0.156826 -1.277254 10 1 0 -0.108105 -0.099630 -2.465225 11 6 0 0.116282 1.226522 0.759937 12 1 0 -0.536688 2.055971 1.137949 13 1 0 1.156355 1.437633 1.125204 14 6 0 0.116282 1.226522 -0.759937 15 1 0 1.156355 1.437633 -1.125204 16 1 0 -0.536688 2.055971 -1.137949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125302 0.000000 3 H 1.120358 1.809801 0.000000 4 C 1.486532 2.132437 2.159628 0.000000 5 H 2.225538 2.871068 2.417762 1.096816 0.000000 6 C 2.426137 2.823020 3.356947 1.339654 2.150541 7 H 3.458696 3.842903 4.294091 2.150541 2.554258 8 C 2.744263 2.876899 3.845212 2.426137 3.458696 9 H 2.876899 2.554508 3.983749 2.823020 3.842903 10 H 3.845212 3.983749 4.930450 3.356947 4.294091 11 C 1.520986 2.169017 2.171874 2.474350 3.365401 12 H 2.160792 2.406473 2.567481 3.424987 4.286222 13 H 2.157804 3.078128 2.399519 2.862034 3.522056 14 C 2.546435 2.930387 3.494381 2.856312 3.899753 15 H 3.291174 3.901738 4.105267 3.347537 4.260634 16 H 3.303739 3.406599 4.220564 3.844406 4.917818 6 7 8 9 10 6 C 0.000000 7 H 1.096816 0.000000 8 C 1.486532 2.225538 0.000000 9 H 2.132437 2.871068 1.125302 0.000000 10 H 2.159628 2.417762 1.120358 1.809801 0.000000 11 C 2.856312 3.899753 2.546435 2.930387 3.494381 12 H 3.844406 4.917818 3.303739 3.406599 4.220564 13 H 3.347537 4.260634 3.291174 3.901738 4.105267 14 C 2.474350 3.365401 1.520986 2.169017 2.171874 15 H 2.862034 3.522056 2.157804 3.078128 2.399519 16 H 3.424987 4.286222 2.160792 2.406473 2.567481 11 12 13 14 15 11 C 0.000000 12 H 1.121271 0.000000 13 H 1.122382 1.802470 0.000000 14 C 1.519874 2.171711 2.163349 0.000000 15 H 2.163349 2.893199 2.250408 1.122382 0.000000 16 H 2.171711 2.275899 2.893199 1.121271 1.802470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7198637 4.6759196 2.6794929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5961697997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000179 0.000072 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000160 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) = -0.103328486827E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=9.73D-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=2.50D-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=4.75D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.53D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.78D-09 Max=3.26D-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 0.001472847 0.000059915 0.001183516 2 1 0.000338164 0.000006162 0.000441929 3 1 0.000364651 0.000023838 -0.000209643 4 6 -0.000916570 -0.000380913 0.000079362 5 1 -0.000267713 -0.000056963 -0.000081370 6 6 -0.000916570 -0.000380913 -0.000079362 7 1 -0.000267713 -0.000056963 0.000081370 8 6 0.001472847 0.000059915 -0.001183516 9 1 0.000338164 0.000006162 -0.000441929 10 1 0.000364651 0.000023838 0.000209643 11 6 -0.000697757 0.000265186 0.000048907 12 1 -0.000133906 -0.000092931 -0.000031899 13 1 -0.000159716 0.000175705 -0.000040064 14 6 -0.000697757 0.000265186 -0.000048907 15 1 -0.000159716 0.000175705 0.000040064 16 1 -0.000133906 -0.000092931 0.000031899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472847 RMS 0.000490703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000577 at pt 47 Maximum DWI gradient std dev = 0.056990844 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 5.22121 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340683 -0.083508 1.381025 2 1 0 -1.461714 -0.157590 1.315910 3 1 0 -0.067550 -0.097294 2.467944 4 6 0 0.252681 -1.245101 0.669607 5 1 0 0.665158 -2.062928 1.273653 6 6 0 0.252681 -1.245101 -0.669607 7 1 0 0.665158 -2.062928 -1.273653 8 6 0 -0.340683 -0.083508 -1.381025 9 1 0 -1.461714 -0.157590 -1.315910 10 1 0 -0.067550 -0.097294 -2.467944 11 6 0 0.110571 1.228741 0.759733 12 1 0 -0.552764 2.051056 1.136130 13 1 0 1.148142 1.455872 1.123085 14 6 0 0.110571 1.228741 -0.759733 15 1 0 1.148142 1.455872 -1.123085 16 1 0 -0.552764 2.051056 -1.136130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125362 0.000000 3 H 1.120796 1.809561 0.000000 4 C 1.485765 2.130620 2.157319 0.000000 5 H 2.222915 2.855816 2.413899 1.097201 0.000000 6 C 2.430323 2.839737 3.356223 1.339213 2.148310 7 H 3.460801 3.854833 4.289537 2.148310 2.547306 8 C 2.762050 2.921585 3.858673 2.430323 3.460801 9 H 2.921585 2.631820 4.032974 2.839737 3.854833 10 H 3.858673 4.032974 4.935888 3.356223 4.289537 11 C 1.520404 2.168715 2.169811 2.479559 3.377390 12 H 2.159008 2.395126 2.573824 3.425061 4.292682 13 H 2.157040 3.074376 2.387232 2.881449 3.554982 14 C 2.551170 2.949963 3.493994 2.860612 3.908620 15 H 3.294974 3.919605 4.097038 3.363160 4.284808 16 H 3.307176 3.422983 4.223765 3.843707 4.920900 6 7 8 9 10 6 C 0.000000 7 H 1.097201 0.000000 8 C 1.485765 2.222915 0.000000 9 H 2.130620 2.855816 1.125362 0.000000 10 H 2.157319 2.413899 1.120796 1.809561 0.000000 11 C 2.860612 3.908620 2.551170 2.949963 3.493994 12 H 3.843707 4.920900 3.307176 3.422983 4.223765 13 H 3.363160 4.284808 3.294974 3.919605 4.097038 14 C 2.479559 3.377390 1.520404 2.168715 2.169811 15 H 2.881449 3.554982 2.157040 3.074376 2.387232 16 H 3.425061 4.292682 2.159008 2.395126 2.573824 11 12 13 14 15 11 C 0.000000 12 H 1.121557 0.000000 13 H 1.122572 1.802081 0.000000 14 C 1.519465 2.170371 2.161746 0.000000 15 H 2.161746 2.889875 2.246170 1.122572 0.000000 16 H 2.170371 2.272261 2.889875 1.121557 1.802081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7065186 4.6751006 2.6618781 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4952348046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000236 0.000069 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000161 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) = -0.106228138703E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=9.91D-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=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.34D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.70D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.44D-08 Max=3.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.72D-09 Max=3.17D-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 0.001007741 0.000028079 0.000856496 2 1 0.000329913 0.000010480 0.000322983 3 1 0.000236341 0.000014853 -0.000234912 4 6 -0.000663366 -0.000227349 0.000089387 5 1 -0.000197742 -0.000011215 -0.000066817 6 6 -0.000663366 -0.000227349 -0.000089387 7 1 -0.000197742 -0.000011215 0.000066817 8 6 0.001007741 0.000028079 -0.000856496 9 1 0.000329913 0.000010480 -0.000322983 10 1 0.000236341 0.000014853 0.000234912 11 6 -0.000495284 0.000150517 0.000061493 12 1 -0.000083073 -0.000078964 -0.000025297 13 1 -0.000134531 0.000113599 -0.000033115 14 6 -0.000495284 0.000150517 -0.000061493 15 1 -0.000134531 0.000113599 0.000033115 16 1 -0.000083073 -0.000078964 0.000025297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007741 RMS 0.000349732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081679955 at pt 48 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 5.47058 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328076 -0.082790 1.389820 2 1 0 -1.450420 -0.158305 1.355144 3 1 0 -0.026777 -0.095087 2.469733 4 6 0 0.245265 -1.247943 0.669392 5 1 0 0.643844 -2.075466 1.270253 6 6 0 0.245265 -1.247943 -0.669392 7 1 0 0.643844 -2.075466 -1.270253 8 6 0 -0.328076 -0.082790 -1.389820 9 1 0 -1.450420 -0.158305 -1.355144 10 1 0 -0.026777 -0.095087 -2.469733 11 6 0 0.104836 1.230734 0.759553 12 1 0 -0.568613 2.045887 1.134359 13 1 0 1.139732 1.473639 1.120942 14 6 0 0.104836 1.230734 -0.759553 15 1 0 1.139732 1.473639 -1.120942 16 1 0 -0.568613 2.045887 -1.134359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125415 0.000000 3 H 1.121224 1.809161 0.000000 4 C 1.485032 2.129064 2.155066 0.000000 5 H 2.220289 2.840538 2.410474 1.097585 0.000000 6 C 2.434472 2.856817 3.355173 1.338783 2.146131 7 H 3.462856 3.867060 4.284755 2.146131 2.540505 8 C 2.779640 2.966510 3.871315 2.434472 3.462856 9 H 2.966510 2.710288 4.081720 2.856817 3.867060 10 H 3.871315 4.081720 4.939465 3.355173 4.284755 11 C 1.519867 2.168635 2.167911 2.484289 3.388555 12 H 2.157402 2.384280 2.580810 3.424603 4.298148 13 H 2.156207 3.070339 2.375054 2.900169 3.586690 14 C 2.555888 2.969881 3.493338 2.864515 3.916836 15 H 3.298615 3.937402 4.088349 3.378221 4.308117 16 H 3.310680 3.440010 4.226917 3.842555 4.923186 6 7 8 9 10 6 C 0.000000 7 H 1.097585 0.000000 8 C 1.485032 2.220289 0.000000 9 H 2.129064 2.840538 1.125415 0.000000 10 H 2.155066 2.410474 1.121224 1.809161 0.000000 11 C 2.864515 3.916836 2.555888 2.969881 3.493338 12 H 3.842555 4.923186 3.310680 3.440010 4.226917 13 H 3.378221 4.308117 3.298615 3.937402 4.088349 14 C 2.484289 3.388555 1.519867 2.168635 2.167911 15 H 2.900169 3.586690 2.156207 3.070339 2.375054 16 H 3.424603 4.298148 2.157402 2.384280 2.580810 11 12 13 14 15 11 C 0.000000 12 H 1.121823 0.000000 13 H 1.122772 1.801691 0.000000 14 C 1.519107 2.169080 2.160157 0.000000 15 H 2.160157 2.886571 2.241885 1.122772 0.000000 16 H 2.169080 2.268717 2.886571 1.121823 1.801691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6926325 4.6752129 2.6450200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3978823992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000280 0.000067 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000162 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) = -0.108205971473E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=1.01D-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=2.07D-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=3.32D-06 Max=2.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.65D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.36D-08 Max=3.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.66D-09 Max=3.08D-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 0.000616578 0.000002712 0.000575521 2 1 0.000319819 0.000014215 0.000214359 3 1 0.000124394 0.000007594 -0.000252210 4 6 -0.000444537 -0.000114843 0.000098189 5 1 -0.000139671 0.000024336 -0.000054922 6 6 -0.000444537 -0.000114843 -0.000098189 7 1 -0.000139671 0.000024336 0.000054922 8 6 0.000616578 0.000002712 -0.000575521 9 1 0.000319819 0.000014215 -0.000214359 10 1 0.000124394 0.000007594 0.000252210 11 6 -0.000322282 0.000068888 0.000070921 12 1 -0.000041335 -0.000066584 -0.000020048 13 1 -0.000112967 0.000063682 -0.000026886 14 6 -0.000322282 0.000068888 -0.000070921 15 1 -0.000112967 0.000063682 0.000026886 16 1 -0.000041335 -0.000066584 0.000020048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616578 RMS 0.000234544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 37 Maximum DWI gradient std dev = 0.124085699 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 5.71997 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315422 -0.082091 1.398425 2 1 0 -1.438258 -0.158949 1.394625 3 1 0 0.014103 -0.093012 2.470510 4 6 0 0.237769 -1.250604 0.669183 5 1 0 0.622444 -2.087394 1.266959 6 6 0 0.237769 -1.250604 -0.669183 7 1 0 0.622444 -2.087394 -1.266959 8 6 0 -0.315422 -0.082091 -1.398425 9 1 0 -1.438258 -0.158949 -1.394625 10 1 0 0.014103 -0.093012 -2.470510 11 6 0 0.099069 1.232567 0.759395 12 1 0 -0.584366 2.040439 1.132627 13 1 0 1.131078 1.491118 1.118815 14 6 0 0.099069 1.232567 -0.759395 15 1 0 1.131078 1.491118 -1.118815 16 1 0 -0.584366 2.040439 -1.132627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125470 0.000000 3 H 1.121639 1.808653 0.000000 4 C 1.484331 2.127685 2.152865 0.000000 5 H 2.217683 2.825188 2.407525 1.097966 0.000000 6 C 2.438533 2.874036 3.353762 1.338365 2.144023 7 H 3.464838 3.879358 4.279756 2.144023 2.533917 8 C 2.796849 3.011278 3.882958 2.438533 3.464838 9 H 3.011278 2.789251 4.129524 2.874036 3.879358 10 H 3.882958 4.129524 4.941020 3.353762 4.279756 11 C 1.519370 2.168687 2.166170 2.488677 3.399071 12 H 2.155948 2.373832 2.588380 3.423690 4.302725 13 H 2.155349 3.065987 2.363087 2.918426 3.617514 14 C 2.560530 2.989898 3.492373 2.868137 3.924560 15 H 3.302096 3.954945 4.079259 3.392930 4.330863 16 H 3.314164 3.457375 4.229938 3.841014 4.924775 6 7 8 9 10 6 C 0.000000 7 H 1.097966 0.000000 8 C 1.484331 2.217683 0.000000 9 H 2.127685 2.825188 1.125470 0.000000 10 H 2.152865 2.407525 1.121639 1.808653 0.000000 11 C 2.868137 3.924560 2.560530 2.989898 3.492373 12 H 3.841014 4.924775 3.314164 3.457375 4.229938 13 H 3.392930 4.330863 3.302096 3.954945 4.079259 14 C 2.488677 3.399071 1.519370 2.168687 2.166170 15 H 2.918426 3.617514 2.155349 3.065987 2.363087 16 H 3.423690 4.302725 2.155948 2.373832 2.588380 11 12 13 14 15 11 C 0.000000 12 H 1.122071 0.000000 13 H 1.122975 1.801303 0.000000 14 C 1.518791 2.167830 2.158602 0.000000 15 H 2.158602 2.883313 2.237630 1.122975 0.000000 16 H 2.167830 2.265254 2.883313 1.122071 1.801303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6786400 4.6758896 2.6288763 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3042618861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000311 0.000066 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000164 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) = -0.109397462413E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.61D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.28D-08 Max=3.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.60D-09 Max=2.98D-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 0.000284916 -0.000017750 0.000338325 2 1 0.000306671 0.000017241 0.000116780 3 1 0.000027086 0.000001786 -0.000262054 4 6 -0.000254121 -0.000031212 0.000105929 5 1 -0.000090692 0.000052769 -0.000045502 6 6 -0.000254121 -0.000031212 -0.000105929 7 1 -0.000090692 0.000052769 0.000045502 8 6 0.000284916 -0.000017750 -0.000338325 9 1 0.000306671 0.000017241 -0.000116780 10 1 0.000027086 0.000001786 0.000262054 11 6 -0.000173132 0.000010259 0.000078030 12 1 -0.000006085 -0.000055781 -0.000015948 13 1 -0.000094643 0.000022688 -0.000021569 14 6 -0.000173132 0.000010259 -0.000078030 15 1 -0.000094643 0.000022688 0.000021569 16 1 -0.000006085 -0.000055781 0.000015948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338325 RMS 0.000146160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.209242789 at pt 94 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.96936 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302683 -0.081405 1.406769 2 1 0 -1.425170 -0.159504 1.434087 3 1 0 0.055012 -0.091069 2.470220 4 6 0 0.230189 -1.253139 0.668979 5 1 0 0.600836 -2.098811 1.263796 6 6 0 0.230189 -1.253139 -0.668979 7 1 0 0.600836 -2.098811 -1.263796 8 6 0 -0.302683 -0.081405 -1.406769 9 1 0 -1.425170 -0.159504 -1.434087 10 1 0 0.055012 -0.091069 -2.470220 11 6 0 0.093265 1.234286 0.759255 12 1 0 -0.600124 2.034686 1.130928 13 1 0 1.122133 1.508452 1.116734 14 6 0 0.093265 1.234286 -0.759255 15 1 0 1.122133 1.508452 -1.116734 16 1 0 -0.600124 2.034686 -1.130928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125532 0.000000 3 H 1.122037 1.808091 0.000000 4 C 1.483660 2.126415 2.150712 0.000000 5 H 2.215111 2.809735 2.405080 1.098339 0.000000 6 C 2.442467 2.891217 3.351965 1.337958 2.141999 7 H 3.466727 3.891553 4.274556 2.141999 2.527593 8 C 2.813538 3.055575 3.893467 2.442467 3.466727 9 H 3.055575 2.868173 4.176031 2.891217 3.891553 10 H 3.893467 4.176031 4.940440 3.351965 4.274556 11 C 1.518911 2.168799 2.164586 2.492826 3.409066 12 H 2.154623 2.363699 2.596487 3.422370 4.306479 13 H 2.154499 3.061297 2.351412 2.936398 3.647702 14 C 2.565049 3.009824 3.491066 2.871565 3.931908 15 H 3.305422 3.972092 4.069823 3.407451 4.353277 16 H 3.317562 3.474834 4.232766 3.839125 4.925730 6 7 8 9 10 6 C 0.000000 7 H 1.098339 0.000000 8 C 1.483660 2.215111 0.000000 9 H 2.126415 2.809735 1.125532 0.000000 10 H 2.150712 2.405080 1.122037 1.808091 0.000000 11 C 2.871565 3.931908 2.565049 3.009824 3.491066 12 H 3.839125 4.925730 3.317562 3.474834 4.232766 13 H 3.407451 4.353277 3.305422 3.972092 4.069823 14 C 2.492826 3.409066 1.518911 2.168799 2.164586 15 H 2.936398 3.647702 2.154499 3.061297 2.351412 16 H 3.422370 4.306479 2.154623 2.363699 2.596487 11 12 13 14 15 11 C 0.000000 12 H 1.122305 0.000000 13 H 1.123178 1.800915 0.000000 14 C 1.518510 2.166615 2.157098 0.000000 15 H 2.157098 2.880118 2.233468 1.123178 0.000000 16 H 2.166615 2.261856 2.880118 1.122305 1.800915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6768430 4.6648768 2.6134167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2144856803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\reactants_IRC_AM1.chk" B after Tr= 0.000330 0.000067 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000167 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) = -0.109915431982E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-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=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.27D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.56D-07 Max=3.58D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.19D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.54D-09 Max=2.88D-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 -0.000000012 -0.000034556 0.000142157 2 1 0.000290621 0.000019566 0.000030556 3 1 -0.000057593 -0.000002805 -0.000265719 4 6 -0.000086968 0.000033066 0.000112748 5 1 -0.000048424 0.000075989 -0.000038184 6 6 -0.000086968 0.000033066 -0.000112748 7 1 -0.000048424 0.000075989 0.000038184 8 6 -0.000000012 -0.000034556 -0.000142157 9 1 0.000290621 0.000019566 -0.000030556 10 1 -0.000057593 -0.000002805 0.000265719 11 6 -0.000043283 -0.000033208 0.000083468 12 1 0.000024445 -0.000046177 -0.000012739 13 1 -0.000078786 -0.000011874 -0.000017172 14 6 -0.000043283 -0.000033208 -0.000083468 15 1 -0.000078786 -0.000011874 0.000017172 16 1 0.000024445 -0.000046177 0.000012739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290621 RMS 0.000098221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000432 at pt 151 Maximum DWI gradient std dev = 0.444313311 at pt 357 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.21879 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000858 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 -0.12265 -6.21879 2 -0.12260 -5.96936 3 -0.12248 -5.71997 4 -0.12228 -5.47058 5 -0.12199 -5.22121 6 -0.12159 -4.97183 7 -0.12106 -4.72246 8 -0.12039 -4.47318 9 -0.11953 -4.22646 10 -0.11804 -3.98789 11 -0.11474 -3.73990 12 -0.10939 -3.49073 13 -0.10231 -3.24141 14 -0.09391 -2.99206 15 -0.08460 -2.74270 16 -0.07474 -2.49335 17 -0.06461 -2.24399 18 -0.05447 -1.99465 19 -0.04452 -1.74531 20 -0.03493 -1.49598 21 -0.02587 -1.24666 22 -0.01758 -0.99735 23 -0.01038 -0.74803 24 -0.00472 -0.49870 25 -0.00116 -0.24939 26 0.00000 0.00000 27 -0.00095 0.24931 28 -0.00327 0.49856 29 -0.00626 0.74781 30 -0.00941 0.99705 31 -0.01245 1.24631 32 -0.01525 1.49559 33 -0.01776 1.74490 34 -0.01995 1.99423 35 -0.02185 2.24358 36 -0.02347 2.49293 37 -0.02484 2.74228 38 -0.02599 2.99162 39 -0.02695 3.24093 40 -0.02777 3.49022 41 -0.02845 3.73948 42 -0.02903 3.98873 43 -0.02954 4.23799 44 -0.02998 4.48725 45 -0.03038 4.73653 46 -0.03074 4.98584 47 -0.03107 5.23515 48 -0.03138 5.48448 49 -0.03167 5.73382 50 -0.03194 5.98316 51 -0.03220 6.23251 52 -0.03245 6.48186 53 -0.03268 6.73121 54 -0.03291 6.98056 55 -0.03312 7.22991 56 -0.03333 7.47925 57 -0.03353 7.72859 58 -0.03372 7.97793 59 -0.03391 8.22726 60 -0.03409 8.47660 61 -0.03427 8.72593 62 -0.03444 8.97527 63 -0.03461 9.22462 64 -0.03478 9.47397 65 -0.03494 9.72332 66 -0.03509 9.97264 67 -0.03524 10.22195 68 -0.03539 10.47125 69 -0.03552 10.72055 70 -0.03565 10.96987 71 -0.03577 11.21919 72 -0.03589 11.46853 73 -0.03600 11.71787 74 -0.03610 11.96721 75 -0.03620 12.21655 76 -0.03630 12.46588 77 -0.03639 12.71521 78 -0.03647 12.96454 79 -0.03656 13.21386 80 -0.03663 13.46317 81 -0.03671 13.71248 82 -0.03677 13.96177 83 -0.03684 14.21105 84 -0.03689 14.46031 85 -0.03695 14.70953 86 -0.03699 14.95867 87 -0.03703 15.20767 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302683 -0.081405 1.406769 2 1 0 -1.425170 -0.159504 1.434087 3 1 0 0.055012 -0.091069 2.470220 4 6 0 0.230189 -1.253139 0.668979 5 1 0 0.600836 -2.098811 1.263796 6 6 0 0.230189 -1.253139 -0.668979 7 1 0 0.600836 -2.098811 -1.263796 8 6 0 -0.302683 -0.081405 -1.406769 9 1 0 -1.425170 -0.159504 -1.434087 10 1 0 0.055012 -0.091069 -2.470220 11 6 0 0.093265 1.234286 0.759255 12 1 0 -0.600124 2.034686 1.130928 13 1 0 1.122133 1.508452 1.116734 14 6 0 0.093265 1.234286 -0.759255 15 1 0 1.122133 1.508452 -1.116734 16 1 0 -0.600124 2.034686 -1.130928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125532 0.000000 3 H 1.122037 1.808091 0.000000 4 C 1.483660 2.126415 2.150712 0.000000 5 H 2.215111 2.809735 2.405080 1.098339 0.000000 6 C 2.442467 2.891217 3.351965 1.337958 2.141999 7 H 3.466727 3.891553 4.274556 2.141999 2.527593 8 C 2.813538 3.055575 3.893467 2.442467 3.466727 9 H 3.055575 2.868173 4.176031 2.891217 3.891553 10 H 3.893467 4.176031 4.940440 3.351965 4.274556 11 C 1.518911 2.168799 2.164586 2.492826 3.409066 12 H 2.154623 2.363699 2.596487 3.422370 4.306479 13 H 2.154499 3.061297 2.351412 2.936398 3.647702 14 C 2.565049 3.009824 3.491066 2.871565 3.931908 15 H 3.305422 3.972092 4.069823 3.407451 4.353277 16 H 3.317562 3.474834 4.232766 3.839125 4.925730 6 7 8 9 10 6 C 0.000000 7 H 1.098339 0.000000 8 C 1.483660 2.215111 0.000000 9 H 2.126415 2.809735 1.125532 0.000000 10 H 2.150712 2.405080 1.122037 1.808091 0.000000 11 C 2.871565 3.931908 2.565049 3.009824 3.491066 12 H 3.839125 4.925730 3.317562 3.474834 4.232766 13 H 3.407451 4.353277 3.305422 3.972092 4.069823 14 C 2.492826 3.409066 1.518911 2.168799 2.164586 15 H 2.936398 3.647702 2.154499 3.061297 2.351412 16 H 3.422370 4.306479 2.154623 2.363699 2.596487 11 12 13 14 15 11 C 0.000000 12 H 1.122305 0.000000 13 H 1.123178 1.800915 0.000000 14 C 1.518510 2.166615 2.157098 0.000000 15 H 2.157098 2.880118 2.233468 1.123178 0.000000 16 H 2.166615 2.261856 2.880118 1.122305 1.800915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6768430 4.6648768 2.6134167 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42145 -1.15781 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64911 -0.62438 -0.60059 -0.53204 -0.50181 Alpha occ. eigenvalues -- -0.50071 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18473 0.18956 0.19431 0.19503 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129438 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.913163 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.917460 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167293 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875935 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167293 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875935 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913163 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917460 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149959 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924554 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.922197 0.000000 0.000000 0.000000 14 C 0.000000 4.149959 0.000000 0.000000 15 H 0.000000 0.000000 0.922197 0.000000 16 H 0.000000 0.000000 0.000000 0.924554 Mulliken charges: 1 1 C -0.129438 2 H 0.086837 3 H 0.082540 4 C -0.167293 5 H 0.124065 6 C -0.167293 7 H 0.124065 8 C -0.129438 9 H 0.086837 10 H 0.082540 11 C -0.149959 12 H 0.075446 13 H 0.077803 14 C -0.149959 15 H 0.077803 16 H 0.075446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039939 4 C -0.043228 6 C -0.043228 8 C 0.039939 11 C 0.003289 14 C 0.003289 APT charges: 1 1 C -0.129438 2 H 0.086837 3 H 0.082540 4 C -0.167293 5 H 0.124065 6 C -0.167293 7 H 0.124065 8 C -0.129438 9 H 0.086837 10 H 0.082540 11 C -0.149959 12 H 0.075446 13 H 0.077803 14 C -0.149959 15 H 0.077803 16 H 0.075446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039939 4 C -0.043228 6 C -0.043228 8 C 0.039939 11 C 0.003289 14 C 0.003289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1304 Y= 0.2057 Z= 0.0000 Tot= 0.2436 N-N= 1.452144856803D+02 E-N=-2.460026798240D+02 KE=-2.164045502858D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 24.522 -2.874 27.029 0.000 0.000 43.766 This type of calculation cannot be archived. THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 4 minutes 52.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 16:07:45 2015.