Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2988. 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 09-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.ch k Default route: MaxDisk=10GB --------------------------------------------------- # irc=(maxpoints=100,calcall) am1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=2,140=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=100,44=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=2,135=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=100,44=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; ---------------- DielsAlderTS_OPT ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25509 -0.69874 -0.28665 H -1.84309 -1.22268 -1.05723 C -1.25509 0.69874 -0.28665 H -1.84309 1.22268 -1.05723 C -0.38372 -1.41426 0.51228 H -0.08939 -1.04733 1.50748 H -0.27224 -2.4982 0.37023 C -0.38372 1.41426 0.51228 H -0.27224 2.4982 0.37023 H -0.08939 1.04733 1.50748 C 1.45601 -0.69146 -0.25208 H 2.0008 -1.24142 0.52973 H 1.30073 -1.24142 -1.19156 C 1.45601 0.69146 -0.25208 H 1.30073 1.24143 -1.19156 H 2.0008 1.24142 0.52973 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255087 -0.698740 -0.286648 2 1 0 -1.843089 -1.222684 -1.057227 3 6 0 -1.255088 0.698738 -0.286648 4 1 0 -1.843090 1.222682 -1.057228 5 6 0 -0.383719 -1.414257 0.512285 6 1 0 -0.089389 -1.047333 1.507484 7 1 0 -0.272236 -2.498205 0.370230 8 6 0 -0.383721 1.414257 0.512284 9 1 0 -0.272238 2.498205 0.370228 10 1 0 -0.089390 1.047334 1.507484 11 6 0 1.456006 -0.691456 -0.252080 12 1 0 2.000799 -1.241417 0.529727 13 1 0 1.300725 -1.241424 -1.191561 14 6 0 1.456006 0.691457 -0.252079 15 1 0 1.300726 1.241427 -1.191558 16 1 0 2.000799 1.241416 0.529730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152069 2.445366 1.101842 0.000000 5 C 1.381861 2.151703 2.421224 3.398025 0.000000 6 H 2.167782 3.111905 2.761617 3.847880 1.100766 7 H 2.153035 2.476321 3.408509 4.283715 1.098886 8 C 2.421224 3.398026 1.381861 2.151703 2.828514 9 H 3.408509 4.283715 2.153035 2.476321 3.916627 10 H 2.761617 3.847880 2.167782 3.111905 2.671419 11 C 2.711323 3.437221 3.046943 3.898233 2.119264 12 H 3.400259 4.158635 3.877044 4.833807 2.390838 13 H 2.765059 3.146739 3.333958 3.996678 2.402148 14 C 3.046944 3.898234 2.711323 3.437222 2.898771 15 H 3.333960 3.996681 2.765060 3.146740 3.576743 16 H 3.877044 4.833807 3.400260 4.158637 3.569150 6 7 8 9 10 6 H 0.000000 7 H 1.852514 0.000000 8 C 2.671419 3.916627 0.000000 9 H 3.727951 4.996409 1.098886 0.000000 10 H 2.094666 3.727951 1.100766 1.852514 0.000000 11 C 2.368746 2.576514 2.898771 3.680765 2.916797 12 H 2.315721 2.602237 3.569152 4.379145 3.250120 13 H 3.042192 2.548116 3.576742 4.347208 3.802062 14 C 2.916796 3.680765 2.119265 2.576515 2.368746 15 H 3.802061 4.347210 2.402147 2.548114 3.042191 16 H 3.250117 4.379143 2.390839 2.602240 2.315720 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099636 1.858208 0.000000 14 C 1.382914 2.155000 2.154708 0.000000 15 H 2.154708 3.101200 2.482851 1.099636 0.000000 16 H 2.155000 2.482834 3.101200 1.100218 1.858208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764079 3.8583180 2.4541256 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994660905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.111654644890 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-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=5.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.65D-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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212139 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895379 Mulliken charges: 1 1 C -0.165122 2 H 0.121460 3 C -0.165122 4 H 0.121460 5 C -0.169138 6 H 0.109929 7 H 0.102384 8 C -0.169138 9 H 0.102384 10 H 0.109929 11 C -0.212139 12 H 0.104621 13 H 0.108004 14 C -0.212139 15 H 0.108004 16 H 0.104621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043662 5 C 0.043175 8 C 0.043175 11 C 0.000487 14 C 0.000487 APT charges: 1 1 C -0.165122 2 H 0.121460 3 C -0.165122 4 H 0.121460 5 C -0.169138 6 H 0.109929 7 H 0.102384 8 C -0.169138 9 H 0.102384 10 H 0.109929 11 C -0.212139 12 H 0.104621 13 H 0.108004 14 C -0.212139 15 H 0.108004 16 H 0.104621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043662 5 C 0.043175 8 C 0.043175 11 C 0.000487 14 C 0.000487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994660905D+02 E-N=-2.403666151163D+02 KE=-2.140086945779D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000039 0.000000171 0.000000072 2 1 0.000000035 0.000000036 0.000000061 3 6 0.000000045 -0.000000168 0.000000074 4 1 0.000000039 -0.000000037 0.000000064 5 6 -0.000000061 0.000000066 -0.000000121 6 1 -0.000000019 -0.000000032 -0.000000056 7 1 -0.000000038 0.000000064 0.000000002 8 6 -0.000000029 -0.000000065 -0.000000109 9 1 -0.000000038 -0.000000065 0.000000013 10 1 -0.000000030 0.000000031 -0.000000058 11 6 0.000000034 -0.000000084 0.000000059 12 1 0.000000004 0.000000017 -0.000000056 13 1 0.000000010 0.000000017 0.000000056 14 6 0.000000027 0.000000101 0.000000011 15 1 0.000000016 -0.000000027 0.000000043 16 1 -0.000000036 -0.000000026 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000171 RMS 0.000000062 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 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226883 -0.703688 -0.280654 2 1 0 -1.810445 -1.220005 -1.060075 3 6 0 -1.226883 0.703687 -0.280654 4 1 0 -1.810446 1.220002 -1.060076 5 6 0 -0.373674 -1.418863 0.520408 6 1 0 -0.048817 -1.043185 1.502914 7 1 0 -0.249755 -2.500938 0.376709 8 6 0 -0.373675 1.418863 0.520407 9 1 0 -0.249757 2.500938 0.376707 10 1 0 -0.048819 1.043186 1.502914 11 6 0 1.497884 -0.684562 -0.254428 12 1 0 2.015993 -1.244743 0.538367 13 1 0 1.315546 -1.244627 -1.183193 14 6 0 1.497884 0.684563 -0.254427 15 1 0 1.315547 1.244630 -1.183191 16 1 0 2.015993 1.244742 0.538370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102100 0.000000 3 C 1.407376 2.156068 0.000000 4 H 2.156068 2.440007 1.102100 0.000000 5 C 1.371547 2.145177 2.423817 3.394975 0.000000 6 H 2.164304 3.115046 2.760529 3.846332 1.100902 7 H 2.148723 2.478082 3.414166 4.283165 1.098586 8 C 2.423817 3.394975 1.371547 2.145176 2.837727 9 H 3.414166 4.283165 2.148723 2.478082 3.924391 10 H 2.760529 3.846332 2.164304 3.115046 2.670681 11 C 2.724960 3.446854 3.058150 3.901471 2.154599 12 H 3.388182 4.146957 3.870843 4.824067 2.396069 13 H 2.751570 3.128511 3.327830 3.982635 2.405427 14 C 3.058150 3.901472 2.724961 3.446855 2.920188 15 H 3.327832 3.982638 2.751571 3.128513 3.584677 16 H 3.870843 4.824068 3.388183 4.146960 3.578495 6 7 8 9 10 6 H 0.000000 7 H 1.853040 0.000000 8 C 2.670681 3.924391 0.000000 9 H 3.724181 5.001876 1.098586 0.000000 10 H 2.086371 3.724181 1.100902 1.853040 0.000000 11 C 2.368363 2.598422 2.920188 3.687816 2.909579 12 H 2.287885 2.595722 3.578496 4.380626 3.229306 13 H 3.019477 2.542003 3.584676 4.348876 3.782955 14 C 2.909578 3.687816 2.154599 2.598422 2.368363 15 H 3.782955 4.348878 2.405426 2.542001 3.019475 16 H 3.229303 4.380624 2.396070 2.595724 2.287884 11 12 13 14 15 11 C 0.000000 12 H 1.100347 0.000000 13 H 1.099784 1.858601 0.000000 14 C 1.369125 2.149228 2.148867 0.000000 15 H 2.148867 3.106665 2.489257 1.099784 0.000000 16 H 2.149228 2.489486 3.106665 1.100347 1.858601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623151 3.8229457 2.4375275 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0958890543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.049829 0.000000 0.007122 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110703187492 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.61D-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 0.000560034 -0.002703595 0.000891368 2 1 0.000319960 0.000177722 -0.000313019 3 6 0.000560034 0.002703598 0.000891361 4 1 0.000319964 -0.000177724 -0.000313017 5 6 -0.010464162 -0.003563344 0.003651301 6 1 0.000616768 0.000078858 -0.000732256 7 1 -0.000347892 -0.000172460 0.000214884 8 6 -0.010464132 0.003563337 0.003651300 9 1 -0.000347890 0.000172460 0.000214893 10 1 0.000616759 -0.000078860 -0.000732259 11 6 0.010508747 0.002887329 -0.004197533 12 1 -0.000642712 -0.000031300 0.000062911 13 1 -0.000550738 -0.000021256 0.000422363 14 6 0.010508737 -0.002887301 -0.004197565 15 1 -0.000550734 0.000021246 0.000422354 16 1 -0.000642745 0.000031289 0.000062913 ------------------------------------------------------------------- Cartesian Forces: Max 0.010508747 RMS 0.003431393 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 = 0.000017074 at pt 1 Maximum DWI gradient std dev = 0.027742383 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225826 -0.708031 -0.279063 2 1 0 -1.805368 -1.217323 -1.066242 3 6 0 -1.225827 0.708029 -0.279064 4 1 0 -1.805369 1.217321 -1.066243 5 6 0 -0.390090 -1.424301 0.525464 6 1 0 -0.036552 -1.040371 1.494371 7 1 0 -0.256965 -2.504830 0.380812 8 6 0 -0.390092 1.424301 0.525463 9 1 0 -0.256967 2.504830 0.380810 10 1 0 -0.036554 1.040373 1.494371 11 6 0 1.514004 -0.679244 -0.260834 12 1 0 2.006909 -1.247433 0.541877 13 1 0 1.305446 -1.247167 -1.178964 14 6 0 1.514004 0.679244 -0.260832 15 1 0 1.305447 1.247170 -1.178961 16 1 0 2.006908 1.247432 0.541880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102225 0.000000 3 C 1.416060 2.159282 0.000000 4 H 2.159282 2.434643 1.102225 0.000000 5 C 1.363364 2.139949 2.427458 3.393333 0.000000 6 H 2.160993 3.117172 2.759774 3.844819 1.100533 7 H 2.145370 2.479757 3.420028 4.283215 1.098266 8 C 2.427458 3.393333 1.363364 2.139949 2.848602 9 H 3.420028 4.283215 2.145370 2.479757 3.934046 10 H 2.759774 3.844819 2.160993 3.117172 2.671776 11 C 2.740042 3.457809 3.071079 3.906901 2.190650 12 H 3.378679 4.137682 3.866310 4.816069 2.403572 13 H 2.740041 3.112999 3.322642 3.970337 2.410662 14 C 3.071080 3.906902 2.740042 3.457810 2.944272 15 H 3.322644 3.970340 2.740042 3.113000 3.593976 16 H 3.866310 4.816070 3.378680 4.137684 3.589433 6 7 8 9 10 6 H 0.000000 7 H 1.852899 0.000000 8 C 2.671775 3.934046 0.000000 9 H 3.722506 5.009660 1.098266 0.000000 10 H 2.080744 3.722507 1.100533 1.852899 0.000000 11 C 2.369680 2.623129 2.944273 3.699510 2.905521 12 H 2.264035 2.594632 3.589435 4.385266 3.212015 13 H 2.998407 2.540816 3.593975 4.353333 3.765703 14 C 2.905519 3.699509 2.190651 2.623129 2.369680 15 H 3.765702 4.353335 2.410661 2.540814 2.998405 16 H 3.212011 4.385263 2.403573 2.594634 2.264034 11 12 13 14 15 11 C 0.000000 12 H 1.100063 0.000000 13 H 1.099544 1.858317 0.000000 14 C 1.358488 2.144617 2.144183 0.000000 15 H 2.144183 3.110687 2.494336 1.099544 0.000000 16 H 2.144617 2.494865 3.110687 1.100063 1.858317 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3435641 3.7829248 2.4180777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9500113878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000368 0.000000 -0.000120 Rot= 1.000000 0.000000 0.000035 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) = 0.108373063646 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.61D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.43D-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 0.000567679 -0.003600603 0.001173733 2 1 0.000427798 0.000256178 -0.000492713 3 6 0.000567680 0.003600609 0.001173726 4 1 0.000427800 -0.000256177 -0.000492714 5 6 -0.016277807 -0.005894339 0.005810135 6 1 0.000875513 0.000107002 -0.000908943 7 1 -0.000743660 -0.000370405 0.000420395 8 6 -0.016277798 0.005894323 0.005810124 9 1 -0.000743660 0.000370404 0.000420397 10 1 0.000875515 -0.000107005 -0.000908941 11 6 0.016616697 0.003985984 -0.006611247 12 1 -0.000736827 -0.000118957 0.000127047 13 1 -0.000729387 -0.000094895 0.000481605 14 6 0.016616676 -0.003985970 -0.006611247 15 1 -0.000729394 0.000094894 0.000481603 16 1 -0.000736827 0.000118956 0.000127040 ------------------------------------------------------------------- Cartesian Forces: Max 0.016616697 RMS 0.005354715 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 = 0.000017172 at pt 67 Maximum DWI gradient std dev = 0.020521591 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.49875 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225279 -0.711617 -0.277875 2 1 0 -1.800898 -1.214562 -1.072179 3 6 0 -1.225280 0.711616 -0.277875 4 1 0 -1.800899 1.214560 -1.072180 5 6 0 -0.406396 -1.430236 0.531057 6 1 0 -0.026204 -1.038718 1.486383 7 1 0 -0.267154 -2.509702 0.386257 8 6 0 -0.406397 1.430236 0.531056 9 1 0 -0.267156 2.509702 0.386255 10 1 0 -0.026206 1.038719 1.486382 11 6 0 1.530610 -0.675126 -0.267405 12 1 0 2.000262 -1.249796 0.544244 13 1 0 1.297368 -1.249352 -1.175363 14 6 0 1.530610 0.675126 -0.267403 15 1 0 1.297369 1.249355 -1.175361 16 1 0 2.000261 1.249795 0.544247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102365 0.000000 3 C 1.423233 2.161577 0.000000 4 H 2.161577 2.429122 1.102365 0.000000 5 C 1.356965 2.135770 2.431557 3.392632 0.000000 6 H 2.158096 3.118765 2.759358 3.843571 1.100218 7 H 2.142938 2.481288 3.425779 4.283636 1.097999 8 C 2.431557 3.392632 1.356965 2.135770 2.860472 9 H 3.425779 4.283636 2.142938 2.481288 3.945056 10 H 2.759358 3.843572 2.158096 3.118765 2.674496 11 C 2.756151 3.469524 3.085140 3.913761 2.227044 12 H 3.371888 4.130724 3.863565 4.809854 2.413448 13 H 2.731006 3.100179 3.318830 3.959895 2.418140 14 C 3.085141 3.913762 2.756152 3.469525 2.970199 15 H 3.318832 3.959898 2.731008 3.100181 3.604842 16 H 3.863565 4.809854 3.371889 4.130725 3.602047 6 7 8 9 10 6 H 0.000000 7 H 1.852600 0.000000 8 C 2.674496 3.945056 0.000000 9 H 3.722851 5.019404 1.097999 0.000000 10 H 2.077437 3.722851 1.100218 1.852600 0.000000 11 C 2.373108 2.650453 2.970200 3.715153 2.904601 12 H 2.244714 2.598749 3.602049 4.393173 3.198671 13 H 2.980118 2.544577 3.604841 4.360834 3.751267 14 C 2.904600 3.715153 2.227044 2.650453 2.373107 15 H 3.751267 4.360836 2.418139 2.544575 2.980117 16 H 3.198667 4.393171 2.413449 2.598751 2.244714 11 12 13 14 15 11 C 0.000000 12 H 1.099815 0.000000 13 H 1.099330 1.857716 0.000000 14 C 1.350252 2.141185 2.140656 0.000000 15 H 2.140657 3.113977 2.498706 1.099330 0.000000 16 H 2.141185 2.499592 3.113977 1.099815 1.857716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218530 3.7393386 2.3966802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7682184561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000411 0.000000 -0.000106 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105387059751 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=5.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.56D-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=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-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 0.000158833 -0.003357543 0.000963770 2 1 0.000405463 0.000283905 -0.000531718 3 6 0.000158834 0.003357548 0.000963765 4 1 0.000405465 -0.000283905 -0.000531719 5 6 -0.018317065 -0.007117540 0.006977153 6 1 0.000797353 0.000018319 -0.000885204 7 1 -0.001161457 -0.000527376 0.000613116 8 6 -0.018317056 0.007117524 0.006977139 9 1 -0.001161457 0.000527375 0.000613117 10 1 0.000797354 -0.000018322 -0.000885204 11 6 0.019251016 0.003394298 -0.007618468 12 1 -0.000528450 -0.000133603 0.000060605 13 1 -0.000605690 -0.000102457 0.000420757 14 6 0.019251001 -0.003394283 -0.007618469 15 1 -0.000605698 0.000102455 0.000420759 16 1 -0.000528446 0.000133604 0.000060602 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251016 RMS 0.006096621 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 = 0.000012535 at pt 45 Maximum DWI gradient std dev = 0.012451570 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.74809 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225205 -0.714482 -0.277044 2 1 0 -1.797224 -1.211789 -1.077694 3 6 0 -1.225205 0.714481 -0.277044 4 1 0 -1.797225 1.211787 -1.077695 5 6 0 -0.422502 -1.436538 0.537056 6 1 0 -0.018230 -1.038457 1.479360 7 1 0 -0.280954 -2.515617 0.393252 8 6 0 -0.422503 1.436538 0.537055 9 1 0 -0.280956 2.515617 0.393251 10 1 0 -0.018232 1.038458 1.479360 11 6 0 1.547576 -0.672142 -0.274079 12 1 0 1.996752 -1.251809 0.545240 13 1 0 1.291901 -1.251157 -1.172664 14 6 0 1.547577 0.672143 -0.274078 15 1 0 1.291902 1.251160 -1.172662 16 1 0 1.996751 1.251808 0.545242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102525 0.000000 3 C 1.428964 2.163045 0.000000 4 H 2.163045 2.423576 1.102525 0.000000 5 C 1.352203 2.132555 2.435975 3.392773 0.000000 6 H 2.155621 3.119838 2.759445 3.842779 1.099928 7 H 2.141259 2.482484 3.431391 4.284426 1.097782 8 C 2.435975 3.392773 1.352203 2.132555 2.873077 9 H 3.431391 4.284426 2.141259 2.482484 3.957303 10 H 2.759445 3.842779 2.155621 3.119838 2.678988 11 C 2.773106 3.482055 3.100169 3.922076 2.263504 12 H 3.368363 4.126714 3.863088 4.805984 2.426310 13 H 2.725065 3.090836 3.316880 3.951938 2.428310 14 C 3.100170 3.922077 2.773106 3.482056 2.997613 15 H 3.316882 3.951941 2.725066 3.090837 3.617463 16 H 3.863088 4.805984 3.368364 4.126716 3.616636 6 7 8 9 10 6 H 0.000000 7 H 1.852203 0.000000 8 C 2.678988 3.957303 0.000000 9 H 3.725600 5.031234 1.097782 0.000000 10 H 2.076914 3.725601 1.099928 1.852203 0.000000 11 C 2.379178 2.680905 2.997613 3.735059 2.907311 12 H 2.231200 2.609263 3.616638 4.405059 3.190307 13 H 2.965623 2.554374 3.617462 4.372020 3.740591 14 C 2.907309 3.735059 2.263504 2.680906 2.379177 15 H 3.740590 4.372021 2.428309 2.554372 2.965622 16 H 3.190304 4.405057 2.426311 2.609266 2.231199 11 12 13 14 15 11 C 0.000000 12 H 1.099570 0.000000 13 H 1.099129 1.856881 0.000000 14 C 1.344285 2.138838 2.138203 0.000000 15 H 2.138203 3.116545 2.502317 1.099129 0.000000 16 H 2.138838 2.503616 3.116545 1.099570 1.856881 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2976761 3.6925567 2.3735613 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5504895762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000453 0.000000 -0.000079 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102233959529 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=5.36D-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 -0.000277575 -0.002662295 0.000657643 2 1 0.000319516 0.000277296 -0.000486219 3 6 -0.000277573 0.002662297 0.000657636 4 1 0.000319518 -0.000277296 -0.000486219 5 6 -0.018079333 -0.007370636 0.007237572 6 1 0.000571635 -0.000108427 -0.000742682 7 1 -0.001519798 -0.000625057 0.000760760 8 6 -0.018079327 0.007370621 0.007237559 9 1 -0.001519799 0.000625056 0.000760761 10 1 0.000571637 0.000108425 -0.000742683 11 6 0.019520284 0.002373855 -0.007676759 12 1 -0.000192432 -0.000120072 -0.000049484 13 1 -0.000342293 -0.000084099 0.000299178 14 6 0.019520271 -0.002373841 -0.007676755 15 1 -0.000342301 0.000084098 0.000299180 16 1 -0.000192427 0.000120073 -0.000049487 ------------------------------------------------------------------- Cartesian Forces: Max 0.019520284 RMS 0.006095181 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= -0.0027856925 Current lowest Hessian eigenvalue = 0.0001581078 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007658 at pt 34 Maximum DWI gradient std dev = 0.009334930 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99742 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225512 -0.716722 -0.276475 2 1 0 -1.794449 -1.209057 -1.082623 3 6 0 -1.225513 0.716721 -0.276476 4 1 0 -1.794449 1.209055 -1.082624 5 6 0 -0.438343 -1.443003 0.543266 6 1 0 -0.012692 -1.039642 1.473521 7 1 0 -0.298579 -2.522460 0.401796 8 6 0 -0.438344 1.443003 0.543265 9 1 0 -0.298582 2.522460 0.401795 10 1 0 -0.012693 1.039643 1.473521 11 6 0 1.564734 -0.670060 -0.280777 12 1 0 1.996635 -1.253486 0.544824 13 1 0 1.289310 -1.252602 -1.170984 14 6 0 1.564734 0.670061 -0.280776 15 1 0 1.289311 1.252604 -1.170982 16 1 0 1.996635 1.253485 0.544827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102704 0.000000 3 C 1.433443 2.163835 0.000000 4 H 2.163835 2.418113 1.102704 0.000000 5 C 1.348738 2.130086 2.440496 3.393517 0.000000 6 H 2.153532 3.120454 2.760115 3.842548 1.099661 7 H 2.140081 2.483173 3.436794 4.285480 1.097622 8 C 2.440496 3.393517 1.348738 2.130086 2.886006 9 H 3.436794 4.285480 2.140081 2.483173 3.970446 10 H 2.760116 3.842548 2.153532 3.120454 2.685160 11 C 2.790640 3.495366 3.115872 3.931685 2.299740 12 H 3.368216 4.125879 3.865034 4.804687 2.442342 13 H 2.722434 3.085332 3.317034 3.946788 2.441248 14 C 3.115872 3.931686 2.790641 3.495367 3.025954 15 H 3.317036 3.946791 2.722435 3.085333 3.631767 16 H 3.865034 4.804687 3.368218 4.125881 3.633203 6 7 8 9 10 6 H 0.000000 7 H 1.851776 0.000000 8 C 2.685160 3.970446 0.000000 9 H 3.730804 5.044920 1.097622 0.000000 10 H 2.079286 3.730805 1.099661 1.851776 0.000000 11 C 2.387975 2.714632 3.025954 3.758993 2.913575 12 H 2.223871 2.626549 3.633205 4.421113 3.187212 13 H 2.955329 2.570520 3.631766 4.387041 3.734034 14 C 2.913574 3.758993 2.299740 2.714633 2.387975 15 H 3.734033 4.387042 2.441247 2.570518 2.955328 16 H 3.187208 4.421111 2.442343 2.626552 2.223870 11 12 13 14 15 11 C 0.000000 12 H 1.099337 0.000000 13 H 1.098946 1.855885 0.000000 14 C 1.340120 2.137331 2.136577 0.000000 15 H 2.136577 3.118459 2.505206 1.098946 0.000000 16 H 2.137331 2.506971 3.118459 1.099337 1.855885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720452 3.6433909 2.3491956 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3026523002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000489 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991889124559E-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=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586891 -0.001937989 0.000421776 2 1 0.000212917 0.000251086 -0.000398258 3 6 -0.000586889 0.001937991 0.000421771 4 1 0.000212919 -0.000251086 -0.000398258 5 6 -0.016681263 -0.006959114 0.006858801 6 1 0.000330039 -0.000223509 -0.000564179 7 1 -0.001768260 -0.000655610 0.000846904 8 6 -0.016681259 0.006959101 0.006858790 9 1 -0.001768261 0.000655610 0.000846904 10 1 0.000330041 0.000223507 -0.000564180 11 6 0.018418014 0.001498726 -0.007181158 12 1 0.000137794 -0.000097190 -0.000152326 13 1 -0.000062347 -0.000059540 0.000168447 14 6 0.018418002 -0.001498712 -0.007181153 15 1 -0.000062354 0.000059539 0.000168449 16 1 0.000137799 0.000097191 -0.000152329 ------------------------------------------------------------------- Cartesian Forces: Max 0.018418014 RMS 0.005686821 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 = 0.000004243 at pt 34 Maximum DWI gradient std dev = 0.007200480 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24677 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226116 -0.718452 -0.276074 2 1 0 -1.792649 -1.206416 -1.086824 3 6 0 -1.226117 0.718451 -0.276074 4 1 0 -1.792650 1.206414 -1.086825 5 6 0 -0.453882 -1.449443 0.549508 6 1 0 -0.009353 -1.042195 1.468884 7 1 0 -0.319910 -2.530006 0.411735 8 6 0 -0.453883 1.449443 0.549507 9 1 0 -0.319912 2.530006 0.411734 10 1 0 -0.009354 1.042196 1.468884 11 6 0 1.581946 -0.668624 -0.287424 12 1 0 1.999835 -1.254855 0.543101 13 1 0 1.289577 -1.253724 -1.170324 14 6 0 1.581946 0.668625 -0.287423 15 1 0 1.289577 1.253726 -1.170321 16 1 0 1.999835 1.254854 0.543104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102899 0.000000 3 C 1.436902 2.164113 0.000000 4 H 2.164113 2.412830 1.102899 0.000000 5 C 1.346209 2.128131 2.444933 3.394623 0.000000 6 H 2.151790 3.120698 2.761388 3.842921 1.099413 7 H 2.139164 2.483250 3.441913 4.286663 1.097518 8 C 2.444933 3.394623 1.346209 2.128131 2.898886 9 H 3.441913 4.286663 2.139164 2.483250 3.984087 10 H 2.761388 3.842921 2.151790 3.120698 2.692790 11 C 2.808527 3.509438 3.131984 3.942424 2.335536 12 H 3.371282 4.128188 3.869335 4.805980 2.461429 13 H 2.723033 3.083719 3.319317 3.944537 2.456782 14 C 3.131984 3.942425 2.808528 3.509439 3.054711 15 H 3.319319 3.944539 2.723034 3.083721 3.647546 16 H 3.869334 4.805981 3.371283 4.128190 3.651574 6 7 8 9 10 6 H 0.000000 7 H 1.851376 0.000000 8 C 2.692790 3.984087 0.000000 9 H 3.738266 5.060013 1.097518 0.000000 10 H 2.084390 3.738266 1.099413 1.851376 0.000000 11 C 2.399251 2.751477 3.054712 3.786439 2.922971 12 H 2.222417 2.650375 3.651576 4.441133 3.189100 13 H 2.949132 2.592731 3.647545 4.405675 3.731472 14 C 2.922969 3.786439 2.335537 2.751477 2.399251 15 H 3.731471 4.405676 2.456781 2.592729 2.949131 16 H 3.189097 4.441131 2.461430 2.650377 2.222416 11 12 13 14 15 11 C 0.000000 12 H 1.099123 0.000000 13 H 1.098787 1.854803 0.000000 14 C 1.337249 2.136393 2.135513 0.000000 15 H 2.135513 3.119818 2.507450 1.098787 0.000000 16 H 2.136393 2.509709 3.119818 1.099123 1.854803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2459728 3.5926767 2.3240542 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0322405125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000518 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963870389806E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.41D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761895 -0.001345488 0.000282269 2 1 0.000109089 0.000216201 -0.000297999 3 6 -0.000761892 0.001345489 0.000282265 4 1 0.000109090 -0.000216200 -0.000297999 5 6 -0.014809129 -0.006188745 0.006127167 6 1 0.000139681 -0.000303128 -0.000402847 7 1 -0.001887121 -0.000625627 0.000869994 8 6 -0.014809127 0.006188734 0.006127158 9 1 -0.001887122 0.000625626 0.000869994 10 1 0.000139682 0.000303127 -0.000402848 11 6 0.016651761 0.000907180 -0.006413986 12 1 0.000392142 -0.000074036 -0.000222841 13 1 0.000165473 -0.000038137 0.000058248 14 6 0.016651752 -0.000907169 -0.006413983 15 1 0.000165467 0.000038136 0.000058250 16 1 0.000392147 0.000074037 -0.000222843 ------------------------------------------------------------------- Cartesian Forces: Max 0.016651761 RMS 0.005091817 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 = 0.000002103 at pt 34 Maximum DWI gradient std dev = 0.005663737 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.49614 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226960 -0.719780 -0.275762 2 1 0 -1.791884 -1.203899 -1.090210 3 6 0 -1.226961 0.719779 -0.275763 4 1 0 -1.791885 1.203897 -1.090211 5 6 0 -0.469114 -1.455721 0.555653 6 1 0 -0.007773 -1.045926 1.465291 7 1 0 -0.344522 -2.537967 0.422801 8 6 0 -0.469116 1.455721 0.555652 9 1 0 -0.344524 2.537967 0.422799 10 1 0 -0.007775 1.045927 1.465290 11 6 0 1.599132 -0.667620 -0.293965 12 1 0 2.006021 -1.255949 0.540279 13 1 0 1.292446 -1.254577 -1.170585 14 6 0 1.599133 0.667621 -0.293963 15 1 0 1.292446 1.254579 -1.170582 16 1 0 2.006021 1.255948 0.540282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103103 0.000000 3 C 1.439559 2.164024 0.000000 4 H 2.164024 2.407797 1.103103 0.000000 5 C 1.344318 2.126499 2.449160 3.395903 0.000000 6 H 2.150361 3.120671 2.763222 3.843871 1.099185 7 H 2.138338 2.482699 3.446679 4.287845 1.097465 8 C 2.449160 3.395903 1.344318 2.126499 2.911442 9 H 3.446679 4.287845 2.138338 2.482699 3.997839 10 H 2.763222 3.843871 2.150361 3.120671 2.701576 11 C 2.826633 3.524286 3.148334 3.954185 2.370780 12 H 3.377213 4.133435 3.875771 4.809722 2.483232 13 H 2.726559 3.085793 3.323582 3.945079 2.474561 14 C 3.148335 3.954186 2.826633 3.524287 3.083516 15 H 3.323584 3.945082 2.726559 3.085794 3.664520 16 H 3.875770 4.809723 3.377214 4.133437 3.671468 6 7 8 9 10 6 H 0.000000 7 H 1.851046 0.000000 8 C 2.701576 3.997839 0.000000 9 H 3.747596 5.075934 1.097465 0.000000 10 H 2.091852 3.747596 1.099185 1.851046 0.000000 11 C 2.412517 2.791011 3.083516 3.816718 2.934854 12 H 2.226011 2.680004 3.671470 4.464601 3.195254 13 H 2.946514 2.620235 3.664520 4.427407 3.732388 14 C 2.934853 3.816718 2.370780 2.791011 2.412517 15 H 3.732388 4.427408 2.474559 2.620233 2.946512 16 H 3.195251 4.464599 2.483233 2.680007 2.226010 11 12 13 14 15 11 C 0.000000 12 H 1.098932 0.000000 13 H 1.098653 1.853711 0.000000 14 C 1.335240 2.135799 2.134798 0.000000 15 H 2.134798 3.120735 2.509156 1.098653 0.000000 16 H 2.135799 2.511897 3.120735 1.098932 1.853711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2202840 3.5410994 2.2985129 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7465589198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000538 0.000000 0.000038 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938832967381E-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=4.44D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851128 -0.000909076 0.000212846 2 1 0.000019257 0.000179999 -0.000204029 3 6 -0.000851127 0.000909077 0.000212844 4 1 0.000019257 -0.000179999 -0.000204030 5 6 -0.012841502 -0.005290668 0.005266471 6 1 0.000016896 -0.000342938 -0.000281673 7 1 -0.001883007 -0.000550985 0.000839652 8 6 -0.012841501 0.005290659 0.005266463 9 1 -0.001883008 0.000550984 0.000839651 10 1 0.000016897 0.000342937 -0.000281674 11 6 0.014669257 0.000549191 -0.005556413 12 1 0.000551897 -0.000053733 -0.000256852 13 1 0.000318333 -0.000022437 -0.000019997 14 6 0.014669251 -0.000549181 -0.005556412 15 1 0.000318328 0.000022437 -0.000019995 16 1 0.000551901 0.000053733 -0.000256853 ------------------------------------------------------------------- Cartesian Forces: Max 0.014669257 RMS 0.004443587 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 = 0.000000821 at pt 34 Maximum DWI gradient std dev = 0.004648737 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74554 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228032 -0.720800 -0.275487 2 1 0 -1.792194 -1.201523 -1.092752 3 6 0 -1.228032 0.720799 -0.275488 4 1 0 -1.792195 1.201521 -1.092753 5 6 0 -0.484061 -1.461749 0.561622 6 1 0 -0.007455 -1.050589 1.462480 7 1 0 -0.371774 -2.546035 0.434664 8 6 0 -0.484062 1.461750 0.561621 9 1 0 -0.371776 2.546035 0.434663 10 1 0 -0.007457 1.050590 1.462480 11 6 0 1.616278 -0.666893 -0.300362 12 1 0 2.014746 -1.256800 0.536612 13 1 0 1.297537 -1.255217 -1.171609 14 6 0 1.616278 0.666893 -0.300360 15 1 0 1.297537 1.255220 -1.171607 16 1 0 2.014746 1.256799 0.536614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103311 0.000000 3 C 1.441600 2.163682 0.000000 4 H 2.163682 2.403043 1.103311 0.000000 5 C 1.342852 2.125061 2.453113 3.397231 0.000000 6 H 2.149209 3.120462 2.765530 3.845323 1.098977 7 H 2.137516 2.481594 3.451043 4.288913 1.097452 8 C 2.453113 3.397231 1.342852 2.125061 2.923499 9 H 3.451043 4.288913 2.137516 2.481594 4.011367 10 H 2.765530 3.845323 2.149209 3.120462 2.711189 11 C 2.844930 3.539971 3.164871 3.966931 2.405460 12 H 3.385618 4.141337 3.884072 4.815700 2.507322 13 H 2.732605 3.091203 3.329591 3.948192 2.494160 14 C 3.164872 3.966932 2.844930 3.539972 3.112163 15 H 3.329592 3.948195 2.732606 3.091205 3.682403 16 H 3.884072 4.815701 3.385619 4.141340 3.692583 6 7 8 9 10 6 H 0.000000 7 H 1.850808 0.000000 8 C 2.711189 4.011367 0.000000 9 H 3.758303 5.092070 1.097452 0.000000 10 H 2.101179 3.758303 1.098977 1.850808 0.000000 11 C 2.427209 2.832630 3.112163 3.849094 2.948537 12 H 2.233619 2.714406 3.692585 4.490817 3.204775 13 H 2.946744 2.651966 3.682403 4.451543 3.736064 14 C 2.948536 3.849094 2.405460 2.832630 2.427209 15 H 3.736064 4.451544 2.494159 2.651964 2.946743 16 H 3.204772 4.490815 2.507324 2.714408 2.233619 11 12 13 14 15 11 C 0.000000 12 H 1.098768 0.000000 13 H 1.098542 1.852676 0.000000 14 C 1.333786 2.135391 2.134287 0.000000 15 H 2.134287 3.121321 2.510437 1.098542 0.000000 16 H 2.135391 2.513599 3.121321 1.098768 1.852676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955606 3.4891068 2.2728142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4514854531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000547 0.000000 0.000072 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916895111376E-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=3.47D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-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=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000904908 -0.000605381 0.000185147 2 1 -0.000052130 0.000146769 -0.000125632 3 6 -0.000904906 0.000605382 0.000185146 4 1 -0.000052129 -0.000146769 -0.000125632 5 6 -0.010967425 -0.004403181 0.004412717 6 1 -0.000050028 -0.000349209 -0.000201559 7 1 -0.001779449 -0.000451207 0.000770816 8 6 -0.010967425 0.004403173 0.004412712 9 1 -0.001779450 0.000451206 0.000770816 10 1 -0.000050027 0.000349208 -0.000201560 11 6 0.012723512 0.000341216 -0.004713111 12 1 0.000628872 -0.000037017 -0.000261404 13 1 0.000401556 -0.000011880 -0.000066970 14 6 0.012723509 -0.000341208 -0.004713111 15 1 0.000401553 0.000011880 -0.000066969 16 1 0.000628875 0.000037017 -0.000261406 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723512 RMS 0.003815440 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 = 0.000000080 at pt 34 Maximum DWI gradient std dev = 0.004178381 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99496 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229366 -0.721587 -0.275208 2 1 0 -1.793601 -1.199285 -1.094474 3 6 0 -1.229366 0.721586 -0.275208 4 1 0 -1.793602 1.199283 -1.094475 5 6 0 -0.498756 -1.467480 0.567374 6 1 0 -0.007981 -1.055927 1.460180 7 1 0 -0.400905 -2.553926 0.446980 8 6 0 -0.498757 1.467480 0.567374 9 1 0 -0.400907 2.553926 0.446978 10 1 0 -0.007982 1.055928 1.460179 11 6 0 1.633425 -0.666342 -0.306596 12 1 0 2.025581 -1.257438 0.532337 13 1 0 1.304453 -1.255696 -1.173219 14 6 0 1.633425 0.666343 -0.306595 15 1 0 1.304454 1.255699 -1.173217 16 1 0 2.025581 1.257437 0.532340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103519 0.000000 3 C 1.443174 2.163170 0.000000 4 H 2.163170 2.398568 1.103519 0.000000 5 C 1.341675 2.123745 2.456776 3.398528 0.000000 6 H 2.148286 3.120136 2.768196 3.847165 1.098789 7 H 2.136672 2.480068 3.454980 4.289786 1.097468 8 C 2.456776 3.398528 1.341675 2.123745 2.934959 9 H 3.454980 4.289786 2.136672 2.480068 4.024397 10 H 2.768196 3.847165 2.148286 3.120136 2.721313 11 C 2.863496 3.556584 3.181651 3.980681 2.439639 12 H 3.396166 4.151633 3.894015 4.823708 2.533303 13 H 2.740791 3.099569 3.337111 3.953615 2.515170 14 C 3.181652 3.980682 2.863496 3.556585 3.140575 15 H 3.337113 3.953617 2.740792 3.099570 3.700935 16 H 3.894015 4.823708 3.396168 4.151635 3.714657 6 7 8 9 10 6 H 0.000000 7 H 1.850666 0.000000 8 C 2.721313 4.024397 0.000000 9 H 3.769882 5.107852 1.097468 0.000000 10 H 2.111856 3.769882 1.098789 1.850666 0.000000 11 C 2.442844 2.875648 3.140576 3.882848 2.963431 12 H 2.244298 2.752454 3.714658 4.519030 3.216820 13 H 2.949098 2.686763 3.700935 4.477334 3.741775 14 C 2.963430 3.882848 2.439640 2.875648 2.442843 15 H 3.741775 4.477335 2.515169 2.686761 2.949097 16 H 3.216817 4.519028 2.533304 2.752457 2.244297 11 12 13 14 15 11 C 0.000000 12 H 1.098631 0.000000 13 H 1.098452 1.851743 0.000000 14 C 1.332685 2.135070 2.133892 0.000000 15 H 2.133892 3.121666 2.511395 1.098452 0.000000 16 H 2.135070 2.514875 3.121666 1.098631 1.851743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721818 3.4369047 2.2470735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1510851385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000542 0.000000 0.000097 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897949400973E-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=3.90D-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=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957702 -0.000401218 0.000181922 2 1 -0.000104298 0.000118357 -0.000065700 3 6 -0.000957701 0.000401218 0.000181921 4 1 -0.000104298 -0.000118357 -0.000065700 5 6 -0.009266787 -0.003591036 0.003630414 6 1 -0.000081553 -0.000331764 -0.000152373 7 1 -0.001607133 -0.000344519 0.000678699 8 6 -0.009266787 0.003591030 0.003630410 9 1 -0.001607134 0.000344518 0.000678699 10 1 -0.000081552 0.000331763 -0.000152374 11 6 0.010938651 0.000219517 -0.003936809 12 1 0.000646393 -0.000023940 -0.000246932 13 1 0.000432430 -0.000005061 -0.000089218 14 6 0.010938649 -0.000219510 -0.003936810 15 1 0.000432427 0.000005061 -0.000089217 16 1 0.000646395 0.000023940 -0.000246933 ------------------------------------------------------------------- Cartesian Forces: Max 0.010938651 RMS 0.003242083 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004262003 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24440 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231046 -0.722200 -0.274885 2 1 0 -1.796107 -1.197176 -1.095440 3 6 0 -1.231046 0.722199 -0.274886 4 1 0 -1.796108 1.197174 -1.095441 5 6 0 -0.513231 -1.472876 0.572884 6 1 0 -0.009084 -1.061697 1.458171 7 1 0 -0.431114 -2.561401 0.459406 8 6 0 -0.513232 1.472876 0.572883 9 1 0 -0.431116 2.561401 0.459404 10 1 0 -0.009086 1.061698 1.458170 11 6 0 1.650655 -0.665906 -0.312657 12 1 0 2.038193 -1.257890 0.527647 13 1 0 1.312862 -1.256053 -1.175248 14 6 0 1.650655 0.665906 -0.312656 15 1 0 1.312863 1.256056 -1.175245 16 1 0 2.038193 1.257890 0.527649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103724 0.000000 3 C 1.444398 2.162545 0.000000 4 H 2.162545 2.394349 1.103724 0.000000 5 C 1.340704 2.122520 2.460148 3.399743 0.000000 6 H 2.147541 3.119733 2.771094 3.849271 1.098619 7 H 2.135822 2.478278 3.458482 4.290412 1.097500 8 C 2.460148 3.399743 1.340704 2.122520 2.945753 9 H 3.458482 4.290412 2.135822 2.478278 4.036708 10 H 2.771094 3.849271 2.147541 3.119733 2.731659 11 C 2.882498 3.574236 3.198822 3.995496 2.473415 12 H 3.408657 4.164127 3.905475 4.833593 2.560865 13 H 2.750840 3.110551 3.345983 3.961109 2.537241 14 C 3.198822 3.995497 2.882498 3.574237 3.168749 15 H 3.345985 3.961112 2.750841 3.110552 3.719898 16 H 3.905475 4.833593 3.408659 4.164129 3.737498 6 7 8 9 10 6 H 0.000000 7 H 1.850608 0.000000 8 C 2.731659 4.036708 0.000000 9 H 3.781863 5.122801 1.097500 0.000000 10 H 2.123396 3.781863 1.098619 1.850608 0.000000 11 C 2.459109 2.919374 3.168750 3.917315 2.979124 12 H 2.257368 2.793076 3.737500 4.548531 3.230745 13 H 2.953000 2.723505 3.719898 4.504054 3.748921 14 C 2.979123 3.917314 2.473416 2.919374 2.459108 15 H 3.748920 4.504055 2.537240 2.723503 2.952998 16 H 3.230743 4.548529 2.560866 2.793078 2.257368 11 12 13 14 15 11 C 0.000000 12 H 1.098518 0.000000 13 H 1.098381 1.850934 0.000000 14 C 1.331812 2.134781 2.133564 0.000000 15 H 2.133564 3.121838 2.512109 1.098381 0.000000 16 H 2.134781 2.515780 3.121838 1.098518 1.850934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504043 3.3845048 2.2213107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8477738946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000522 0.000000 0.000111 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) = 0.881772007153E-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 -0.001026647 -0.000266367 0.000194167 2 1 -0.000138783 0.000094920 -0.000023260 3 6 -0.001026647 0.000266367 0.000194167 4 1 -0.000138783 -0.000094920 -0.000023260 5 6 -0.007761990 -0.002874917 0.002940796 6 1 -0.000095272 -0.000299730 -0.000121934 7 1 -0.001396332 -0.000244825 0.000575969 8 6 -0.007761991 0.002874912 0.002940792 9 1 -0.001396333 0.000244824 0.000575969 10 1 -0.000095271 0.000299729 -0.000121935 11 6 0.009362387 0.000145504 -0.003248551 12 1 0.000627177 -0.000014321 -0.000222620 13 1 0.000429460 -0.000000723 -0.000094564 14 6 0.009362387 -0.000145498 -0.003248552 15 1 0.000429458 0.000000724 -0.000094563 16 1 0.000627179 0.000014322 -0.000222621 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362387 RMS 0.002736129 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004765786 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49384 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233200 -0.722681 -0.274479 2 1 0 -1.799703 -1.195186 -1.095735 3 6 0 -1.233201 0.722680 -0.274479 4 1 0 -1.799703 1.195184 -1.095736 5 6 0 -0.527499 -1.477903 0.578122 6 1 0 -0.010660 -1.067674 1.456315 7 1 0 -0.461605 -2.568270 0.471609 8 6 0 -0.527501 1.477903 0.578122 9 1 0 -0.461608 2.568270 0.471607 10 1 0 -0.010662 1.067676 1.456315 11 6 0 1.668072 -0.665547 -0.318536 12 1 0 2.052365 -1.258187 0.522678 13 1 0 1.322522 -1.256318 -1.177548 14 6 0 1.668072 0.665548 -0.318535 15 1 0 1.322522 1.256320 -1.177545 16 1 0 2.052365 1.258186 0.522680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103924 0.000000 3 C 1.445361 2.161850 0.000000 4 H 2.161850 2.390371 1.103924 0.000000 5 C 1.339889 2.121374 2.463231 3.400838 0.000000 6 H 2.146922 3.119278 2.774099 3.851515 1.098468 7 H 2.134995 2.476374 3.461554 4.290765 1.097537 8 C 2.463231 3.400838 1.339889 2.121374 2.955806 9 H 3.461554 4.290765 2.134995 2.476374 4.048111 10 H 2.774099 3.851515 2.146922 3.119278 2.741954 11 C 2.902169 3.593051 3.216597 4.011462 2.506881 12 H 3.423035 4.178715 3.918448 4.845279 2.589797 13 H 2.762610 3.123894 3.356141 3.970497 2.560089 14 C 3.216598 4.011462 2.902170 3.593052 3.196702 15 H 3.356142 3.970499 2.762611 3.123895 3.739107 16 H 3.918449 4.845279 3.423036 4.178717 3.760978 6 7 8 9 10 6 H 0.000000 7 H 1.850618 0.000000 8 C 2.741954 4.048111 0.000000 9 H 3.793824 5.136540 1.097537 0.000000 10 H 2.135350 3.793824 1.098468 1.850618 0.000000 11 C 2.475873 2.963142 3.196703 3.951890 2.995380 12 H 2.272455 2.835309 3.760980 4.578694 3.246135 13 H 2.958073 2.761167 3.739107 4.531037 3.757067 14 C 2.995379 3.951889 2.506881 2.963142 2.475872 15 H 3.757066 4.531039 2.560088 2.761165 2.958071 16 H 3.246132 4.578692 2.589799 2.835311 2.272454 11 12 13 14 15 11 C 0.000000 12 H 1.098428 0.000000 13 H 1.098324 1.850255 0.000000 14 C 1.331094 2.134496 2.133278 0.000000 15 H 2.133278 3.121887 2.512638 1.098324 0.000000 16 H 2.134496 2.516373 3.121886 1.098428 1.850255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304375 3.3317941 2.1954879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5427668502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000482 0.000000 0.000114 Rot= 1.000000 0.000000 -0.000010 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) = 0.868080972832E-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=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.34D-07 Max=4.36D-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=1.86D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114817 -0.000177232 0.000215878 2 1 -0.000158802 0.000075696 0.000004729 3 6 -0.001114816 0.000177231 0.000215877 4 1 -0.000158802 -0.000075696 0.000004729 5 6 -0.006449580 -0.002255497 0.002344826 6 1 -0.000101668 -0.000259910 -0.000100976 7 1 -0.001172563 -0.000160827 0.000472130 8 6 -0.006449581 0.002255493 0.002344823 9 1 -0.001172564 0.000160826 0.000472129 10 1 -0.000101668 0.000259910 -0.000100976 11 6 0.008001740 0.000098100 -0.002652146 12 1 0.000588282 -0.000007750 -0.000194784 13 1 0.000407408 0.000001995 -0.000089655 14 6 0.008001741 -0.000098095 -0.002652146 15 1 0.000407407 -0.000001995 -0.000089654 16 1 0.000588283 0.000007751 -0.000194785 ------------------------------------------------------------------- Cartesian Forces: Max 0.008001741 RMS 0.002299235 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005449638 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74328 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235997 -0.723063 -0.273943 2 1 0 -1.804387 -1.193319 -1.095443 3 6 0 -1.235998 0.723062 -0.273944 4 1 0 -1.804388 1.193317 -1.095444 5 6 0 -0.541545 -1.482510 0.583048 6 1 0 -0.012716 -1.073640 1.454544 7 1 0 -0.491615 -2.574396 0.483261 8 6 0 -0.541547 1.482510 0.583047 9 1 0 -0.491617 2.574396 0.483260 10 1 0 -0.012717 1.073641 1.454544 11 6 0 1.685787 -0.665243 -0.324214 12 1 0 2.067978 -1.258356 0.517531 13 1 0 1.333274 -1.256510 -1.179994 14 6 0 1.685787 0.665244 -0.324212 15 1 0 1.333274 1.256513 -1.179992 16 1 0 2.067978 1.258355 0.517534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104115 0.000000 3 C 1.446124 2.161121 0.000000 4 H 2.161121 2.386636 1.104115 0.000000 5 C 1.339200 2.120314 2.466018 3.401787 0.000000 6 H 2.146390 3.118789 2.777090 3.853780 1.098336 7 H 2.134221 2.474480 3.464202 4.290844 1.097573 8 C 2.466018 3.401787 1.339200 2.120314 2.965019 9 H 3.464202 4.290844 2.134221 2.474480 4.058440 10 H 2.777090 3.853780 2.146390 3.118789 2.751922 11 C 2.922788 3.613166 3.235234 4.028692 2.540090 12 H 3.439364 4.195369 3.933027 4.858765 2.619952 13 H 2.776085 3.139436 3.367609 3.981673 2.583474 14 C 3.235235 4.028693 2.922789 3.613167 3.224434 15 H 3.367611 3.981676 2.776086 3.139437 3.758391 16 H 3.933027 4.858766 3.439365 4.195371 3.785002 6 7 8 9 10 6 H 0.000000 7 H 1.850676 0.000000 8 C 2.751922 4.058440 0.000000 9 H 3.805379 5.148792 1.097573 0.000000 10 H 2.147282 3.805379 1.098336 1.850676 0.000000 11 C 2.493126 3.006320 3.224434 3.986020 3.012078 12 H 2.289410 2.878306 3.785004 4.608979 3.262744 13 H 2.964106 2.798832 3.758390 4.557684 3.765912 14 C 3.012076 3.986020 2.540090 3.006320 2.493126 15 H 3.765911 4.557685 2.583473 2.798830 2.964104 16 H 3.262741 4.608977 2.619953 2.878309 2.289410 11 12 13 14 15 11 C 0.000000 12 H 1.098357 0.000000 13 H 1.098282 1.849699 0.000000 14 C 1.330487 2.134207 2.133018 0.000000 15 H 2.133018 3.121849 2.513023 1.098282 0.000000 16 H 2.134207 2.516712 3.121849 1.098357 1.849699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1124936 3.2786127 2.1695459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2366247838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000423 0.000000 0.000107 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856568396079E-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=3.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-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=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001215509 -0.000117230 0.000241316 2 1 -0.000168620 0.000059690 0.000022175 3 6 -0.001215509 0.000117230 0.000241317 4 1 -0.000168620 -0.000059690 0.000022175 5 6 -0.005317352 -0.001727644 0.001836425 6 1 -0.000104729 -0.000216902 -0.000084516 7 1 -0.000955201 -0.000096536 0.000374113 8 6 -0.005317353 0.001727641 0.001836423 9 1 -0.000955202 0.000096536 0.000374113 10 1 -0.000104729 0.000216902 -0.000084516 11 6 0.006844444 0.000066248 -0.002143207 12 1 0.000540684 -0.000003598 -0.000167083 13 1 0.000376283 0.000003624 -0.000079223 14 6 0.006844445 -0.000066244 -0.002143207 15 1 0.000376282 -0.000003624 -0.000079222 16 1 0.000540686 0.000003599 -0.000167083 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844445 RMS 0.001928433 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006077868 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99271 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239626 -0.723367 -0.273232 2 1 0 -1.810195 -1.191593 -1.094619 3 6 0 -1.239627 0.723366 -0.273232 4 1 0 -1.810196 1.191591 -1.094620 5 6 0 -0.555314 -1.486636 0.587599 6 1 0 -0.015288 -1.079370 1.452815 7 1 0 -0.520427 -2.579688 0.494059 8 6 0 -0.555315 1.486636 0.587598 9 1 0 -0.520429 2.579688 0.494057 10 1 0 -0.015290 1.079371 1.452814 11 6 0 1.703895 -0.664981 -0.329659 12 1 0 2.084962 -1.258427 0.512289 13 1 0 1.345019 -1.256647 -1.182474 14 6 0 1.703895 0.664982 -0.329657 15 1 0 1.345019 1.256650 -1.182471 16 1 0 2.084962 1.258426 0.512292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104293 0.000000 3 C 1.446733 2.160392 0.000000 4 H 2.160392 2.383184 1.104293 0.000000 5 C 1.338616 2.119348 2.468486 3.402571 0.000000 6 H 2.145921 3.118285 2.779946 3.855954 1.098222 7 H 2.133520 2.472693 3.466432 4.290682 1.097602 8 C 2.468486 3.402571 1.338616 2.119348 2.973271 9 H 3.466432 4.290682 2.133520 2.472693 4.067549 10 H 2.779946 3.855954 2.145921 3.118285 2.761270 11 C 2.944640 3.634737 3.254998 4.047327 2.573033 12 H 3.457776 4.214128 3.949359 4.874115 2.651190 13 H 2.791326 3.157107 3.380468 3.994618 2.607167 14 C 3.254998 4.047328 2.944641 3.634737 3.251898 15 H 3.380470 3.994620 2.791326 3.157108 3.777570 16 H 3.949359 4.874116 3.457778 4.214130 3.809474 6 7 8 9 10 6 H 0.000000 7 H 1.850765 0.000000 8 C 2.761270 4.067549 0.000000 9 H 3.816161 5.159376 1.097602 0.000000 10 H 2.158741 3.816161 1.098222 1.850765 0.000000 11 C 2.510880 3.048314 3.251899 4.019204 3.029120 12 H 2.308181 2.921321 3.809476 4.638914 3.280388 13 H 2.970961 2.835681 3.777569 4.583462 3.775204 14 C 3.029119 4.019204 2.573033 3.048314 2.510880 15 H 3.775203 4.583463 2.607165 2.835679 2.970959 16 H 3.280385 4.638912 2.651191 2.921323 2.308181 11 12 13 14 15 11 C 0.000000 12 H 1.098302 0.000000 13 H 1.098250 1.849254 0.000000 14 C 1.329964 2.133914 2.132779 0.000000 15 H 2.132779 3.121753 2.513297 1.098250 0.000000 16 H 2.133914 2.516853 3.121753 1.098302 1.849254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968057 3.2248377 2.1434367 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9297918347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000345 0.000000 0.000091 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846919364544E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.54D-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=9.94D-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 -0.001316790 -0.000075697 0.000265000 2 1 -0.000172612 0.000046155 0.000032968 3 6 -0.001316790 0.000075696 0.000265000 4 1 -0.000172612 -0.000046155 0.000032968 5 6 -0.004351896 -0.001286406 0.001408176 6 1 -0.000104591 -0.000173990 -0.000071098 7 1 -0.000757760 -0.000052152 0.000286881 8 6 -0.004351896 0.001286404 0.001408174 9 1 -0.000757760 0.000052152 0.000286880 10 1 -0.000104591 0.000173990 -0.000071098 11 6 0.005870588 0.000044134 -0.001714231 12 1 0.000490879 -0.000001164 -0.000141374 13 1 0.000342182 0.000004485 -0.000066321 14 6 0.005870589 -0.000044131 -0.001714231 15 1 0.000342181 -0.000004485 -0.000066320 16 1 0.000490879 0.000001164 -0.000141374 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870589 RMS 0.001619053 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 = 0.006457981 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24211 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244271 -0.723610 -0.272304 2 1 0 -1.817220 -1.190040 -1.093273 3 6 0 -1.244272 0.723609 -0.272305 4 1 0 -1.817221 1.190038 -1.093274 5 6 0 -0.568711 -1.490218 0.591699 6 1 0 -0.018367 -1.084633 1.451060 7 1 0 -0.547422 -2.584105 0.503746 8 6 0 -0.568712 1.490218 0.591698 9 1 0 -0.547424 2.584105 0.503745 10 1 0 -0.018368 1.084635 1.451060 11 6 0 1.722453 -0.664754 -0.334822 12 1 0 2.103256 -1.258424 0.507033 13 1 0 1.357676 -1.256742 -1.184877 14 6 0 1.722453 0.664755 -0.334821 15 1 0 1.357676 1.256744 -1.184875 16 1 0 2.103257 1.258423 0.507036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104454 0.000000 3 C 1.447219 2.159702 0.000000 4 H 2.159702 2.380078 1.104454 0.000000 5 C 1.338122 2.118493 2.470610 3.403187 0.000000 6 H 2.145499 3.117791 2.782548 3.857933 1.098126 7 H 2.132908 2.471088 3.468260 4.290340 1.097624 8 C 2.470610 3.403187 1.338122 2.118493 2.980436 9 H 3.468260 4.290340 2.132908 2.471088 4.075328 10 H 2.782548 3.857933 2.145499 3.117791 2.769701 11 C 2.967967 3.657931 3.276113 4.067529 2.605622 12 H 3.478410 4.235067 3.967589 4.891430 2.683339 13 H 2.808406 3.176917 3.394806 4.009375 2.630912 14 C 3.276113 4.067530 2.967967 3.657932 3.278991 15 H 3.394807 4.009378 2.808407 3.176918 3.796443 16 H 3.967590 4.891431 3.478411 4.235069 3.834267 6 7 8 9 10 6 H 0.000000 7 H 1.850869 0.000000 8 C 2.769701 4.075328 0.000000 9 H 3.825827 5.168210 1.097624 0.000000 10 H 2.169268 3.825827 1.098126 1.850869 0.000000 11 C 2.529057 3.088598 3.278991 4.051002 3.046341 12 H 2.328664 2.963703 3.834269 4.668098 3.298848 13 H 2.978470 2.871017 3.796443 4.607923 3.784667 14 C 3.046340 4.051002 2.605622 3.088598 2.529057 15 H 3.784666 4.607924 2.630911 2.871015 2.978468 16 H 3.298845 4.668097 2.683340 2.963706 2.328664 11 12 13 14 15 11 C 0.000000 12 H 1.098260 0.000000 13 H 1.098228 1.848906 0.000000 14 C 1.329508 2.133622 2.132559 0.000000 15 H 2.132559 3.121620 2.513486 1.098228 0.000000 16 H 2.133622 2.516847 3.121620 1.098260 1.848906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836105 3.1704631 2.1171525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6230322161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000251 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838825169365E-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=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.96D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.47D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001405860 -0.000046286 0.000282996 2 1 -0.000174261 0.000034750 0.000040311 3 6 -0.001405860 0.000046285 0.000282996 4 1 -0.000174262 -0.000034750 0.000040311 5 6 -0.003540648 -0.000927885 0.001052790 6 1 -0.000100243 -0.000133920 -0.000061215 7 1 -0.000588587 -0.000024953 0.000213552 8 6 -0.003540649 0.000927883 0.001052788 9 1 -0.000588587 0.000024953 0.000213552 10 1 -0.000100242 0.000133920 -0.000061215 11 6 0.005058465 0.000028533 -0.001357068 12 1 0.000442626 0.000000185 -0.000118543 13 1 0.000308507 0.000004804 -0.000052822 14 6 0.005058466 -0.000028530 -0.001357068 15 1 0.000308507 -0.000004803 -0.000052822 16 1 0.000442627 -0.000000185 -0.000118543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058466 RMS 0.001365654 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 = 0.006478008 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49149 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250077 -0.723804 -0.271132 2 1 0 -1.825608 -1.188696 -1.091356 3 6 0 -1.250077 0.723803 -0.271133 4 1 0 -1.825609 1.188694 -1.091357 5 6 0 -0.581615 -1.493210 0.595260 6 1 0 -0.021825 -1.089227 1.449159 7 1 0 -0.572139 -2.587657 0.512155 8 6 0 -0.581616 1.493210 0.595259 9 1 0 -0.572141 2.587657 0.512153 10 1 0 -0.021826 1.089228 1.449158 11 6 0 1.741464 -0.664555 -0.339641 12 1 0 2.122768 -1.258367 0.501848 13 1 0 1.371144 -1.256806 -1.187094 14 6 0 1.741464 0.664556 -0.339639 15 1 0 1.371144 1.256808 -1.187091 16 1 0 2.122768 1.258366 0.501851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104594 0.000000 3 C 1.447606 2.159086 0.000000 4 H 2.159086 2.377390 1.104594 0.000000 5 C 1.337708 2.117763 2.472372 3.403646 0.000000 6 H 2.145120 3.117329 2.784795 3.859635 1.098048 7 H 2.132391 2.469722 3.469713 4.289903 1.097639 8 C 2.472372 3.403646 1.337708 2.117763 2.986421 9 H 3.469713 4.289903 2.132391 2.469722 4.081725 10 H 2.784795 3.859635 2.145120 3.117329 2.776958 11 C 2.992911 3.682906 3.298719 4.089451 2.637689 12 H 3.501334 4.258266 3.987804 4.910814 2.716168 13 H 2.827344 3.198910 3.410659 4.026023 2.654419 14 C 3.298719 4.089452 2.992912 3.682907 3.305554 15 H 3.410660 4.026025 2.827344 3.198911 3.814793 16 H 3.987805 4.910814 3.501336 4.258268 3.859221 6 7 8 9 10 6 H 0.000000 7 H 1.850976 0.000000 8 C 2.776958 4.081725 0.000000 9 H 3.834098 5.175315 1.097639 0.000000 10 H 2.178456 3.834098 1.098048 1.850976 0.000000 11 C 2.547418 3.126761 3.305554 4.081079 3.063454 12 H 2.350593 3.004937 3.859223 4.696227 3.317813 13 H 2.986348 2.904300 3.814792 4.630734 3.793951 14 C 3.063452 4.081079 2.637689 3.126762 2.547417 15 H 3.793950 4.630735 2.654417 2.904298 2.986346 16 H 3.317811 4.696225 2.716169 3.004939 2.350592 11 12 13 14 15 11 C 0.000000 12 H 1.098230 0.000000 13 H 1.098214 1.848639 0.000000 14 C 1.329111 2.133337 2.132357 0.000000 15 H 2.132357 3.121468 2.513614 1.098214 0.000000 16 H 2.133337 2.516733 3.121468 1.098230 1.848639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730985 3.1156563 2.0907417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3176556489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831995214479E-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=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.41D-08 Max=5.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001472674 -0.000025512 0.000294052 2 1 -0.000175546 0.000025457 0.000046349 3 6 -0.001472674 0.000025511 0.000294052 4 1 -0.000175546 -0.000025457 0.000046349 5 6 -0.002871355 -0.000647690 0.000762817 6 1 -0.000091330 -0.000099078 -0.000055777 7 1 -0.000451257 -0.000010391 0.000155196 8 6 -0.002871356 0.000647689 0.000762817 9 1 -0.000451257 0.000010391 0.000155196 10 1 -0.000091331 0.000099078 -0.000055778 11 6 0.004387070 0.000017504 -0.001063826 12 1 0.000398133 0.000000926 -0.000098990 13 1 0.000276959 0.000004773 -0.000039821 14 6 0.004387071 -0.000017501 -0.001063825 15 1 0.000276959 -0.000004773 -0.000039821 16 1 0.000398134 -0.000000926 -0.000098990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387071 RMS 0.001162069 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 = 0.006157162 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74084 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257112 -0.723958 -0.269703 2 1 0 -1.835519 -1.187584 -1.088777 3 6 0 -1.257112 0.723957 -0.269703 4 1 0 -1.835520 1.187581 -1.088778 5 6 0 -0.593899 -1.495605 0.598199 6 1 0 -0.025414 -1.093020 1.446923 7 1 0 -0.594346 -2.590409 0.519221 8 6 0 -0.593901 1.495605 0.598198 9 1 0 -0.594349 2.590409 0.519220 10 1 0 -0.025415 1.093021 1.446923 11 6 0 1.760865 -0.664381 -0.344047 12 1 0 2.143363 -1.258273 0.496816 13 1 0 1.385280 -1.256850 -1.189017 14 6 0 1.760865 0.664382 -0.344046 15 1 0 1.385280 1.256853 -1.189014 16 1 0 2.143363 1.258272 0.496819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104711 0.000000 3 C 1.447914 2.158569 0.000000 4 H 2.158569 2.375165 1.104711 0.000000 5 C 1.337364 2.117164 2.473774 3.403968 0.000000 6 H 2.144782 3.116921 2.786627 3.861011 1.097990 7 H 2.131971 2.468620 3.470833 4.289450 1.097649 8 C 2.473774 3.403968 1.337364 2.117164 2.991209 9 H 3.470833 4.289450 2.131971 2.468620 4.086777 10 H 2.786627 3.861011 2.144782 3.116921 2.782892 11 C 3.019480 3.709764 3.322830 4.113195 2.669022 12 H 3.526510 4.283761 4.009990 4.932324 2.749402 13 H 2.848042 3.223103 3.427969 4.044607 2.677367 14 C 3.322830 4.113196 3.019481 3.709764 3.331409 15 H 3.427970 4.044609 2.848043 3.223104 3.832402 16 H 4.009990 4.932325 3.526511 4.283763 3.884163 6 7 8 9 10 6 H 0.000000 7 H 1.851077 0.000000 8 C 2.782892 4.086777 0.000000 9 H 3.840829 5.180817 1.097649 0.000000 10 H 2.186041 3.840829 1.097990 1.851077 0.000000 11 C 2.565561 3.162568 3.331409 4.109248 3.080070 12 H 2.373522 3.044690 3.884164 4.723126 3.336898 13 H 2.994174 2.935196 3.832401 4.651709 3.802648 14 C 3.080069 4.109248 2.669022 3.162569 2.565560 15 H 3.802647 4.651710 2.677365 2.935194 2.994172 16 H 3.336895 4.723124 2.749403 3.044693 2.373522 11 12 13 14 15 11 C 0.000000 12 H 1.098210 0.000000 13 H 1.098206 1.848438 0.000000 14 C 1.328763 2.133063 2.132175 0.000000 15 H 2.132175 3.121309 2.513703 1.098206 0.000000 16 H 2.133063 2.516546 3.121309 1.098210 1.848438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653485 3.0607583 2.0643056 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0154312153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000041 0.000000 0.000023 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826168656392E-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=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.36D-08 Max=5.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-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 -0.001512214 -0.000011530 0.000299525 2 1 -0.000176952 0.000018334 0.000052188 3 6 -0.001512215 0.000011529 0.000299525 4 1 -0.000176952 -0.000018334 0.000052188 5 6 -0.002330490 -0.000438877 0.000530023 6 1 -0.000078791 -0.000071118 -0.000055052 7 1 -0.000345036 -0.000003595 0.000110855 8 6 -0.002330490 0.000438875 0.000530021 9 1 -0.000345036 0.000003595 0.000110855 10 1 -0.000078791 0.000071118 -0.000055053 11 6 0.003836609 0.000009737 -0.000826816 12 1 0.000358645 0.000001370 -0.000082837 13 1 0.000248229 0.000004575 -0.000027885 14 6 0.003836610 -0.000009735 -0.000826816 15 1 0.000248229 -0.000004575 -0.000027885 16 1 0.000358645 -0.000001370 -0.000082837 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836610 RMS 0.001001303 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005654019 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.99018 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265355 -0.724081 -0.268014 2 1 0 -1.847075 -1.186702 -1.085436 3 6 0 -1.265356 0.724079 -0.268014 4 1 0 -1.847076 1.186700 -1.085437 5 6 0 -0.605463 -1.497443 0.600455 6 1 0 -0.028812 -1.095990 1.444138 7 1 0 -0.614057 -2.592468 0.524975 8 6 0 -0.605465 1.497443 0.600454 9 1 0 -0.614059 2.592468 0.524973 10 1 0 -0.028813 1.095991 1.444138 11 6 0 1.780550 -0.664229 -0.347989 12 1 0 2.164877 -1.258156 0.491998 13 1 0 1.399891 -1.256882 -1.190551 14 6 0 1.780550 0.664230 -0.347988 15 1 0 1.399891 1.256885 -1.190549 16 1 0 2.164877 1.258155 0.492001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104806 0.000000 3 C 1.448160 2.158162 0.000000 4 H 2.158162 2.373402 1.104806 0.000000 5 C 1.337080 2.116693 2.474845 3.404182 0.000000 6 H 2.144486 3.116578 2.788039 3.862060 1.097950 7 H 2.131641 2.467779 3.471672 4.289041 1.097657 8 C 2.474845 3.404182 1.337080 2.116693 2.994885 9 H 3.471672 4.289041 2.131641 2.467779 4.090616 10 H 2.788039 3.862060 2.144486 3.116578 2.787512 11 C 3.047542 3.738511 3.348333 4.138772 2.699416 12 H 3.553779 4.311515 4.034027 4.955945 2.782770 13 H 2.870276 3.249424 3.446567 4.065087 2.699447 14 C 3.348334 4.138773 3.047543 3.738512 3.356401 15 H 3.446568 4.065089 2.870277 3.249425 3.849086 16 H 4.034027 4.955945 3.553781 4.311517 3.908947 6 7 8 9 10 6 H 0.000000 7 H 1.851168 0.000000 8 C 2.787512 4.090616 0.000000 9 H 3.846050 5.184936 1.097657 0.000000 10 H 2.191980 3.846050 1.097950 1.851168 0.000000 11 C 2.583007 3.195984 3.356402 4.135492 3.095785 12 H 2.396902 3.082848 3.908949 4.748777 3.355719 13 H 3.001444 2.963580 3.849085 4.670816 3.810353 14 C 3.095784 4.135492 2.699416 3.195984 2.583007 15 H 3.810353 4.670817 2.699446 2.963578 3.001442 16 H 3.355717 4.748775 2.782771 3.082851 2.396902 11 12 13 14 15 11 C 0.000000 12 H 1.098196 0.000000 13 H 1.098203 1.848291 0.000000 14 C 1.328459 2.132804 2.132015 0.000000 15 H 2.132015 3.121154 2.513767 1.098203 0.000000 16 H 2.132804 2.516311 3.121154 1.098196 1.848291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602818 3.0062192 2.0379731 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7182273826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000059 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821123720036E-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=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-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 -0.001524876 -0.000003190 0.000302047 2 1 -0.000178035 0.000013326 0.000058193 3 6 -0.001524876 0.000003189 0.000302047 4 1 -0.000178035 -0.000013326 0.000058192 5 6 -0.001902043 -0.000290984 0.000345362 6 1 -0.000064476 -0.000050510 -0.000058351 7 1 -0.000265960 -0.000000738 0.000078164 8 6 -0.001902044 0.000290983 0.000345363 9 1 -0.000265960 0.000000738 0.000078164 10 1 -0.000064476 0.000050510 -0.000058352 11 6 0.003388237 0.000004259 -0.000638213 12 1 0.000324679 0.000001705 -0.000069988 13 1 0.000222474 0.000004362 -0.000017215 14 6 0.003388238 -0.000004257 -0.000638212 15 1 0.000222474 -0.000004361 -0.000017214 16 1 0.000324679 -0.000001705 -0.000069988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388238 RMS 0.000875786 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 = 0.005184447 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23953 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274706 -0.724179 -0.266072 2 1 0 -1.860308 -1.186025 -1.081260 3 6 0 -1.274706 0.724178 -0.266073 4 1 0 -1.860309 1.186022 -1.081261 5 6 0 -0.616255 -1.498811 0.601999 6 1 0 -0.031705 -1.098224 1.440611 7 1 0 -0.631480 -2.593973 0.529505 8 6 0 -0.616256 1.498811 0.601998 9 1 0 -0.631482 2.593973 0.529503 10 1 0 -0.031706 1.098225 1.440611 11 6 0 1.800391 -0.664097 -0.351436 12 1 0 2.187148 -1.258025 0.487425 13 1 0 1.414754 -1.256908 -1.191620 14 6 0 1.800391 0.664098 -0.351434 15 1 0 1.414754 1.256911 -1.191618 16 1 0 2.187149 1.258024 0.487428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104881 0.000000 3 C 1.448357 2.157854 0.000000 4 H 2.157854 2.372047 1.104881 0.000000 5 C 1.336847 2.116333 2.475638 3.404315 0.000000 6 H 2.144232 3.116301 2.789081 3.862824 1.097925 7 H 2.131387 2.467164 3.472291 4.288700 1.097664 8 C 2.475638 3.404315 1.336847 2.116333 2.997621 9 H 3.472291 4.288700 2.131387 2.467164 4.093454 10 H 2.789081 3.862824 2.144232 3.116301 2.790978 11 C 3.076868 3.769054 3.375028 4.166090 2.728729 12 H 3.582902 4.341412 4.059720 4.981571 2.816057 13 H 2.893723 3.277687 3.466199 4.087313 2.720402 14 C 3.375029 4.166091 3.076869 3.769055 3.380442 15 H 3.466201 4.087315 2.893724 3.277688 3.864720 16 H 4.059720 4.981572 3.582903 4.341414 3.933489 6 7 8 9 10 6 H 0.000000 7 H 1.851245 0.000000 8 C 2.790978 4.093454 0.000000 9 H 3.849957 5.187945 1.097664 0.000000 10 H 2.196449 3.849957 1.097925 1.851245 0.000000 11 C 2.599322 3.227146 3.380442 4.159937 3.110271 12 H 2.420209 3.119486 3.933491 4.773294 3.373988 13 H 3.007668 2.989496 3.864720 4.688137 3.816745 14 C 3.110270 4.159937 2.728730 3.227147 2.599322 15 H 3.816744 4.688139 2.720400 2.989494 3.007666 16 H 3.373985 4.773292 2.816058 3.119488 2.420209 11 12 13 14 15 11 C 0.000000 12 H 1.098189 0.000000 13 H 1.098204 1.848185 0.000000 14 C 1.328194 2.132563 2.131875 0.000000 15 H 2.131875 3.121006 2.513819 1.098204 0.000000 16 H 2.132562 2.516050 3.121006 1.098189 1.848185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576689 2.9524969 2.0118692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4276002787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816681841391E-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=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.28D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001515036 0.000000565 0.000303895 2 1 -0.000178121 0.000010186 0.000064347 3 6 -0.001515038 -0.000000565 0.000303897 4 1 -0.000178121 -0.000010186 0.000064348 5 6 -0.001567805 -0.000190993 0.000199768 6 1 -0.000050335 -0.000036546 -0.000064367 7 1 -0.000208474 0.000000435 0.000054296 8 6 -0.001567804 0.000190993 0.000199766 9 1 -0.000208474 -0.000000435 0.000054297 10 1 -0.000050334 0.000036546 -0.000064368 11 6 0.003024016 0.000000326 -0.000489992 12 1 0.000296168 0.000002038 -0.000060181 13 1 0.000199586 0.000004245 -0.000007767 14 6 0.003024018 -0.000000324 -0.000489992 15 1 0.000199586 -0.000004245 -0.000007767 16 1 0.000296168 -0.000002038 -0.000060181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024018 RMS 0.000778045 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919425 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48888 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285016 -0.724258 -0.263889 2 1 0 -1.875157 -1.185509 -1.076217 3 6 0 -1.285017 0.724257 -0.263890 4 1 0 -1.875157 1.185507 -1.076218 5 6 0 -0.626274 -1.499817 0.602836 6 1 0 -0.033863 -1.099877 1.436208 7 1 0 -0.646926 -2.595064 0.532924 8 6 0 -0.626275 1.499817 0.602835 9 1 0 -0.646929 2.595064 0.532922 10 1 0 -0.033864 1.099878 1.436207 11 6 0 1.820272 -0.663981 -0.354386 12 1 0 2.210044 -1.257889 0.483090 13 1 0 1.429645 -1.256931 -1.192169 14 6 0 1.820272 0.663982 -0.354385 15 1 0 1.429645 1.256934 -1.192166 16 1 0 2.210044 1.257888 0.483092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104941 0.000000 3 C 1.448516 2.157625 0.000000 4 H 2.157625 2.371016 1.104941 0.000000 5 C 1.336655 2.116061 2.476219 3.404394 0.000000 6 H 2.144016 3.116083 2.789836 3.863370 1.097912 7 H 2.131193 2.466724 3.472746 4.288427 1.097670 8 C 2.476219 3.404394 1.336655 2.116061 2.999634 9 H 3.472746 4.288427 2.131193 2.466724 4.095530 10 H 2.789836 3.863370 2.144016 3.116083 2.793541 11 C 3.107191 3.801214 3.402677 4.194979 2.756897 12 H 3.613611 4.373275 4.086848 5.009041 2.849134 13 H 2.918018 3.307606 3.486574 4.111042 2.740043 14 C 3.402678 4.194979 3.107192 3.801214 3.403511 15 H 3.486575 4.111044 2.918018 3.307607 3.879241 16 H 4.086849 5.009042 3.613612 4.373278 3.957774 6 7 8 9 10 6 H 0.000000 7 H 1.851312 0.000000 8 C 2.793541 4.095530 0.000000 9 H 3.852838 5.190128 1.097670 0.000000 10 H 2.199755 3.852838 1.097912 1.851312 0.000000 11 C 2.614201 3.256297 3.403511 4.182795 3.123338 12 H 2.443055 3.154806 3.957776 4.796877 3.391551 13 H 3.012455 3.013087 3.879240 4.703824 3.821618 14 C 3.123337 4.182794 2.756898 3.256297 2.614201 15 H 3.821618 4.703825 2.740042 3.013085 3.012453 16 H 3.391549 4.796875 2.849136 3.154808 2.443055 11 12 13 14 15 11 C 0.000000 12 H 1.098187 0.000000 13 H 1.098207 1.848111 0.000000 14 C 1.327963 2.132340 2.131755 0.000000 15 H 2.131755 3.120871 2.513864 1.098207 0.000000 16 H 2.132340 2.515778 3.120871 1.098187 1.848111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571880 2.8999703 1.9860941 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1445680624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000216 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812705782655E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.25D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001488755 0.000000876 0.000306159 2 1 -0.000176788 0.000008525 0.000070489 3 6 -0.001488755 -0.000000877 0.000306158 4 1 -0.000176788 -0.000008525 0.000070489 5 6 -0.001309053 -0.000125573 0.000085066 6 1 -0.000037765 -0.000027794 -0.000071742 7 1 -0.000166992 0.000000947 0.000036748 8 6 -0.001309054 0.000125573 0.000085066 9 1 -0.000166991 -0.000000948 0.000036748 10 1 -0.000037766 0.000027795 -0.000071742 11 6 0.002727414 -0.000002627 -0.000374309 12 1 0.000272616 0.000002434 -0.000053053 13 1 0.000179324 0.000004291 0.000000643 14 6 0.002727415 0.000002628 -0.000374308 15 1 0.000179324 -0.000004291 0.000000643 16 1 0.000272616 -0.000002434 -0.000053053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727415 RMS 0.000701423 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 = 0.005073182 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73826 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296125 -0.724323 -0.261478 2 1 0 -1.891485 -1.185111 -1.070317 3 6 0 -1.296125 0.724322 -0.261478 4 1 0 -1.891486 1.185109 -1.070318 5 6 0 -0.635558 -1.500567 0.602995 6 1 0 -0.035158 -1.101117 1.430863 7 1 0 -0.660727 -2.595867 0.535347 8 6 0 -0.635559 1.500567 0.602994 9 1 0 -0.660729 2.595867 0.535345 10 1 0 -0.035160 1.101118 1.430863 11 6 0 1.840101 -0.663880 -0.356861 12 1 0 2.233473 -1.257754 0.478956 13 1 0 1.444357 -1.256951 -1.192161 14 6 0 1.840101 0.663881 -0.356859 15 1 0 1.444357 1.256954 -1.192158 16 1 0 2.233473 1.257753 0.478959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104989 0.000000 3 C 1.448645 2.157454 0.000000 4 H 2.157454 2.370220 1.104989 0.000000 5 C 1.336494 2.115854 2.476650 3.404437 0.000000 6 H 2.143835 3.115912 2.790391 3.863766 1.097910 7 H 2.131042 2.466405 3.473085 4.288206 1.097676 8 C 2.476650 3.404437 1.336494 2.115854 3.001134 9 H 3.473085 4.288206 2.131042 2.466405 4.097071 10 H 2.790391 3.863766 2.143835 3.115912 2.795462 11 C 3.138257 3.834767 3.431051 4.225224 2.783928 12 H 3.645661 4.406904 4.115207 5.038165 2.881958 13 H 2.942805 3.338839 3.507400 4.135982 2.758256 14 C 3.431052 4.225225 3.138258 3.834767 3.425645 15 H 3.507401 4.135985 2.942806 3.338840 3.892627 16 H 4.115207 5.038166 3.645663 4.406906 3.981840 6 7 8 9 10 6 H 0.000000 7 H 1.851369 0.000000 8 C 2.795462 4.097071 0.000000 9 H 3.854995 5.191735 1.097676 0.000000 10 H 2.202234 3.854995 1.097910 1.851369 0.000000 11 C 2.627495 3.283709 3.425645 4.204299 3.134928 12 H 2.465228 3.189062 3.981842 4.819749 3.408386 13 H 3.015544 3.034527 3.892626 4.718037 3.824880 14 C 3.134927 4.204299 2.783928 3.283710 2.627495 15 H 3.824880 4.718038 2.758255 3.034525 3.015542 16 H 3.408383 4.819747 2.881959 3.189065 2.465228 11 12 13 14 15 11 C 0.000000 12 H 1.098188 0.000000 13 H 1.098214 1.848063 0.000000 14 C 1.327760 2.132137 2.131651 0.000000 15 H 2.131651 3.120750 2.513905 1.098214 0.000000 16 H 2.132137 2.515507 3.120750 1.098188 1.848063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584996 2.8489006 1.9607189 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8696284326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000272 0.000000 -0.000037 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809093492283E-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=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-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 -0.001451811 -0.000001157 0.000308881 2 1 -0.000173981 0.000007911 0.000076421 3 6 -0.001451813 0.000001156 0.000308883 4 1 -0.000173982 -0.000007910 0.000076421 5 6 -0.001108564 -0.000083196 -0.000005532 6 1 -0.000027433 -0.000022673 -0.000079438 7 1 -0.000136836 0.000001191 0.000023654 8 6 -0.001108563 0.000083195 -0.000005534 9 1 -0.000136837 -0.000001191 0.000023655 10 1 -0.000027431 0.000022673 -0.000079438 11 6 0.002483949 -0.000005016 -0.000284036 12 1 0.000253294 0.000002941 -0.000048222 13 1 0.000161382 0.000004535 0.000008271 14 6 0.002483949 0.000005017 -0.000284036 15 1 0.000161382 -0.000004535 0.000008271 16 1 0.000253295 -0.000002941 -0.000048222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483949 RMS 0.000640488 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 = 0.005723854 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.98765 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307879 -0.724376 -0.258853 2 1 0 -1.909119 -1.184793 -1.063601 3 6 0 -1.307880 0.724374 -0.258853 4 1 0 -1.909120 1.184790 -1.063601 5 6 0 -0.644168 -1.501147 0.602523 6 1 0 -0.035557 -1.102086 1.424569 7 1 0 -0.673174 -2.596479 0.536884 8 6 0 -0.644169 1.501147 0.602522 9 1 0 -0.673177 2.596479 0.536883 10 1 0 -0.035558 1.102087 1.424569 11 6 0 1.859811 -0.663791 -0.358893 12 1 0 2.257387 -1.257623 0.474968 13 1 0 1.458712 -1.256969 -1.191570 14 6 0 1.859811 0.663792 -0.358891 15 1 0 1.458712 1.256971 -1.191568 16 1 0 2.257387 1.257622 0.474971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105030 0.000000 3 C 1.448750 2.157319 0.000000 4 H 2.157319 2.369583 1.105030 0.000000 5 C 1.336359 2.115691 2.476980 3.404458 0.000000 6 H 2.143684 3.115777 2.790820 3.864070 1.097915 7 H 2.130920 2.466165 3.473344 4.288020 1.097681 8 C 2.476980 3.404458 1.336359 2.115691 3.002293 9 H 3.473344 4.288020 2.130920 2.466165 4.098254 10 H 2.790820 3.864070 2.143684 3.115777 2.796961 11 C 3.169849 3.869482 3.459953 4.256608 2.809874 12 H 3.678854 4.442102 4.144627 5.068763 2.914548 13 H 2.967767 3.371034 3.528415 4.161833 2.774976 14 C 3.459954 4.256608 3.169849 3.869483 3.446910 15 H 3.528416 4.161835 2.967768 3.371035 3.904879 16 H 4.144627 5.068763 3.678856 4.442104 4.005758 6 7 8 9 10 6 H 0.000000 7 H 1.851419 0.000000 8 C 2.796961 4.098254 0.000000 9 H 3.856673 5.192959 1.097681 0.000000 10 H 2.204173 3.856673 1.097915 1.851419 0.000000 11 C 2.639178 3.309640 3.446910 4.224666 3.145073 12 H 2.486669 3.222508 4.005759 4.842121 3.424553 13 H 3.016788 3.053978 3.904878 4.730915 3.826508 14 C 3.145072 4.224665 2.809875 3.309640 2.639177 15 H 3.826508 4.730916 2.774975 3.053976 3.016786 16 H 3.424551 4.842119 2.914550 3.222511 2.486669 11 12 13 14 15 11 C 0.000000 12 H 1.098192 0.000000 13 H 1.098222 1.848034 0.000000 14 C 1.327583 2.131953 2.131562 0.000000 15 H 2.131562 3.120642 2.513940 1.098222 0.000000 16 H 2.131953 2.515245 3.120642 1.098192 1.848034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613032 2.7994345 1.9357904 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6029131201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000316 0.000000 -0.000047 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805770459106E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.20D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001408712 -0.000004620 0.000311647 2 1 -0.000169903 0.000007962 0.000081983 3 6 -0.001408712 0.000004620 0.000311647 4 1 -0.000169902 -0.000007962 0.000081984 5 6 -0.000951902 -0.000055168 -0.000077455 6 1 -0.000019415 -0.000019856 -0.000086829 7 1 -0.000114509 0.000001326 0.000013739 8 6 -0.000951902 0.000055168 -0.000077454 9 1 -0.000114509 -0.000001327 0.000013739 10 1 -0.000019416 0.000019856 -0.000086829 11 6 0.002281588 -0.000007150 -0.000213138 12 1 0.000237426 0.000003599 -0.000045350 13 1 0.000145427 0.000004997 0.000015401 14 6 0.002281588 0.000007151 -0.000213138 15 1 0.000145427 -0.000004997 0.000015401 16 1 0.000237426 -0.000003599 -0.000045350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281588 RMS 0.000591080 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 = 0.006730540 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23705 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320150 -0.724419 -0.256032 2 1 0 -1.927877 -1.184526 -1.056120 3 6 0 -1.320151 0.724418 -0.256032 4 1 0 -1.927878 1.184524 -1.056121 5 6 0 -0.652170 -1.501616 0.601472 6 1 0 -0.035082 -1.102886 1.417350 7 1 0 -0.684510 -2.596967 0.537639 8 6 0 -0.652171 1.501616 0.601471 9 1 0 -0.684513 2.596967 0.537638 10 1 0 -0.035083 1.102887 1.417350 11 6 0 1.879361 -0.663713 -0.360520 12 1 0 2.281774 -1.257499 0.471058 13 1 0 1.472558 -1.256984 -1.190374 14 6 0 1.879361 0.663714 -0.360519 15 1 0 1.472558 1.256987 -1.190371 16 1 0 2.281775 1.257498 0.471060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105066 0.000000 3 C 1.448837 2.157206 0.000000 4 H 2.157206 2.369050 1.105066 0.000000 5 C 1.336243 2.115557 2.477244 3.404466 0.000000 6 H 2.143559 3.115668 2.791174 3.864321 1.097926 7 H 2.130818 2.465972 3.473550 4.287855 1.097686 8 C 2.477244 3.404466 1.336243 2.115557 3.003232 9 H 3.473550 4.287855 2.130818 2.465972 4.099207 10 H 2.791174 3.864321 2.143559 3.115668 2.798194 11 C 3.201792 3.905146 3.489226 4.288928 2.834811 12 H 3.713044 4.478700 4.174988 5.100678 2.946969 13 H 2.992631 3.403855 3.549390 4.188310 2.790165 14 C 3.489227 4.288929 3.201793 3.905147 3.467380 15 H 3.549392 4.188313 2.992632 3.403856 3.916000 16 H 4.174988 5.100679 3.713045 4.478703 4.029609 6 7 8 9 10 6 H 0.000000 7 H 1.851466 0.000000 8 C 2.798194 4.099207 0.000000 9 H 3.858052 5.193933 1.097686 0.000000 10 H 2.205773 3.858052 1.097926 1.851466 0.000000 11 C 2.649300 3.334306 3.467380 4.244074 3.153854 12 H 2.507429 3.255373 4.029610 4.864175 3.440163 13 H 3.016115 3.071568 3.915999 4.742564 3.826512 14 C 3.153853 4.244074 2.834812 3.334306 2.649299 15 H 3.826512 4.742565 2.790164 3.071566 3.016113 16 H 3.440161 4.864173 2.946971 3.255375 2.507429 11 12 13 14 15 11 C 0.000000 12 H 1.098199 0.000000 13 H 1.098233 1.848022 0.000000 14 C 1.327427 2.131787 2.131485 0.000000 15 H 2.131485 3.120547 2.513970 1.098233 0.000000 16 H 2.131787 2.514997 3.120547 1.098199 1.848022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653629 2.7516315 1.9113386 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3443549820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000349 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802682580864E-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=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362524 -0.000008854 0.000314032 2 1 -0.000164842 0.000008395 0.000087079 3 6 -0.001362526 0.000008853 0.000314034 4 1 -0.000164843 -0.000008395 0.000087079 5 6 -0.000827762 -0.000035651 -0.000134989 6 1 -0.000013479 -0.000018385 -0.000093621 7 1 -0.000097559 0.000001436 0.000006131 8 6 -0.000827761 0.000035650 -0.000134991 9 1 -0.000097559 -0.000001436 0.000006131 10 1 -0.000013478 0.000018385 -0.000093621 11 6 0.002110743 -0.000009270 -0.000156779 12 1 0.000224288 0.000004453 -0.000044178 13 1 0.000131135 0.000005703 0.000022325 14 6 0.002110743 0.000009271 -0.000156778 15 1 0.000131135 -0.000005703 0.000022325 16 1 0.000224289 -0.000004452 -0.000044178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110743 RMS 0.000550130 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008059491 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.48647 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332831 -0.724455 -0.253031 2 1 0 -1.947588 -1.184294 -1.047929 3 6 0 -1.332832 0.724454 -0.253031 4 1 0 -1.947589 1.184292 -1.047930 5 6 0 -0.659628 -1.502013 0.599891 6 1 0 -0.033792 -1.103581 1.409246 7 1 0 -0.694920 -2.597372 0.537705 8 6 0 -0.659629 1.502013 0.599890 9 1 0 -0.694923 2.597372 0.537703 10 1 0 -0.033793 1.103582 1.409245 11 6 0 1.898723 -0.663644 -0.361779 12 1 0 2.306652 -1.257384 0.467151 13 1 0 1.485762 -1.256996 -1.188545 14 6 0 1.898723 0.663645 -0.361777 15 1 0 1.485762 1.256998 -1.188543 16 1 0 2.306652 1.257383 0.467154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105098 0.000000 3 C 1.448910 2.157107 0.000000 4 H 2.157107 2.368587 1.105098 0.000000 5 C 1.336142 2.115443 2.477466 3.404467 0.000000 6 H 2.143456 3.115580 2.791484 3.864543 1.097941 7 H 2.130730 2.465806 3.473719 4.287703 1.097690 8 C 2.477466 3.404467 1.336142 2.115443 3.004027 9 H 3.473719 4.287703 2.130730 2.465806 4.100009 10 H 2.791484 3.864543 2.143456 3.115580 2.799259 11 C 3.233955 3.941572 3.518748 4.322012 2.858816 12 H 3.748135 4.516566 4.206208 5.133792 2.979308 13 H 3.017160 3.436997 3.570126 4.215158 2.803789 14 C 3.518749 4.322013 3.233956 3.941573 3.487125 15 H 3.570128 4.215161 3.017161 3.436999 3.925982 16 H 4.206209 5.133793 3.748136 4.516569 4.053481 6 7 8 9 10 6 H 0.000000 7 H 1.851509 0.000000 8 C 2.799259 4.100009 0.000000 9 H 3.859240 5.194744 1.097690 0.000000 10 H 2.207163 3.859240 1.097941 1.851509 0.000000 11 C 2.657947 3.357880 3.487125 4.262662 3.161365 12 H 2.527622 3.287854 4.053482 4.886059 3.455341 13 H 3.013486 3.087381 3.925982 4.753048 3.824903 14 C 3.161364 4.262662 2.858816 3.357881 2.657947 15 H 3.824903 4.753049 2.803788 3.087379 3.013484 16 H 3.455339 4.886057 2.979310 3.287856 2.527622 11 12 13 14 15 11 C 0.000000 12 H 1.098207 0.000000 13 H 1.098247 1.848024 0.000000 14 C 1.327289 2.131638 2.131418 0.000000 15 H 2.131418 3.120465 2.513994 1.098247 0.000000 16 H 2.131638 2.514767 3.120465 1.098207 1.848024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705085 2.7054940 1.8873827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0938121356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000375 0.000000 -0.000064 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799790396004E-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=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.16D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001315147 -0.000013435 0.000315799 2 1 -0.000159079 0.000009027 0.000091680 3 6 -0.001315147 0.000013435 0.000315799 4 1 -0.000159079 -0.000009028 0.000091680 5 6 -0.000727661 -0.000021049 -0.000181528 6 1 -0.000009270 -0.000017657 -0.000099731 7 1 -0.000084332 0.000001561 0.000000220 8 6 -0.000727662 0.000021048 -0.000181528 9 1 -0.000084331 -0.000001561 0.000000220 10 1 -0.000009271 0.000017657 -0.000099731 11 6 0.001964004 -0.000011580 -0.000111226 12 1 0.000213267 0.000005553 -0.000044550 13 1 0.000118220 0.000006688 0.000029336 14 6 0.001964004 0.000011581 -0.000111226 15 1 0.000118219 -0.000006688 0.000029336 16 1 0.000213267 -0.000005552 -0.000044550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964004 RMS 0.000515423 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 = 0.009677426 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73590 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345837 -0.724486 -0.249866 2 1 0 -1.968106 -1.184087 -1.039077 3 6 0 -1.345838 0.724485 -0.249866 4 1 0 -1.968106 1.184085 -1.039078 5 6 0 -0.666597 -1.502362 0.597826 6 1 0 -0.031751 -1.104206 1.400296 7 1 0 -0.704545 -2.597721 0.537160 8 6 0 -0.666599 1.502362 0.597825 9 1 0 -0.704548 2.597721 0.537158 10 1 0 -0.031752 1.104207 1.400295 11 6 0 1.917880 -0.663583 -0.362700 12 1 0 2.332059 -1.257279 0.463170 13 1 0 1.498199 -1.257004 -1.186047 14 6 0 1.917880 0.663584 -0.362698 15 1 0 1.498199 1.257007 -1.186044 16 1 0 2.332060 1.257278 0.463173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105127 0.000000 3 C 1.448970 2.157016 0.000000 4 H 2.157016 2.368172 1.105127 0.000000 5 C 1.336053 2.115343 2.477659 3.404464 0.000000 6 H 2.143372 3.115508 2.791768 3.864750 1.097960 7 H 2.130651 2.465658 3.473862 4.287560 1.097694 8 C 2.477659 3.404464 1.336053 2.115343 3.004723 9 H 3.473862 4.287560 2.130651 2.465658 4.100707 10 H 2.791768 3.864750 2.143372 3.115508 2.800212 11 C 3.266235 3.978605 3.548425 4.355715 2.881958 12 H 3.784073 4.555603 4.238246 5.168020 3.011667 13 H 3.041143 3.470185 3.590442 4.242144 2.815803 14 C 3.548425 4.355716 3.266236 3.978606 3.506202 15 H 3.590444 4.242147 3.041144 3.470186 3.934800 16 H 4.238247 5.168021 3.784075 4.555606 4.077460 6 7 8 9 10 6 H 0.000000 7 H 1.851551 0.000000 8 C 2.800212 4.100707 0.000000 9 H 3.860301 5.195442 1.097694 0.000000 10 H 2.208414 3.860301 1.097960 1.851551 0.000000 11 C 2.665213 3.380495 3.506202 4.280534 3.167696 12 H 2.547398 3.320125 4.077462 4.907899 3.470219 13 H 3.008864 3.101459 3.934799 4.762398 3.821680 14 C 3.167695 4.280534 2.881958 3.380496 2.665213 15 H 3.821679 4.762399 2.815801 3.101457 3.008862 16 H 3.470217 4.907898 3.011669 3.320127 2.547398 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 1.327168 2.131506 2.131360 0.000000 15 H 2.131360 3.120395 2.514011 1.098263 0.000000 16 H 2.131506 2.514556 3.120395 1.098216 1.848037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766246 2.6609941 1.8639349 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8511441886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000395 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797064749758E-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=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001267673 -0.000018118 0.000316892 2 1 -0.000152832 0.000009752 0.000095814 3 6 -0.001267674 0.000018117 0.000316894 4 1 -0.000152833 -0.000009752 0.000095814 5 6 -0.000645391 -0.000009302 -0.000219739 6 1 -0.000006446 -0.000017328 -0.000105193 7 1 -0.000073722 0.000001718 -0.000004440 8 6 -0.000645390 0.000009302 -0.000219740 9 1 -0.000073723 -0.000001718 -0.000004439 10 1 -0.000006444 0.000017328 -0.000105194 11 6 0.001835757 -0.000014271 -0.000073667 12 1 0.000203849 0.000006967 -0.000046407 13 1 0.000106458 0.000008008 0.000036739 14 6 0.001835757 0.000014272 -0.000073666 15 1 0.000106459 -0.000008008 0.000036739 16 1 0.000203849 -0.000006967 -0.000046407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835757 RMS 0.000485381 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 = 0.011578464 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98533 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359099 -0.724511 -0.246551 2 1 0 -1.989301 -1.183898 -1.029606 3 6 0 -1.359100 0.724510 -0.246551 4 1 0 -1.989302 1.183896 -1.029606 5 6 0 -0.673124 -1.502673 0.595311 6 1 0 -0.029025 -1.104781 1.390535 7 1 0 -0.713490 -2.598028 0.536069 8 6 0 -0.673126 1.502673 0.595310 9 1 0 -0.713492 2.598028 0.536068 10 1 0 -0.029026 1.104782 1.390535 11 6 0 1.936819 -0.663530 -0.363307 12 1 0 2.358054 -1.257183 0.459031 13 1 0 1.509746 -1.257009 -1.182828 14 6 0 1.936819 0.663531 -0.363306 15 1 0 1.509746 1.257012 -1.182825 16 1 0 2.358054 1.257182 0.459034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105155 0.000000 3 C 1.449021 2.156931 0.000000 4 H 2.156931 2.367795 1.105155 0.000000 5 C 1.335975 2.115253 2.477830 3.404458 0.000000 6 H 2.143304 3.115449 2.792034 3.864947 1.097982 7 H 2.130580 2.465521 3.473984 4.287422 1.097698 8 C 2.477830 3.404458 1.335975 2.115253 3.005346 9 H 3.473984 4.287422 2.130580 2.465521 4.101328 10 H 2.792034 3.864947 2.143304 3.115449 2.801083 11 C 3.298549 4.016112 3.578179 4.389916 2.904292 12 H 3.820839 4.595749 4.271087 5.203308 3.044155 13 H 3.064382 3.503163 3.610167 4.269055 2.826137 14 C 3.578179 4.389917 3.298550 4.016113 3.524654 15 H 3.610168 4.269057 3.064383 3.503165 3.942404 16 H 4.271087 5.203309 3.820841 4.595751 4.101636 6 7 8 9 10 6 H 0.000000 7 H 1.851592 0.000000 8 C 2.801083 4.101328 0.000000 9 H 3.861270 5.196056 1.097698 0.000000 10 H 2.209563 3.861270 1.097982 1.851592 0.000000 11 C 2.671181 3.402249 3.524655 4.297765 3.172922 12 H 2.566919 3.352340 4.101637 4.929806 3.484929 13 H 3.002197 3.113795 3.942404 4.770608 3.816814 14 C 3.172921 4.297764 2.904292 3.402249 2.671180 15 H 3.816814 4.770609 2.826136 3.113793 3.002195 16 H 3.484927 4.929804 3.044156 3.352342 2.566919 11 12 13 14 15 11 C 0.000000 12 H 1.098228 0.000000 13 H 1.098282 1.848061 0.000000 14 C 1.327061 2.131389 2.131310 0.000000 15 H 2.131310 3.120336 2.514020 1.098282 0.000000 16 H 2.131389 2.514366 3.120336 1.098228 1.848061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836381 2.6180921 1.8410034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6162564325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000410 0.000000 -0.000077 Rot= 1.000000 0.000000 -0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794483651214E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220692 -0.000022778 0.000317379 2 1 -0.000146263 0.000010513 0.000099538 3 6 -0.001220692 0.000022778 0.000317379 4 1 -0.000146262 -0.000010514 0.000099539 5 6 -0.000576468 0.000000723 -0.000251702 6 1 -0.000004704 -0.000017214 -0.000110094 7 1 -0.000064994 0.000001908 -0.000008179 8 6 -0.000576468 -0.000000723 -0.000251702 9 1 -0.000064993 -0.000001908 -0.000008179 10 1 -0.000004706 0.000017214 -0.000110094 11 6 0.001721812 -0.000017550 -0.000042006 12 1 0.000195609 0.000008783 -0.000049795 13 1 0.000095700 0.000009745 0.000044857 14 6 0.001721812 0.000017551 -0.000042005 15 1 0.000095700 -0.000009745 0.000044857 16 1 0.000195608 -0.000008783 -0.000049795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721812 RMS 0.000458891 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013797472 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23477 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372561 -0.724533 -0.243097 2 1 0 -2.011069 -1.183725 -1.019545 3 6 0 -1.372562 0.724532 -0.243097 4 1 0 -2.011070 1.183723 -1.019546 5 6 0 -0.679245 -1.502955 0.592375 6 1 0 -0.025672 -1.105314 1.379993 7 1 0 -0.721832 -2.598302 0.534483 8 6 0 -0.679246 1.502955 0.592374 9 1 0 -0.721834 2.598302 0.534482 10 1 0 -0.025673 1.105315 1.379992 11 6 0 1.955526 -0.663482 -0.363619 12 1 0 2.384708 -1.257098 0.454645 13 1 0 1.520271 -1.257009 -1.178820 14 6 0 1.955526 0.663483 -0.363618 15 1 0 1.520271 1.257012 -1.178817 16 1 0 2.384709 1.257097 0.454647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105180 0.000000 3 C 1.449065 2.156852 0.000000 4 H 2.156852 2.367448 1.105180 0.000000 5 C 1.335905 2.115171 2.477983 3.404451 0.000000 6 H 2.143251 3.115403 2.792287 3.865137 1.098007 7 H 2.130514 2.465393 3.474091 4.287290 1.097702 8 C 2.477983 3.404451 1.335905 2.115171 3.005910 9 H 3.474091 4.287290 2.130514 2.465393 4.101887 10 H 2.792287 3.865137 2.143251 3.115403 2.801887 11 C 3.330828 4.053982 3.607946 4.424510 2.925859 12 H 3.858438 4.636969 4.304739 5.239630 3.076885 13 H 3.086679 3.535690 3.629127 4.295686 2.834694 14 C 3.607946 4.424511 3.330828 4.053983 3.542512 15 H 3.629128 4.295688 3.086679 3.535691 3.948723 16 H 4.304739 5.239630 3.858439 4.636971 4.126096 6 7 8 9 10 6 H 0.000000 7 H 1.851631 0.000000 8 C 2.801887 4.101887 0.000000 9 H 3.862163 5.196604 1.097702 0.000000 10 H 2.210629 3.862163 1.098007 1.851631 0.000000 11 C 2.675918 3.423209 3.542513 4.314403 3.177101 12 H 2.586356 3.384641 4.126097 4.951877 3.499600 13 H 2.993404 3.124340 3.948722 4.777642 3.810254 14 C 3.177100 4.314403 2.925860 3.423209 2.675918 15 H 3.810253 4.777643 2.834692 3.124338 2.993402 16 H 3.499598 4.951876 3.076887 3.384644 2.586356 11 12 13 14 15 11 C 0.000000 12 H 1.098241 0.000000 13 H 1.098305 1.848096 0.000000 14 C 1.326966 2.131287 2.131266 0.000000 15 H 2.131266 3.120288 2.514021 1.098305 0.000000 16 H 2.131287 2.514195 3.120288 1.098241 1.848096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915061 2.5767475 1.8185956 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3891255907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000422 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792030025928E-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=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001174516 -0.000027370 0.000317378 2 1 -0.000139478 0.000011288 0.000102921 3 6 -0.001174517 0.000027369 0.000317380 4 1 -0.000139479 -0.000011287 0.000102921 5 6 -0.000517669 0.000009638 -0.000279021 6 1 -0.000003819 -0.000017222 -0.000114529 7 1 -0.000057643 0.000002124 -0.000011244 8 6 -0.000517667 -0.000009638 -0.000279022 9 1 -0.000057644 -0.000002124 -0.000011244 10 1 -0.000003817 0.000017222 -0.000114529 11 6 0.001619074 -0.000021651 -0.000014696 12 1 0.000188171 0.000011118 -0.000054860 13 1 0.000085879 0.000012014 0.000054050 14 6 0.001619074 0.000021652 -0.000014696 15 1 0.000085880 -0.000012014 0.000054051 16 1 0.000188171 -0.000011118 -0.000054860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619074 RMS 0.000435173 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 = 0.016417024 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.48421 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386175 -0.724552 -0.239514 2 1 0 -2.033317 -1.183566 -1.008922 3 6 0 -1.386176 0.724551 -0.239514 4 1 0 -2.033319 1.183564 -1.008922 5 6 0 -0.684985 -1.503212 0.589036 6 1 0 -0.021740 -1.105810 1.368687 7 1 0 -0.729627 -2.598548 0.532439 8 6 0 -0.684986 1.503212 0.589035 9 1 0 -0.729630 2.598548 0.532438 10 1 0 -0.021741 1.105811 1.368686 11 6 0 1.973985 -0.663440 -0.363647 12 1 0 2.412109 -1.257023 0.449910 13 1 0 1.529633 -1.257005 -1.173933 14 6 0 1.973986 0.663441 -0.363645 15 1 0 1.529634 1.257008 -1.173930 16 1 0 2.412109 1.257022 0.449912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105204 0.000000 3 C 1.449102 2.156777 0.000000 4 H 2.156777 2.367129 1.105204 0.000000 5 C 1.335842 2.115098 2.478122 3.404443 0.000000 6 H 2.143211 3.115367 2.792529 3.865321 1.098034 7 H 2.130453 2.465274 3.474184 4.287164 1.097706 8 C 2.478122 3.404443 1.335842 2.115098 3.006423 9 H 3.474184 4.287164 2.130453 2.465274 4.102393 10 H 2.792529 3.865321 2.143211 3.115367 2.802632 11 C 3.363008 4.092113 3.637666 4.459405 2.946684 12 H 3.896895 4.679252 4.339229 5.276976 3.109977 13 H 3.107826 3.567526 3.647142 4.321832 2.841339 14 C 3.637666 4.459405 3.363009 4.092114 3.559791 15 H 3.647143 4.321834 3.107827 3.567527 3.953656 16 H 4.339229 5.276977 3.896897 4.679254 4.150932 6 7 8 9 10 6 H 0.000000 7 H 1.851670 0.000000 8 C 2.802632 4.102393 0.000000 9 H 3.862989 5.197096 1.097706 0.000000 10 H 2.211620 3.862989 1.098034 1.851670 0.000000 11 C 2.679476 3.443419 3.559791 4.330482 3.180275 12 H 2.605885 3.417163 4.150934 4.974209 3.514364 13 H 2.982371 3.133002 3.953656 4.783436 3.801917 14 C 3.180275 4.330481 2.946684 3.443419 2.679475 15 H 3.801917 4.783437 2.841338 3.133000 2.982369 16 H 3.514362 4.974208 3.109978 3.417166 2.605885 11 12 13 14 15 11 C 0.000000 12 H 1.098256 0.000000 13 H 1.098331 1.848142 0.000000 14 C 1.326882 2.131199 2.131228 0.000000 15 H 2.131228 3.120252 2.514014 1.098331 0.000000 16 H 2.131199 2.514046 3.120252 1.098256 1.848142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002082 2.5369265 1.7967190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1698148738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000431 0.000000 -0.000085 Rot= 1.000000 0.000000 -0.000208 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789690110905E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001129306 -0.000031876 0.000317018 2 1 -0.000132559 0.000012063 0.000106024 3 6 -0.001129305 0.000031877 0.000317017 4 1 -0.000132557 -0.000012064 0.000106024 5 6 -0.000466689 0.000017780 -0.000302910 6 1 -0.000003604 -0.000017304 -0.000118580 7 1 -0.000051333 0.000002356 -0.000013820 8 6 -0.000466690 -0.000017781 -0.000302909 9 1 -0.000051331 -0.000002356 -0.000013820 10 1 -0.000003606 0.000017304 -0.000118581 11 6 0.001525287 -0.000026869 0.000009393 12 1 0.000181176 0.000014125 -0.000061851 13 1 0.000077028 0.000014968 0.000064726 14 6 0.001525286 0.000026870 0.000009394 15 1 0.000077028 -0.000014968 0.000064726 16 1 0.000181176 -0.000014125 -0.000061851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525287 RMS 0.000413692 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 = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019575219 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.73365 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399898 -0.724568 -0.235810 2 1 0 -2.055963 -1.183419 -0.997755 3 6 0 -1.399899 0.724567 -0.235811 4 1 0 -2.055964 1.183417 -0.997755 5 6 0 -0.690364 -1.503445 0.585308 6 1 0 -0.017273 -1.106270 1.356634 7 1 0 -0.736916 -2.598770 0.529964 8 6 0 -0.690366 1.503445 0.585307 9 1 0 -0.736918 2.598769 0.529962 10 1 0 -0.017274 1.106271 1.356634 11 6 0 1.992179 -0.663403 -0.363397 12 1 0 2.440350 -1.256958 0.444712 13 1 0 1.537677 -1.256997 -1.168057 14 6 0 1.992179 0.663404 -0.363396 15 1 0 1.537678 1.257000 -1.168054 16 1 0 2.440351 1.256958 0.444715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105226 0.000000 3 C 1.449135 2.156708 0.000000 4 H 2.156708 2.366835 1.105226 0.000000 5 C 1.335785 2.115033 2.478248 3.404435 0.000000 6 H 2.143182 3.115342 2.792758 3.865499 1.098064 7 H 2.130396 2.465163 3.474266 4.287044 1.097709 8 C 2.478248 3.404435 1.335785 2.115033 3.006890 9 H 3.474266 4.287044 2.130396 2.465163 4.102852 10 H 2.792758 3.865499 2.143182 3.115342 2.803322 11 C 3.395027 4.130409 3.667278 4.494510 2.966774 12 H 3.936249 4.722600 4.374593 5.315354 3.143548 13 H 3.127605 3.598426 3.664018 4.347284 2.845908 14 C 3.667279 4.494510 3.395027 4.130410 3.576495 15 H 3.664020 4.347286 3.127606 3.598427 3.957083 16 H 4.374593 5.315354 3.936251 4.722603 4.176238 6 7 8 9 10 6 H 0.000000 7 H 1.851709 0.000000 8 C 2.803322 4.102852 0.000000 9 H 3.863754 5.197539 1.097709 0.000000 10 H 2.212542 3.863754 1.098064 1.851709 0.000000 11 C 2.681891 3.462903 3.576495 4.346014 3.182476 12 H 2.625685 3.450036 4.176240 4.996893 3.529359 13 H 2.968949 3.139650 3.957082 4.787900 3.791698 14 C 3.182475 4.346013 2.966775 3.462903 2.681890 15 H 3.791697 4.787901 2.845907 3.139649 2.968947 16 H 3.529356 4.996891 3.143550 3.450038 2.625685 11 12 13 14 15 11 C 0.000000 12 H 1.098274 0.000000 13 H 1.098363 1.848200 0.000000 14 C 1.326808 2.131124 2.131195 0.000000 15 H 2.131195 3.120228 2.513997 1.098363 0.000000 16 H 2.131124 2.513916 3.120228 1.098274 1.848200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097395 2.4986050 1.7753835 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9584805823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000438 0.000000 -0.000089 Rot= 1.000000 0.000000 -0.000221 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787452304108E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.80D-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 -0.001085150 -0.000036299 0.000316399 2 1 -0.000125555 0.000012835 0.000108888 3 6 -0.001085152 0.000036297 0.000316401 4 1 -0.000125556 -0.000012834 0.000108887 5 6 -0.000421909 0.000025339 -0.000324257 6 1 -0.000003933 -0.000017432 -0.000122298 7 1 -0.000045821 0.000002597 -0.000016041 8 6 -0.000421906 -0.000025339 -0.000324258 9 1 -0.000045822 -0.000002596 -0.000016041 10 1 -0.000003931 0.000017432 -0.000122298 11 6 0.001438828 -0.000033555 0.000031079 12 1 0.000174248 0.000017999 -0.000071119 13 1 0.000069290 0.000018802 0.000077348 14 6 0.001438829 0.000033556 0.000031079 15 1 0.000069291 -0.000018802 0.000077348 16 1 0.000174249 -0.000017999 -0.000071119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438829 RMS 0.000394092 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 = 0.023473325 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98309 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413688 -0.724582 -0.231994 2 1 0 -2.078927 -1.183284 -0.986064 3 6 0 -1.413688 0.724581 -0.231994 4 1 0 -2.078928 1.183281 -0.986064 5 6 0 -0.695396 -1.503657 0.581201 6 1 0 -0.012310 -1.106697 1.343849 7 1 0 -0.743726 -2.598969 0.527075 8 6 0 -0.695397 1.503657 0.581200 9 1 0 -0.743728 2.598969 0.527074 10 1 0 -0.012311 1.106698 1.343848 11 6 0 2.010082 -0.663371 -0.362873 12 1 0 2.469536 -1.256904 0.438920 13 1 0 1.544236 -1.256983 -1.161058 14 6 0 2.010082 0.663372 -0.362872 15 1 0 1.544236 1.256986 -1.161056 16 1 0 2.469536 1.256903 0.438923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105247 0.000000 3 C 1.449163 2.156643 0.000000 4 H 2.156643 2.366565 1.105247 0.000000 5 C 1.335735 2.114974 2.478362 3.404427 0.000000 6 H 2.143164 3.115327 2.792977 3.865670 1.098096 7 H 2.130343 2.465059 3.474338 4.286931 1.097713 8 C 2.478362 3.404427 1.335735 2.114974 3.007315 9 H 3.474338 4.286931 2.130343 2.465059 4.103268 10 H 2.792977 3.865670 2.143164 3.115327 2.803960 11 C 3.426817 4.168773 3.696721 4.529734 2.986129 12 H 3.976546 4.767023 4.410877 5.354775 3.177723 13 H 3.145779 3.628135 3.679548 4.371822 2.848204 14 C 3.696721 4.529735 3.426818 4.168774 3.592617 15 H 3.679549 4.371824 3.145779 3.628136 3.958858 16 H 4.410878 5.354775 3.976548 4.767026 4.202110 6 7 8 9 10 6 H 0.000000 7 H 1.851746 0.000000 8 C 2.803960 4.103268 0.000000 9 H 3.864460 5.197938 1.097713 0.000000 10 H 2.213395 3.864460 1.098096 1.851746 0.000000 11 C 2.683190 3.481667 3.592618 4.361002 3.183727 12 H 2.645944 3.483384 4.202112 5.020019 3.544725 13 H 2.952962 3.144120 3.958858 4.790922 3.779469 14 C 3.183726 4.361001 2.986129 3.481668 2.683190 15 H 3.779468 4.790923 2.848202 3.144118 2.952960 16 H 3.544723 5.020017 3.177724 3.483386 2.645944 11 12 13 14 15 11 C 0.000000 12 H 1.098295 0.000000 13 H 1.098402 1.848272 0.000000 14 C 1.326743 2.131063 2.131168 0.000000 15 H 2.131168 3.120216 2.513969 1.098402 0.000000 16 H 2.131063 2.513807 3.120216 1.098295 1.848272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201056 2.4617689 1.7546021 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7553686650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000442 0.000000 -0.000091 Rot= 1.000000 0.000000 -0.000234 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785306331631E-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=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001042102 -0.000040618 0.000315582 2 1 -0.000118520 0.000013591 0.000111521 3 6 -0.001042101 0.000040619 0.000315581 4 1 -0.000118518 -0.000013591 0.000111522 5 6 -0.000382213 0.000032408 -0.000343666 6 1 -0.000004692 -0.000017578 -0.000125684 7 1 -0.000040948 0.000002836 -0.000018005 8 6 -0.000382213 -0.000032410 -0.000343666 9 1 -0.000040947 -0.000002837 -0.000018005 10 1 -0.000004695 0.000017578 -0.000125684 11 6 0.001358580 -0.000042143 0.000050920 12 1 0.000166955 0.000022980 -0.000083110 13 1 0.000062941 0.000023762 0.000092441 14 6 0.001358579 0.000042143 0.000050922 15 1 0.000062940 -0.000023762 0.000092441 16 1 0.000166954 -0.000022979 -0.000083110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358580 RMS 0.000376151 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 37 Maximum DWI gradient std dev = 0.028381132 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23253 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427502 -0.724595 -0.228074 2 1 0 -2.102127 -1.183159 -0.973871 3 6 0 -1.427502 0.724594 -0.228075 4 1 0 -2.102128 1.183157 -0.973872 5 6 0 -0.700089 -1.503850 0.576724 6 1 0 -0.006895 -1.107090 1.330351 7 1 0 -0.750076 -2.599148 0.523787 8 6 0 -0.700091 1.503850 0.576723 9 1 0 -0.750078 2.599148 0.523785 10 1 0 -0.006896 1.107091 1.330351 11 6 0 2.027666 -0.663342 -0.362077 12 1 0 2.499769 -1.256860 0.432381 13 1 0 1.549133 -1.256963 -1.152779 14 6 0 2.027666 0.663343 -0.362075 15 1 0 1.549133 1.256966 -1.152777 16 1 0 2.499769 1.256859 0.432384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105267 0.000000 3 C 1.449188 2.156584 0.000000 4 H 2.156584 2.366317 1.105267 0.000000 5 C 1.335690 2.114923 2.478465 3.404419 0.000000 6 H 2.143156 3.115321 2.793185 3.865835 1.098131 7 H 2.130294 2.464964 3.474401 4.286824 1.097716 8 C 2.478465 3.404419 1.335690 2.114923 3.007699 9 H 3.474401 4.286824 2.130294 2.464964 4.103644 10 H 2.793185 3.865835 2.143156 3.115321 2.804547 11 C 3.458307 4.207100 3.725924 4.564981 3.004737 12 H 4.017830 4.812528 4.448125 5.395247 3.212620 13 H 3.162096 3.656386 3.693509 4.395214 2.848006 14 C 3.725924 4.564981 3.458308 4.207101 3.608146 15 H 3.693510 4.395216 3.162097 3.656387 3.958823 16 H 4.448125 5.395247 4.017831 4.812530 4.228645 6 7 8 9 10 6 H 0.000000 7 H 1.851784 0.000000 8 C 2.804547 4.103644 0.000000 9 H 3.865110 5.198297 1.097716 0.000000 10 H 2.214181 3.865110 1.098131 1.851784 0.000000 11 C 2.683405 3.499707 3.608146 4.375438 3.184051 12 H 2.666860 3.517326 4.228646 5.043675 3.560615 13 H 2.934216 3.146220 3.958822 4.792373 3.765092 14 C 3.184051 4.375437 3.004737 3.499707 2.683404 15 H 3.765091 4.792374 2.848004 3.146218 2.934214 16 H 3.560613 5.043673 3.212622 3.517329 2.666860 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098449 1.848362 0.000000 14 C 1.326685 2.131014 2.131146 0.000000 15 H 2.131146 3.120217 2.513930 1.098449 0.000000 16 H 2.131014 2.513719 3.120217 1.098321 1.848362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313165 2.4264131 1.7343912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5608023014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000445 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000247 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783242696339E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000188 -0.000044797 0.000314551 2 1 -0.000111498 0.000014316 0.000113888 3 6 -0.001000188 0.000044795 0.000314552 4 1 -0.000111500 -0.000014315 0.000113887 5 6 -0.000346902 0.000039008 -0.000361467 6 1 -0.000005801 -0.000017710 -0.000128676 7 1 -0.000036599 0.000003067 -0.000019779 8 6 -0.000346900 -0.000039008 -0.000361468 9 1 -0.000036600 -0.000003067 -0.000019779 10 1 -0.000005799 0.000017710 -0.000128676 11 6 0.001283806 -0.000053137 0.000069264 12 1 0.000158775 0.000029354 -0.000098345 13 1 0.000058407 0.000030138 0.000110565 14 6 0.001283804 0.000053138 0.000069263 15 1 0.000058407 -0.000030138 0.000110566 16 1 0.000158775 -0.000029353 -0.000098344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283806 RMS 0.000359755 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 = 0.034628969 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48196 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441293 -0.724606 -0.224062 2 1 0 -2.125472 -1.183046 -0.961210 3 6 0 -1.441294 0.724605 -0.224062 4 1 0 -2.125473 1.183044 -0.961211 5 6 0 -0.704454 -1.504023 0.571888 6 1 0 -0.001078 -1.107450 1.316175 7 1 0 -0.755980 -2.599309 0.520111 8 6 0 -0.704456 1.504023 0.571887 9 1 0 -0.755982 2.599309 0.520109 10 1 0 -0.001079 1.107451 1.316174 11 6 0 2.044898 -0.663317 -0.361009 12 1 0 2.531145 -1.256826 0.424920 13 1 0 1.552198 -1.256936 -1.143043 14 6 0 2.044898 0.663318 -0.361007 15 1 0 1.552198 1.256939 -1.143041 16 1 0 2.531145 1.256826 0.424923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105285 0.000000 3 C 1.449211 2.156529 0.000000 4 H 2.156529 2.366090 1.105285 0.000000 5 C 1.335649 2.114877 2.478558 3.404411 0.000000 6 H 2.143156 3.115324 2.793381 3.865993 1.098167 7 H 2.130248 2.464877 3.474457 4.286725 1.097719 8 C 2.478558 3.404411 1.335649 2.114877 3.008046 9 H 3.474457 4.286725 2.130248 2.464877 4.103982 10 H 2.793381 3.865993 2.143156 3.115324 2.805084 11 C 3.489418 4.245273 3.754812 4.600140 3.022585 12 H 4.060136 4.859103 4.486371 5.436765 3.248355 13 H 3.176302 3.682903 3.705675 4.417220 2.845087 14 C 3.754813 4.600140 3.489419 4.245274 3.623065 15 H 3.705676 4.417222 3.176302 3.682905 3.956814 16 H 4.486371 5.436766 4.060137 4.859105 4.255936 6 7 8 9 10 6 H 0.000000 7 H 1.851820 0.000000 8 C 2.805084 4.103982 0.000000 9 H 3.865703 5.198617 1.097719 0.000000 10 H 2.214901 3.865703 1.098167 1.851820 0.000000 11 C 2.682576 3.517009 3.623065 4.389308 3.183486 12 H 2.688643 3.551973 4.255937 5.067943 3.577191 13 H 2.912519 3.145748 3.956813 4.792118 3.748432 14 C 3.183485 4.389307 3.022585 3.517010 2.682576 15 H 3.748432 4.792119 2.845086 3.145746 2.912516 16 H 3.577189 5.067941 3.248356 3.551976 2.688643 11 12 13 14 15 11 C 0.000000 12 H 1.098351 0.000000 13 H 1.098506 1.848472 0.000000 14 C 1.326635 2.130979 2.131129 0.000000 15 H 2.131129 3.120234 2.513876 1.098506 0.000000 16 H 2.130979 2.513652 3.120234 1.098351 1.848472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433805 2.3925374 1.7147692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3751448300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000445 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000261 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781252283815E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959420 -0.000048737 0.000313218 2 1 -0.000104557 0.000014978 0.000115889 3 6 -0.000959418 0.000048739 0.000313215 4 1 -0.000104555 -0.000014979 0.000115889 5 6 -0.000315608 0.000045083 -0.000377708 6 1 -0.000007167 -0.000017786 -0.000131131 7 1 -0.000032710 0.000003277 -0.000021406 8 6 -0.000315611 -0.000045085 -0.000377707 9 1 -0.000032708 -0.000003277 -0.000021407 10 1 -0.000007170 0.000017785 -0.000131132 11 6 0.001214103 -0.000067087 0.000086242 12 1 0.000149076 0.000037433 -0.000117357 13 1 0.000056285 0.000038246 0.000132254 14 6 0.001214100 0.000067088 0.000086244 15 1 0.000056285 -0.000038247 0.000132254 16 1 0.000149075 -0.000037432 -0.000117357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214103 RMS 0.000344871 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042575894 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.73139 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455013 -0.724617 -0.219971 2 1 0 -2.148856 -1.182943 -0.948126 3 6 0 -1.455014 0.724615 -0.219971 4 1 0 -2.148857 1.182941 -0.948127 5 6 0 -0.708505 -1.504178 0.566713 6 1 0 0.005071 -1.107776 1.301375 7 1 0 -0.761452 -2.599451 0.516061 8 6 0 -0.708506 1.504178 0.566712 9 1 0 -0.761454 2.599451 0.516059 10 1 0 0.005070 1.107778 1.301374 11 6 0 2.061747 -0.663295 -0.359675 12 1 0 2.563744 -1.256804 0.416340 13 1 0 1.553278 -1.256901 -1.131660 14 6 0 2.061747 0.663296 -0.359674 15 1 0 1.553278 1.256904 -1.131657 16 1 0 2.563744 1.256803 0.416342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105302 0.000000 3 C 1.449232 2.156480 0.000000 4 H 2.156480 2.365884 1.105302 0.000000 5 C 1.335612 2.114838 2.478642 3.404403 0.000000 6 H 2.143164 3.115334 2.793564 3.866142 1.098205 7 H 2.130205 2.464798 3.474506 4.286634 1.097722 8 C 2.478642 3.404403 1.335612 2.114838 3.008356 9 H 3.474506 4.286634 2.130205 2.464798 4.104284 10 H 2.793564 3.866142 2.143164 3.115334 2.805571 11 C 3.520068 4.283163 3.783307 4.635088 3.039666 12 H 4.103477 4.906712 4.525630 5.479300 3.285029 13 H 3.188153 3.707419 3.715832 4.437603 2.839239 14 C 3.783308 4.635089 3.520068 4.283164 3.637365 15 H 3.715833 4.437605 3.188153 3.707420 3.952682 16 H 4.525630 5.479301 4.103478 4.906714 4.284068 6 7 8 9 10 6 H 0.000000 7 H 1.851856 0.000000 8 C 2.805571 4.104284 0.000000 9 H 3.866241 5.198903 1.097722 0.000000 10 H 2.215554 3.866241 1.098205 1.851856 0.000000 11 C 2.680777 3.533563 3.637366 4.402600 3.182091 12 H 2.711513 3.587419 4.284070 5.092896 3.594627 13 H 2.887705 3.142515 3.952681 4.790033 3.729384 14 C 3.182090 4.402599 3.039667 3.533563 2.680777 15 H 3.729384 4.790034 2.839237 3.142513 2.887703 16 H 3.594625 5.092894 3.285031 3.587421 2.711513 11 12 13 14 15 11 C 0.000000 12 H 1.098387 0.000000 13 H 1.098576 1.848606 0.000000 14 C 1.326591 2.130958 2.131117 0.000000 15 H 2.131117 3.120266 2.513805 1.098576 0.000000 16 H 2.130958 2.513607 3.120266 1.098387 1.848606 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562953 2.3601386 1.6957546 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1987394198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000444 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000275 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779326218814E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=2.78D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919787 -0.000052297 0.000311370 2 1 -0.000097769 0.000015535 0.000117359 3 6 -0.000919788 0.000052293 0.000311372 4 1 -0.000097771 -0.000015534 0.000117358 5 6 -0.000288281 0.000050498 -0.000392113 6 1 -0.000008712 -0.000017744 -0.000132814 7 1 -0.000029243 0.000003453 -0.000022901 8 6 -0.000288278 -0.000050497 -0.000392114 9 1 -0.000029246 -0.000003453 -0.000022901 10 1 -0.000008708 0.000017744 -0.000132813 11 6 0.001149350 -0.000084513 0.000101789 12 1 0.000137106 0.000047519 -0.000140587 13 1 0.000057335 0.000048385 0.000157896 14 6 0.001149349 0.000084514 0.000101788 15 1 0.000057336 -0.000048385 0.000157897 16 1 0.000137107 -0.000047518 -0.000140586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149350 RMS 0.000331536 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 = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052536657 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98082 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468607 -0.724627 -0.215820 2 1 0 -2.172157 -1.182851 -0.934689 3 6 0 -1.468608 0.724625 -0.215820 4 1 0 -2.172158 1.182848 -0.934690 5 6 0 -0.712263 -1.504315 0.561227 6 1 0 0.011457 -1.108069 1.286042 7 1 0 -0.766508 -2.599577 0.511659 8 6 0 -0.712264 1.504315 0.561226 9 1 0 -0.766510 2.599577 0.511657 10 1 0 0.011456 1.108070 1.286041 11 6 0 2.078185 -0.663275 -0.358089 12 1 0 2.597610 -1.256793 0.406424 13 1 0 1.552271 -1.256855 -1.118437 14 6 0 2.078185 0.663277 -0.358087 15 1 0 1.552271 1.256858 -1.118435 16 1 0 2.597610 1.256793 0.406427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105316 0.000000 3 C 1.449252 2.156436 0.000000 4 H 2.156436 2.365699 1.105316 0.000000 5 C 1.335580 2.114804 2.478717 3.404395 0.000000 6 H 2.143177 3.115350 2.793734 3.866281 1.098243 7 H 2.130167 2.464728 3.474549 4.286551 1.097724 8 C 2.478717 3.404395 1.335580 2.114804 3.008630 9 H 3.474549 4.286551 2.130167 2.464728 4.104550 10 H 2.793734 3.866281 2.143177 3.115350 2.806008 11 C 3.550174 4.320628 3.811331 4.669695 3.055992 12 H 4.147832 4.955273 4.565888 5.522782 3.322723 13 H 3.197451 3.729692 3.723800 4.456151 2.830304 14 C 3.811332 4.669696 3.550175 4.320629 3.651053 15 H 3.723802 4.456153 3.197451 3.729693 3.946321 16 H 4.565889 5.522783 4.147834 4.955275 4.313113 6 7 8 9 10 6 H 0.000000 7 H 1.851890 0.000000 8 C 2.806008 4.104550 0.000000 9 H 3.866723 5.199155 1.097724 0.000000 10 H 2.216139 3.866723 1.098243 1.851890 0.000000 11 C 2.678128 3.549366 3.651054 4.415309 3.179968 12 H 2.735696 3.623732 4.313114 5.118591 3.613101 13 H 2.859679 3.136375 3.946321 4.786024 3.707896 14 C 3.179967 4.415309 3.055992 3.549367 2.678127 15 H 3.707896 4.786025 2.830303 3.136374 2.859677 16 H 3.613099 5.118589 3.322725 3.623734 2.735696 11 12 13 14 15 11 C 0.000000 12 H 1.098429 0.000000 13 H 1.098659 1.848766 0.000000 14 C 1.326552 2.130950 2.131108 0.000000 15 H 2.131108 3.120316 2.513713 1.098659 0.000000 16 H 2.130950 2.513586 3.120316 1.098429 1.848766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700387 2.3291999 1.6773610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0318110806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000440 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777455963307E-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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881257 -0.000055250 0.000308682 2 1 -0.000091240 0.000015922 0.000118050 3 6 -0.000881256 0.000055253 0.000308681 4 1 -0.000091236 -0.000015923 0.000118051 5 6 -0.000265153 0.000055032 -0.000404040 6 1 -0.000010330 -0.000017512 -0.000133384 7 1 -0.000026203 0.000003578 -0.000024254 8 6 -0.000265153 -0.000055034 -0.000404040 9 1 -0.000026200 -0.000003579 -0.000024254 10 1 -0.000010335 0.000017512 -0.000133385 11 6 0.001089697 -0.000105766 0.000115597 12 1 0.000122061 0.000059821 -0.000168182 13 1 0.000062425 0.000060748 0.000187531 14 6 0.001089697 0.000105767 0.000115600 15 1 0.000062424 -0.000060748 0.000187530 16 1 0.000122059 -0.000059821 -0.000168182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089697 RMS 0.000319834 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 = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064685587 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23024 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482022 -0.724636 -0.211633 2 1 0 -2.195235 -1.182768 -0.920995 3 6 0 -1.482023 0.724635 -0.211634 4 1 0 -2.195236 1.182766 -0.920996 5 6 0 -0.715767 -1.504435 0.555477 6 1 0 0.017950 -1.108327 1.270307 7 1 0 -0.771178 -2.599687 0.506936 8 6 0 -0.715768 1.504435 0.555476 9 1 0 -0.771180 2.599687 0.506934 10 1 0 0.017949 1.108328 1.270306 11 6 0 2.094200 -0.663258 -0.356274 12 1 0 2.632739 -1.256795 0.394954 13 1 0 1.549154 -1.256796 -1.103206 14 6 0 2.094200 0.663260 -0.356272 15 1 0 1.549154 1.256799 -1.103203 16 1 0 2.632739 1.256795 0.394957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105329 0.000000 3 C 1.449271 2.156398 0.000000 4 H 2.156398 2.365535 1.105329 0.000000 5 C 1.335550 2.114773 2.478782 3.404387 0.000000 6 H 2.143194 3.115370 2.793889 3.866407 1.098282 7 H 2.130131 2.464667 3.474588 4.286477 1.097727 8 C 2.478782 3.404387 1.335550 2.114773 3.008870 9 H 3.474588 4.286477 2.130131 2.464667 4.104783 10 H 2.793889 3.866407 2.143194 3.115370 2.806394 11 C 3.579672 4.357528 3.838820 4.703825 3.071608 12 H 4.193138 5.004651 4.607090 5.567093 3.361485 13 H 3.204080 3.749551 3.729477 4.472708 2.818230 14 C 3.838820 4.703826 3.579672 4.357529 3.664164 15 H 3.729479 4.472710 3.204080 3.749551 3.937702 16 H 4.607090 5.567093 4.193139 5.004653 4.343115 6 7 8 9 10 6 H 0.000000 7 H 1.851921 0.000000 8 C 2.806395 4.104783 0.000000 9 H 3.867148 5.199374 1.097727 0.000000 10 H 2.216655 3.867148 1.098282 1.851921 0.000000 11 C 2.674820 3.564446 3.664164 4.427453 3.177278 12 H 2.761414 3.660949 4.343116 5.145061 3.632792 13 H 2.828461 3.127276 3.937702 4.780059 3.684014 14 C 3.177277 4.427453 3.071608 3.564446 2.674819 15 H 3.684013 4.780060 2.818229 3.127274 2.828459 16 H 3.632789 5.145060 3.361486 3.660951 2.761414 11 12 13 14 15 11 C 0.000000 12 H 1.098478 0.000000 13 H 1.098758 1.848956 0.000000 14 C 1.326518 2.130956 2.131102 0.000000 15 H 2.131102 3.120382 2.513594 1.098758 0.000000 16 H 2.130956 2.513590 3.120382 1.098478 1.848956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845570 2.2996746 1.6595897 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8743279821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000435 0.000000 -0.000092 Rot= 1.000000 0.000000 -0.000302 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775633723951E-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=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.46D-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=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843761 -0.000057335 0.000304680 2 1 -0.000085070 0.000016069 0.000117650 3 6 -0.000843760 0.000057332 0.000304680 4 1 -0.000085074 -0.000016068 0.000117649 5 6 -0.000246739 0.000058410 -0.000412432 6 1 -0.000011945 -0.000017006 -0.000132424 7 1 -0.000023611 0.000003634 -0.000025420 8 6 -0.000246738 -0.000058409 -0.000412432 9 1 -0.000023614 -0.000003634 -0.000025420 10 1 -0.000011940 0.000017005 -0.000132422 11 6 0.001035553 -0.000130826 0.000127128 12 1 0.000103166 0.000074344 -0.000199754 13 1 0.000072408 0.000075307 0.000220572 14 6 0.001035550 0.000130827 0.000127127 15 1 0.000072409 -0.000075307 0.000220572 16 1 0.000103167 -0.000074343 -0.000199753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035553 RMS 0.000309855 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 = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079520056 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47967 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495209 -0.724645 -0.207439 2 1 0 -2.217939 -1.182697 -0.907171 3 6 0 -1.495210 0.724644 -0.207440 4 1 0 -2.217940 1.182694 -0.907171 5 6 0 -0.719074 -1.504538 0.549530 6 1 0 0.024381 -1.108548 1.254350 7 1 0 -0.775507 -2.599782 0.501939 8 6 0 -0.719076 1.504538 0.549529 9 1 0 -0.775509 2.599781 0.501937 10 1 0 0.024380 1.108549 1.254349 11 6 0 2.109804 -0.663243 -0.354268 12 1 0 2.669060 -1.256810 0.381723 13 1 0 1.544031 -1.256721 -1.085845 14 6 0 2.109804 0.663244 -0.354267 15 1 0 1.544031 1.256724 -1.085843 16 1 0 2.669060 1.256809 0.381726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105339 0.000000 3 C 1.449289 2.156365 0.000000 4 H 2.156365 2.365391 1.105339 0.000000 5 C 1.335522 2.114746 2.478838 3.404378 0.000000 6 H 2.143213 3.115392 2.794025 3.866519 1.098319 7 H 2.130100 2.464615 3.474621 4.286412 1.097729 8 C 2.478838 3.404378 1.335522 2.114746 3.009076 9 H 3.474621 4.286412 2.130100 2.464615 4.104983 10 H 2.794025 3.866519 2.143213 3.115392 2.806728 11 C 3.608525 4.393733 3.865736 4.737358 3.086613 12 H 4.239274 5.054650 4.649130 5.612058 3.401320 13 H 3.208065 3.766938 3.732879 4.487215 2.803125 14 C 3.865736 4.737358 3.608525 4.393735 3.676776 15 H 3.732880 4.487216 3.208065 3.766939 3.926914 16 H 4.649130 5.612058 4.239275 5.054653 4.374088 6 7 8 9 10 6 H 0.000000 7 H 1.851950 0.000000 8 C 2.806728 4.104983 0.000000 9 H 3.867513 5.199563 1.097729 0.000000 10 H 2.217098 3.867513 1.098319 1.851950 0.000000 11 C 2.671131 3.578867 3.676776 4.439082 3.174255 12 H 2.788868 3.699062 4.374089 5.172311 3.653865 13 H 2.794245 3.115305 3.926913 4.772204 3.657917 14 C 3.174254 4.439082 3.086613 3.578868 2.671130 15 H 3.657916 4.772205 2.803124 3.115303 2.794243 16 H 3.653863 5.172309 3.401321 3.699065 2.788868 11 12 13 14 15 11 C 0.000000 12 H 1.098531 0.000000 13 H 1.098872 1.849174 0.000000 14 C 1.326488 2.130975 2.131097 0.000000 15 H 2.131097 3.120463 2.513444 1.098872 0.000000 16 H 2.130975 2.513619 3.120463 1.098531 1.849174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997544 2.2714667 1.6424207 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7258250985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000428 0.000000 -0.000091 Rot= 1.000000 0.000000 -0.000313 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773853210303E-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=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807193 -0.000058250 0.000298789 2 1 -0.000079376 0.000015899 0.000115810 3 6 -0.000807192 0.000058254 0.000298787 4 1 -0.000079372 -0.000015900 0.000115810 5 6 -0.000233777 0.000060329 -0.000415828 6 1 -0.000013472 -0.000016152 -0.000129479 7 1 -0.000021537 0.000003605 -0.000026318 8 6 -0.000233777 -0.000060332 -0.000415827 9 1 -0.000021534 -0.000003605 -0.000026318 10 1 -0.000013478 0.000016152 -0.000129479 11 6 0.000987545 -0.000159024 0.000135571 12 1 0.000079936 0.000090744 -0.000234033 13 1 0.000087873 0.000091636 0.000255489 14 6 0.000987546 0.000159025 0.000135573 15 1 0.000087872 -0.000091637 0.000255488 16 1 0.000079935 -0.000090744 -0.000234034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987546 RMS 0.000301626 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 = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097614292 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72909 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508132 -0.724654 -0.203270 2 1 0 -2.240119 -1.182635 -0.893369 3 6 0 -1.508132 0.724653 -0.203271 4 1 0 -2.240120 1.182633 -0.893370 5 6 0 -0.722272 -1.504623 0.543472 6 1 0 0.030540 -1.108732 1.238400 7 1 0 -0.779569 -2.599860 0.496733 8 6 0 -0.722274 1.504623 0.543471 9 1 0 -0.779571 2.599860 0.496731 10 1 0 0.030539 1.108733 1.238400 11 6 0 2.125050 -0.663230 -0.352129 12 1 0 2.706421 -1.256837 0.366571 13 1 0 1.537166 -1.256628 -1.066321 14 6 0 2.125050 0.663231 -0.352127 15 1 0 1.537166 1.256631 -1.066318 16 1 0 2.706421 1.256837 0.366574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105346 0.000000 3 C 1.449307 2.156337 0.000000 4 H 2.156337 2.365268 1.105346 0.000000 5 C 1.335496 2.114721 2.478885 3.404368 0.000000 6 H 2.143231 3.115413 2.794142 3.866613 1.098354 7 H 2.130072 2.464572 3.474651 4.286357 1.097730 8 C 2.478885 3.404368 1.335496 2.114721 3.009247 9 H 3.474651 4.286357 2.130072 2.464572 4.105150 10 H 2.794142 3.866613 2.143231 3.115413 2.807005 11 C 3.636749 4.429157 3.892094 4.770206 3.101176 12 H 4.286070 5.105019 4.691853 5.657450 3.442184 13 H 3.209625 3.781967 3.734190 4.499755 2.785318 14 C 3.892094 4.770206 3.636749 4.429157 3.689029 15 H 3.734191 4.499757 3.209625 3.781967 3.914206 16 H 4.691853 5.657450 4.286071 5.105021 4.406007 6 7 8 9 10 6 H 0.000000 7 H 1.851975 0.000000 8 C 2.807005 4.105150 0.000000 9 H 3.867817 5.199721 1.097730 0.000000 10 H 2.217464 3.867817 1.098354 1.851975 0.000000 11 C 2.667439 3.592759 3.689030 4.450297 3.171216 12 H 2.818220 3.738018 4.406008 5.200308 3.676460 13 H 2.757451 3.100753 3.914206 4.762657 3.629958 14 C 3.171215 4.450297 3.101176 3.592759 2.667438 15 H 3.629957 4.762658 2.785317 3.100751 2.757449 16 H 3.676457 5.200306 3.442185 3.738020 2.818220 11 12 13 14 15 11 C 0.000000 12 H 1.098586 0.000000 13 H 1.099000 1.849416 0.000000 14 C 1.326461 2.131005 2.131089 0.000000 15 H 2.131089 3.120553 2.513259 1.099000 0.000000 16 H 2.131005 2.513674 3.120553 1.098586 1.849416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154844 2.2444114 1.6258025 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5852169305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000421 0.000000 -0.000089 Rot= 1.000000 0.000000 -0.000321 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772110687259E-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=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771405 -0.000057750 0.000290371 2 1 -0.000074207 0.000015360 0.000112206 3 6 -0.000771404 0.000057746 0.000290372 4 1 -0.000074212 -0.000015358 0.000112204 5 6 -0.000227132 0.000060549 -0.000412462 6 1 -0.000014911 -0.000014903 -0.000124165 7 1 -0.000020047 0.000003483 -0.000026822 8 6 -0.000227130 -0.000060547 -0.000412462 9 1 -0.000020051 -0.000003483 -0.000026822 10 1 -0.000014904 0.000014902 -0.000124163 11 6 0.000946452 -0.000188801 0.000139930 12 1 0.000052444 0.000108169 -0.000268656 13 1 0.000108805 0.000108780 0.000289599 14 6 0.000946452 0.000188801 0.000139927 15 1 0.000108806 -0.000108781 0.000289600 16 1 0.000052445 -0.000108168 -0.000268656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946452 RMS 0.000294999 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 = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118881791 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97852 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520775 -0.724664 -0.199160 2 1 0 -2.261640 -1.182585 -0.879767 3 6 0 -1.520776 0.724662 -0.199161 4 1 0 -2.261641 1.182582 -0.879767 5 6 0 -0.725476 -1.504691 0.537412 6 1 0 0.036184 -1.108874 1.222725 7 1 0 -0.783466 -2.599924 0.491403 8 6 0 -0.725477 1.504691 0.537411 9 1 0 -0.783468 2.599924 0.491401 10 1 0 0.036183 1.108875 1.222724 11 6 0 2.140038 -0.663217 -0.349930 12 1 0 2.744592 -1.256877 0.349419 13 1 0 1.529011 -1.256517 -1.044725 14 6 0 2.140038 0.663218 -0.349929 15 1 0 1.529011 1.256520 -1.044722 16 1 0 2.744592 1.256877 0.349422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 C 1.449326 2.156315 0.000000 4 H 2.156315 2.365167 1.105349 0.000000 5 C 1.335471 2.114698 2.478923 3.404356 0.000000 6 H 2.143245 3.115430 2.794234 3.866685 1.098386 7 H 2.130048 2.464540 3.474677 4.286312 1.097732 8 C 2.478923 3.404356 1.335471 2.114698 3.009383 9 H 3.474677 4.286312 2.130048 2.464540 4.105283 10 H 2.794234 3.866685 2.143245 3.115430 2.807225 11 C 3.664432 4.463770 3.917971 4.802341 3.115546 12 H 4.333307 5.155461 4.735061 5.703002 3.483982 13 H 3.209212 3.794958 3.733798 4.510594 2.765403 14 C 3.917972 4.802342 3.664433 4.463771 3.701132 15 H 3.733799 4.510596 3.209212 3.794960 3.900018 16 H 4.735061 5.703003 4.333309 5.155463 4.438803 6 7 8 9 10 6 H 0.000000 7 H 1.851996 0.000000 8 C 2.807225 4.105283 0.000000 9 H 3.868055 5.199848 1.097732 0.000000 10 H 2.217750 3.868055 1.098386 1.851996 0.000000 11 C 2.664218 3.606321 3.701132 4.461257 3.168558 12 H 2.849569 3.777715 4.438804 5.228985 3.700665 13 H 2.718760 3.084149 3.900018 4.751776 3.600686 14 C 3.168557 4.461257 3.115546 3.606321 2.664217 15 H 3.600685 4.751777 2.765402 3.084147 2.718758 16 H 3.700664 5.228983 3.483983 3.777717 2.849568 11 12 13 14 15 11 C 0.000000 12 H 1.098639 0.000000 13 H 1.099135 1.849669 0.000000 14 C 1.326435 2.131042 2.131075 0.000000 15 H 2.131075 3.120646 2.513037 1.099135 0.000000 16 H 2.131042 2.513754 3.120646 1.098639 1.849669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315464 2.2182623 1.6096439 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4506487706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000414 0.000000 -0.000087 Rot= 1.000000 0.000000 -0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770406055934E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736229 -0.000055661 0.000278848 2 1 -0.000069586 0.000014423 0.000106611 3 6 -0.000736228 0.000055665 0.000278845 4 1 -0.000069581 -0.000014425 0.000106612 5 6 -0.000227540 0.000058946 -0.000400536 6 1 -0.000016274 -0.000013268 -0.000116274 7 1 -0.000019236 0.000003272 -0.000026779 8 6 -0.000227542 -0.000058949 -0.000400534 9 1 -0.000019233 -0.000003273 -0.000026780 10 1 -0.000016280 0.000013268 -0.000116275 11 6 0.000912990 -0.000217611 0.000139111 12 1 0.000021683 0.000125200 -0.000300138 13 1 0.000134193 0.000125196 0.000319157 14 6 0.000912989 0.000217611 0.000139115 15 1 0.000134192 -0.000125196 0.000319155 16 1 0.000021682 -0.000125200 -0.000300139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912990 RMS 0.000289545 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 = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138397802 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22796 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533152 -0.724673 -0.195144 2 1 0 -2.282396 -1.182545 -0.866550 3 6 0 -1.533153 0.724672 -0.195144 4 1 0 -2.282396 1.182543 -0.866551 5 6 0 -0.728830 -1.504741 0.531475 6 1 0 0.041052 -1.108974 1.207613 7 1 0 -0.787336 -2.599972 0.486057 8 6 0 -0.728831 1.504741 0.531474 9 1 0 -0.787337 2.599972 0.486055 10 1 0 0.041051 1.108975 1.207613 11 6 0 2.154920 -0.663205 -0.347764 12 1 0 2.783266 -1.256926 0.330308 13 1 0 1.520197 -1.256390 -1.021303 14 6 0 2.154920 0.663206 -0.347763 15 1 0 1.520196 1.256392 -1.021300 16 1 0 2.783266 1.256925 0.330311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105350 0.000000 3 C 1.449345 2.156300 0.000000 4 H 2.156300 2.365088 1.105350 0.000000 5 C 1.335446 2.114676 2.478950 3.404342 0.000000 6 H 2.143253 3.115442 2.794299 3.866733 1.098414 7 H 2.130029 2.464518 3.474699 4.286278 1.097732 8 C 2.478950 3.404342 1.335446 2.114676 3.009483 9 H 3.474699 4.286278 2.130029 2.464518 4.105382 10 H 2.794299 3.866733 2.143253 3.115442 2.807381 11 C 3.691740 4.497624 3.943523 4.833808 3.130057 12 H 4.380737 5.205664 4.778525 5.748427 3.526570 13 H 3.207522 3.806456 3.732303 4.520183 2.744252 14 C 3.943523 4.833809 3.691741 4.497625 3.713363 15 H 3.732304 4.520185 3.207522 3.806457 3.884982 16 H 4.778525 5.748428 4.380738 5.205665 4.472369 6 7 8 9 10 6 H 0.000000 7 H 1.852011 0.000000 8 C 2.807381 4.105382 0.000000 9 H 3.868224 5.199944 1.097732 0.000000 10 H 2.217949 3.868224 1.098414 1.852011 0.000000 11 C 2.662019 3.619833 3.713364 4.472187 3.166743 12 H 2.882931 3.818014 4.472370 5.258244 3.726512 13 H 2.679117 3.066276 3.884982 4.740081 3.570838 14 C 3.166742 4.472187 3.130057 3.619833 2.662019 15 H 3.570837 4.740082 2.744250 3.066274 2.679115 16 H 3.726510 5.258242 3.526571 3.818015 2.882931 11 12 13 14 15 11 C 0.000000 12 H 1.098683 0.000000 13 H 1.099271 1.849918 0.000000 14 C 1.326411 2.131081 2.131051 0.000000 15 H 2.131051 3.120730 2.512782 1.099271 0.000000 16 H 2.131081 2.513851 3.120730 1.098683 1.849918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476874 2.1926935 1.5938142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3194629643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000408 0.000000 -0.000086 Rot= 1.000000 0.000000 -0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768743422567E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701525 -0.000051985 0.000263822 2 1 -0.000065446 0.000013118 0.000098992 3 6 -0.000701525 0.000051979 0.000263823 4 1 -0.000065451 -0.000013116 0.000098990 5 6 -0.000235209 0.000055592 -0.000378711 6 1 -0.000017651 -0.000011328 -0.000105920 7 1 -0.000019150 0.000002991 -0.000026026 8 6 -0.000235207 -0.000055589 -0.000378711 9 1 -0.000019154 -0.000002991 -0.000026025 10 1 -0.000017643 0.000011327 -0.000105918 11 6 0.000887459 -0.000242128 0.000132229 12 1 -0.000010227 0.000139944 -0.000324309 13 1 0.000161748 0.000138904 0.000339923 14 6 0.000887456 0.000242128 0.000132227 15 1 0.000161750 -0.000138906 0.000339923 16 1 -0.000010225 -0.000139942 -0.000324309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887459 RMS 0.000284517 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 = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158265709 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.47740 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545297 -0.724683 -0.191254 2 1 0 -2.302313 -1.182517 -0.853907 3 6 0 -1.545297 0.724681 -0.191254 4 1 0 -2.302314 1.182515 -0.853908 5 6 0 -0.732495 -1.504772 0.525798 6 1 0 0.044884 -1.109027 1.193354 7 1 0 -0.791344 -2.600003 0.480824 8 6 0 -0.732496 1.504772 0.525797 9 1 0 -0.791346 2.600003 0.480822 10 1 0 0.044883 1.109028 1.193353 11 6 0 2.169888 -0.663193 -0.345733 12 1 0 2.822082 -1.256979 0.309425 13 1 0 1.511487 -1.256252 -0.996472 14 6 0 2.169888 0.663194 -0.345732 15 1 0 1.511487 1.256254 -0.996469 16 1 0 2.822082 1.256978 0.309428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 C 1.449364 2.156290 0.000000 4 H 2.156290 2.365032 1.105349 0.000000 5 C 1.335422 2.114655 2.478967 3.404326 0.000000 6 H 2.143253 3.115447 2.794334 3.866754 1.098437 7 H 2.130014 2.464508 3.474718 4.286255 1.097732 8 C 2.478967 3.404326 1.335422 2.114655 3.009545 9 H 3.474718 4.286255 2.130014 2.464508 4.105444 10 H 2.794334 3.866754 2.143253 3.115447 2.807472 11 C 3.718903 4.530841 3.968962 4.864717 3.145099 12 H 4.428094 5.255312 4.821997 5.793437 3.569766 13 H 3.205443 3.817176 3.730469 4.529126 2.722962 14 C 3.968963 4.864718 3.718904 4.530842 3.726053 15 H 3.730470 4.529128 3.205444 3.817177 3.869886 16 H 4.821997 5.793437 4.428095 5.255314 4.506562 6 7 8 9 10 6 H 0.000000 7 H 1.852022 0.000000 8 C 2.807472 4.105444 0.000000 9 H 3.868318 5.200006 1.097732 0.000000 10 H 2.218055 3.868318 1.098437 1.852022 0.000000 11 C 2.661428 3.633638 3.726053 4.483364 3.166260 12 H 2.918227 3.858749 4.506563 5.287963 3.753951 13 H 2.639684 3.048131 3.869885 4.728228 3.541300 14 C 3.166259 4.483364 3.145099 3.633639 2.661427 15 H 3.541300 4.728229 2.722960 3.048129 2.639682 16 H 3.753949 5.287961 3.569768 3.858751 2.918226 11 12 13 14 15 11 C 0.000000 12 H 1.098713 0.000000 13 H 1.099396 1.850142 0.000000 14 C 1.326387 2.131115 2.131016 0.000000 15 H 2.131016 3.120795 2.512506 1.099396 0.000000 16 H 2.131115 2.513957 3.120795 1.098713 1.850142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636123 2.1673290 1.5781558 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1883731882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000405 0.000000 -0.000085 Rot= 1.000000 0.000000 -0.000320 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767130480468E-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=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667241 -0.000046847 0.000245278 2 1 -0.000061739 0.000011509 0.000089559 3 6 -0.000667238 0.000046852 0.000245273 4 1 -0.000061733 -0.000011511 0.000089560 5 6 -0.000249312 0.000050724 -0.000346781 6 1 -0.000019047 -0.000009225 -0.000093591 7 1 -0.000019783 0.000002665 -0.000024456 8 6 -0.000249316 -0.000050727 -0.000346777 9 1 -0.000019779 -0.000002666 -0.000024457 10 1 -0.000019056 0.000009225 -0.000093590 11 6 0.000869235 -0.000258869 0.000118954 12 1 -0.000040092 0.000150342 -0.000337246 13 1 0.000187978 0.000147897 0.000348284 14 6 0.000869239 0.000258870 0.000118956 15 1 0.000187976 -0.000147897 0.000348282 16 1 -0.000040094 -0.000150342 -0.000337248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869239 RMS 0.000278980 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 = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175510117 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72684 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557255 -0.724692 -0.187524 2 1 0 -2.321351 -1.182501 -0.842012 3 6 0 -1.557255 0.724691 -0.187524 4 1 0 -2.321351 1.182499 -0.842014 5 6 0 -0.736631 -1.504783 0.520516 6 1 0 0.047455 -1.109031 1.180206 7 1 0 -0.795670 -2.600015 0.475851 8 6 0 -0.736633 1.504782 0.520516 9 1 0 -0.795672 2.600015 0.475849 10 1 0 0.047454 1.109032 1.180206 11 6 0 2.185146 -0.663181 -0.343942 12 1 0 2.860657 -1.257030 0.287105 13 1 0 1.503673 -1.256113 -0.970785 14 6 0 2.185146 0.663182 -0.343940 15 1 0 1.503673 1.256115 -0.970782 16 1 0 2.860657 1.257029 0.287108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105345 0.000000 3 C 1.449383 2.156288 0.000000 4 H 2.156288 2.365000 1.105345 0.000000 5 C 1.335397 2.114636 2.478971 3.404307 0.000000 6 H 2.143244 3.115446 2.794337 3.866746 1.098454 7 H 2.130003 2.464510 3.474731 4.286244 1.097732 8 C 2.478971 3.404307 1.335397 2.114636 3.009565 9 H 3.474731 4.286244 2.130003 2.464510 4.105465 10 H 2.794337 3.866746 2.143244 3.115446 2.807491 11 C 3.746173 4.563581 3.994523 4.895214 3.161070 12 H 4.475109 5.304118 4.865228 5.837758 3.613357 13 H 3.203933 3.827899 3.729124 4.538085 2.702736 14 C 3.994524 4.895215 3.746173 4.563581 3.739537 15 H 3.729125 4.538088 3.203933 3.827899 3.855579 16 H 4.865228 5.837759 4.475110 5.304119 4.541208 6 7 8 9 10 6 H 0.000000 7 H 1.852029 0.000000 8 C 2.807491 4.105465 0.000000 9 H 3.868334 5.200031 1.097732 0.000000 10 H 2.218063 3.868334 1.098454 1.852029 0.000000 11 C 2.662992 3.648102 3.739537 4.495084 3.167569 12 H 2.955273 3.899739 4.541209 5.318003 3.782855 13 H 2.601723 3.030810 3.855579 4.716933 3.513011 14 C 3.167567 4.495084 3.161070 3.648102 2.662993 15 H 3.513010 4.716934 2.702735 3.030808 2.601722 16 H 3.782852 5.318002 3.613358 3.899740 2.955274 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.099502 1.850322 0.000000 14 C 1.326363 2.131138 2.130969 0.000000 15 H 2.130969 3.120830 2.512228 1.099502 0.000000 16 H 2.131138 2.514059 3.120830 1.098723 1.850322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790060 2.1418031 1.5625125 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0539184064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000403 0.000000 -0.000084 Rot= 1.000000 0.000000 -0.000308 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765576337856E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633425 -0.000040591 0.000223709 2 1 -0.000058387 0.000009715 0.000078820 3 6 -0.000633425 0.000040584 0.000223709 4 1 -0.000058393 -0.000009712 0.000078817 5 6 -0.000267673 0.000044772 -0.000306288 6 1 -0.000020436 -0.000007146 -0.000080147 7 1 -0.000020987 0.000002325 -0.000022085 8 6 -0.000267670 -0.000044768 -0.000306287 9 1 -0.000020991 -0.000002325 -0.000022084 10 1 -0.000020427 0.000007145 -0.000080144 11 6 0.000856340 -0.000265279 0.000099995 12 1 -0.000064367 0.000154783 -0.000336693 13 1 0.000208934 0.000150799 0.000342690 14 6 0.000856339 0.000265280 0.000099991 15 1 0.000208936 -0.000150800 0.000342690 16 1 -0.000064366 -0.000154782 -0.000336693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856340 RMS 0.000272099 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 = 0.188361891 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97625 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569064 -0.724702 -0.183985 2 1 0 -2.339486 -1.182498 -0.831016 3 6 0 -1.569065 0.724701 -0.183986 4 1 0 -2.339486 1.182496 -0.831017 5 6 0 -0.741368 -1.504770 0.515750 6 1 0 0.048610 -1.108985 1.168373 7 1 0 -0.800470 -2.600007 0.471284 8 6 0 -0.741369 1.504770 0.515750 9 1 0 -0.800472 2.600007 0.471282 10 1 0 0.048609 1.108986 1.168372 11 6 0 2.200856 -0.663168 -0.342480 12 1 0 2.898635 -1.257072 0.263783 13 1 0 1.497429 -1.255983 -0.944845 14 6 0 2.200856 0.663169 -0.342479 15 1 0 1.497429 1.255985 -0.944842 16 1 0 2.898635 1.257072 0.263786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105339 0.000000 3 C 1.449402 2.156294 0.000000 4 H 2.156294 2.364994 1.105339 0.000000 5 C 1.335372 2.114620 2.478962 3.404286 0.000000 6 H 2.143226 3.115439 2.794306 3.866710 1.098466 7 H 2.129996 2.464525 3.474737 4.286244 1.097731 8 C 2.478962 3.404286 1.335372 2.114620 3.009540 9 H 3.474737 4.286244 2.129996 2.464525 4.105443 10 H 2.794306 3.866710 2.143226 3.115439 2.807436 11 C 3.773752 4.595984 4.020398 4.925429 3.178291 12 H 4.521531 5.351827 4.907979 5.881156 3.657111 13 H 3.203833 3.839306 3.728994 4.547642 2.684668 14 C 4.020399 4.925430 3.773753 4.595985 3.754091 15 H 3.728995 4.547644 3.203834 3.839307 3.842826 16 H 4.907979 5.881156 4.521533 5.351828 4.576121 6 7 8 9 10 6 H 0.000000 7 H 1.852031 0.000000 8 C 2.807436 4.105443 0.000000 9 H 3.868268 5.200014 1.097731 0.000000 10 H 2.217970 3.868268 1.098466 1.852031 0.000000 11 C 2.667131 3.663539 3.754091 4.507604 3.171020 12 H 2.993802 3.940800 4.576122 5.348225 3.813025 13 H 2.566393 3.015321 3.842826 4.706848 3.486809 14 C 3.171019 4.507603 3.178291 3.663539 2.667131 15 H 3.486809 4.706849 2.684668 3.015320 2.566391 16 H 3.813023 5.348223 3.657112 3.940802 2.993802 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 H 1.099583 1.850449 0.000000 14 C 1.326338 2.131145 2.130915 0.000000 15 H 2.130915 3.120835 2.511968 1.099583 0.000000 16 H 2.131145 2.514145 3.120835 1.098714 1.850449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935730 2.1158441 1.5467682 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9131745617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000403 0.000000 -0.000083 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764088513075E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600177 -0.000033686 0.000200200 2 1 -0.000055361 0.000007867 0.000067525 3 6 -0.000600175 0.000033691 0.000200195 4 1 -0.000055355 -0.000007869 0.000067526 5 6 -0.000286980 0.000038260 -0.000260644 6 1 -0.000021660 -0.000005262 -0.000066637 7 1 -0.000022513 0.000001991 -0.000019103 8 6 -0.000286985 -0.000038263 -0.000260640 9 1 -0.000022509 -0.000001992 -0.000019105 10 1 -0.000021667 0.000005261 -0.000066636 11 6 0.000845462 -0.000260999 0.000077268 12 1 -0.000080510 0.000152864 -0.000323380 13 1 0.000221740 0.000147601 0.000324772 14 6 0.000845467 0.000260999 0.000077270 15 1 0.000221736 -0.000147600 0.000324770 16 1 -0.000080513 -0.000152865 -0.000323382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845467 RMS 0.000263505 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 = 0.195549098 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.22565 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580742 -0.724711 -0.180668 2 1 0 -2.356714 -1.182508 -0.821019 3 6 0 -1.580742 0.724710 -0.180668 4 1 0 -2.356714 1.182505 -0.821021 5 6 0 -0.746770 -1.504734 0.511582 6 1 0 0.048299 -1.108889 1.157967 7 1 0 -0.805848 -2.599976 0.467242 8 6 0 -0.746772 1.504734 0.511581 9 1 0 -0.805850 2.599976 0.467240 10 1 0 0.048297 1.108890 1.157967 11 6 0 2.217102 -0.663155 -0.341405 12 1 0 2.935743 -1.257103 0.239887 13 1 0 1.493161 -1.255869 -0.919165 14 6 0 2.217102 0.663157 -0.341404 15 1 0 1.493161 1.255871 -0.919162 16 1 0 2.935743 1.257103 0.239889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105333 0.000000 3 C 1.449421 2.156307 0.000000 4 H 2.156307 2.365013 1.105333 0.000000 5 C 1.335348 2.114610 2.478939 3.404263 0.000000 6 H 2.143200 3.115428 2.794244 3.866648 1.098472 7 H 2.129992 2.464553 3.474736 4.286254 1.097730 8 C 2.478939 3.404263 1.335348 2.114610 3.009468 9 H 3.474736 4.286254 2.129992 2.464553 4.105375 10 H 2.794244 3.866648 2.143200 3.115428 2.807307 11 C 3.801742 4.628126 4.046681 4.955430 3.196933 12 H 4.567159 5.398258 4.950059 5.923455 3.700817 13 H 3.205680 3.851824 3.730542 4.558161 2.669506 14 C 4.046681 4.955432 3.801742 4.628126 3.769864 15 H 3.730544 4.558164 3.205680 3.851824 3.832135 16 H 4.950060 5.923456 4.567160 5.398259 4.611124 6 7 8 9 10 6 H 0.000000 7 H 1.852029 0.000000 8 C 2.807307 4.105375 0.000000 9 H 3.868120 5.199953 1.097730 0.000000 10 H 2.217778 3.868120 1.098472 1.852029 0.000000 11 C 2.674042 3.680138 3.769864 4.521081 3.176787 12 H 3.033508 3.981771 4.611125 5.378501 3.844234 13 H 2.534503 3.002364 3.832135 4.698416 3.463263 14 C 3.176785 4.521081 3.196933 3.680138 2.674043 15 H 3.463261 4.698417 2.669505 3.002362 2.534502 16 H 3.844232 5.378499 3.700818 3.981773 3.033509 11 12 13 14 15 11 C 0.000000 12 H 1.098690 0.000000 13 H 1.099640 1.850526 0.000000 14 C 1.326312 2.131136 2.130859 0.000000 15 H 2.130859 3.120814 2.511740 1.099640 0.000000 16 H 2.131136 2.514206 3.120814 1.098690 1.850526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070910 2.0893443 1.5308787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7644648080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000402 0.000000 -0.000080 Rot= 1.000000 0.000000 -0.000271 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762670674581E-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=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567503 -0.000026789 0.000176203 2 1 -0.000052537 0.000006121 0.000056525 3 6 -0.000567502 0.000026784 0.000176203 4 1 -0.000052542 -0.000006119 0.000056521 5 6 -0.000303839 0.000031797 -0.000214284 6 1 -0.000022648 -0.000003689 -0.000054015 7 1 -0.000024005 0.000001681 -0.000015860 8 6 -0.000303836 -0.000031794 -0.000214283 9 1 -0.000024009 -0.000001680 -0.000015859 10 1 -0.000022641 0.000003688 -0.000054013 11 6 0.000832896 -0.000248604 0.000053571 12 1 -0.000088555 0.000145940 -0.000301363 13 1 0.000226189 0.000139974 0.000299222 14 6 0.000832894 0.000248604 0.000053570 15 1 0.000226191 -0.000139976 0.000299223 16 1 -0.000088553 -0.000145939 -0.000301362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832896 RMS 0.000253474 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 = 0.197068366 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47504 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592278 -0.724720 -0.177591 2 1 0 -2.373045 -1.182530 -0.812068 3 6 0 -1.592279 0.724719 -0.177592 4 1 0 -2.373045 1.182528 -0.812069 5 6 0 -0.752831 -1.504675 0.508041 6 1 0 0.046574 -1.108748 1.149008 7 1 0 -0.811826 -2.599924 0.463787 8 6 0 -0.752832 1.504675 0.508040 9 1 0 -0.811828 2.599924 0.463785 10 1 0 0.046572 1.108749 1.149008 11 6 0 2.233871 -0.663143 -0.340731 12 1 0 2.971850 -1.257121 0.215714 13 1 0 1.490942 -1.255774 -0.894029 14 6 0 2.233872 0.663144 -0.340729 15 1 0 1.490942 1.255776 -0.894026 16 1 0 2.971850 1.257121 0.215716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105327 0.000000 3 C 1.449439 2.156329 0.000000 4 H 2.156329 2.365058 1.105327 0.000000 5 C 1.335325 2.114606 2.478903 3.404239 0.000000 6 H 2.143170 3.115416 2.794155 3.866565 1.098474 7 H 2.129991 2.464592 3.474726 4.286275 1.097729 8 C 2.478903 3.404239 1.335325 2.114606 3.009350 9 H 3.474726 4.286275 2.129991 2.464592 4.105261 10 H 2.794155 3.866565 2.143170 3.115416 2.807110 11 C 3.830121 4.660000 4.073352 4.985212 3.216983 12 H 4.611876 5.443326 4.991357 5.964572 3.744326 13 H 3.209602 3.865549 3.733883 4.569729 2.657492 14 C 4.073353 4.985213 3.830121 4.660000 3.786851 15 H 3.733884 4.569732 3.209603 3.865550 3.823663 16 H 4.991357 5.964573 4.611877 5.443327 4.646097 6 7 8 9 10 6 H 0.000000 7 H 1.852022 0.000000 8 C 2.807110 4.105261 0.000000 9 H 3.867897 5.199848 1.097729 0.000000 10 H 2.217497 3.867897 1.098474 1.852022 0.000000 11 C 2.683683 3.697924 3.786851 4.535541 3.184839 12 H 3.074133 4.022544 4.646098 5.408748 3.876290 13 H 2.506355 2.992180 3.823663 4.691781 3.442553 14 C 3.184837 4.535541 3.216983 3.697925 2.683684 15 H 3.442552 4.691783 2.657492 2.992179 2.506354 16 H 3.876288 5.408747 3.744328 4.022546 3.074133 11 12 13 14 15 11 C 0.000000 12 H 1.098660 0.000000 13 H 1.099680 1.850573 0.000000 14 C 1.326287 2.131117 2.130805 0.000000 15 H 2.130805 3.120780 2.511550 1.099680 0.000000 16 H 2.131117 2.514243 3.120780 1.098660 1.850573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194508 2.0623702 1.5148741 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6076592219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000399 0.000000 -0.000075 Rot= 1.000000 0.000000 -0.000249 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761322474519E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535288 -0.000020491 0.000153099 2 1 -0.000049788 0.000004587 0.000046478 3 6 -0.000535285 0.000020495 0.000153093 4 1 -0.000049783 -0.000004588 0.000046477 5 6 -0.000315928 0.000025868 -0.000171127 6 1 -0.000023346 -0.000002454 -0.000042862 7 1 -0.000025192 0.000001402 -0.000012724 8 6 -0.000315932 -0.000025870 -0.000171125 9 1 -0.000025188 -0.000001402 -0.000012725 10 1 -0.000023352 0.000002453 -0.000042861 11 6 0.000815861 -0.000232824 0.000031616 12 1 -0.000091355 0.000136744 -0.000276487 13 1 0.000225035 0.000130718 0.000272010 14 6 0.000815863 0.000232825 0.000031617 15 1 0.000225033 -0.000130718 0.000272009 16 1 -0.000091357 -0.000136743 -0.000276488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815863 RMS 0.000242731 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 = 0.194777811 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.72443 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603650 -0.724728 -0.174767 2 1 0 -2.388502 -1.182564 -0.804153 3 6 0 -1.603650 0.724727 -0.174768 4 1 0 -2.388501 1.182561 -0.804156 5 6 0 -0.759485 -1.504596 0.505111 6 1 0 0.043560 -1.108571 1.141443 7 1 0 -0.818361 -2.599852 0.460919 8 6 0 -0.759487 1.504596 0.505110 9 1 0 -0.818363 2.599852 0.460917 10 1 0 0.043557 1.108572 1.141444 11 6 0 2.251080 -0.663130 -0.340432 12 1 0 3.006964 -1.257129 0.191356 13 1 0 1.490568 -1.255695 -0.869446 14 6 0 2.251080 0.663132 -0.340431 15 1 0 1.490568 1.255697 -0.869444 16 1 0 3.006964 1.257130 0.191358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105320 0.000000 3 C 1.449455 2.156357 0.000000 4 H 2.156357 2.365125 1.105320 0.000000 5 C 1.335305 2.114609 2.478856 3.404216 0.000000 6 H 2.143138 3.115404 2.794046 3.866466 1.098470 7 H 2.129992 2.464641 3.474709 4.286305 1.097728 8 C 2.478856 3.404216 1.335305 2.114609 3.009191 9 H 3.474709 4.286305 2.129992 2.464641 4.105108 10 H 2.794046 3.866466 2.143138 3.115404 2.806856 11 C 3.858780 4.691542 4.100309 5.014711 3.238288 12 H 4.655669 5.487044 5.031855 6.004513 3.787588 13 H 3.215383 3.880308 3.738828 4.582197 2.648414 14 C 4.100310 5.014713 3.858780 4.691541 3.804929 15 H 3.738829 4.582200 3.215383 3.880308 3.817245 16 H 5.031855 6.004515 4.655670 5.487044 4.680994 6 7 8 9 10 6 H 0.000000 7 H 1.852010 0.000000 8 C 2.806856 4.105108 0.000000 9 H 3.867613 5.199704 1.097728 0.000000 10 H 2.217143 3.867613 1.098470 1.852010 0.000000 11 C 2.695834 3.716789 3.804930 4.550900 3.195003 12 H 3.115526 4.063088 4.680995 5.438942 3.909091 13 H 2.481764 2.984591 3.817244 4.686819 3.424511 14 C 3.195001 4.550900 3.238288 3.716789 2.695835 15 H 3.424509 4.686820 2.648413 2.984589 2.481765 16 H 3.909088 5.438941 3.787589 4.063089 3.115528 11 12 13 14 15 11 C 0.000000 12 H 1.098633 0.000000 13 H 1.099712 1.850611 0.000000 14 C 1.326262 2.131094 2.130759 0.000000 15 H 2.130759 3.120745 2.511392 1.099712 0.000000 16 H 2.131094 2.514259 3.120745 1.098633 1.850611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306534 2.0351065 1.4988334 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4438695957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000395 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760041090135E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503373 -0.000015171 0.000131686 2 1 -0.000046974 0.000003321 0.000037700 3 6 -0.000503373 0.000015167 0.000131685 4 1 -0.000046978 -0.000003319 0.000037698 5 6 -0.000322592 0.000020736 -0.000133312 6 1 -0.000023802 -0.000001514 -0.000033325 7 1 -0.000025919 0.000001159 -0.000009946 8 6 -0.000322589 -0.000020734 -0.000133312 9 1 -0.000025922 -0.000001159 -0.000009945 10 1 -0.000023797 0.000001514 -0.000033324 11 6 0.000793390 -0.000218419 0.000013106 12 1 -0.000093049 0.000128149 -0.000253830 13 1 0.000222319 0.000122502 0.000247921 14 6 0.000793386 0.000218420 0.000013105 15 1 0.000222321 -0.000122504 0.000247922 16 1 -0.000093048 -0.000128148 -0.000253830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793390 RMS 0.000232026 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 = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191813592 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97384 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614825 -0.724736 -0.172199 2 1 0 -2.403108 -1.182606 -0.797248 3 6 0 -1.614826 0.724735 -0.172199 4 1 0 -2.403108 1.182604 -0.797250 5 6 0 -0.766647 -1.504501 0.502749 6 1 0 0.039396 -1.108368 1.135196 7 1 0 -0.825371 -2.599766 0.458596 8 6 0 -0.766649 1.504501 0.502749 9 1 0 -0.825373 2.599765 0.458594 10 1 0 0.039395 1.108369 1.135196 11 6 0 2.268614 -0.663119 -0.340465 12 1 0 3.041189 -1.257131 0.166714 13 1 0 1.491693 -1.255627 -0.845210 14 6 0 2.268614 0.663120 -0.340464 15 1 0 1.491693 1.255629 -0.845207 16 1 0 3.041189 1.257132 0.166716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105315 0.000000 3 C 1.449471 2.156392 0.000000 4 H 2.156392 2.365211 1.105315 0.000000 5 C 1.335288 2.114618 2.478801 3.404193 0.000000 6 H 2.143106 3.115393 2.793922 3.866358 1.098461 7 H 2.129994 2.464698 3.474686 4.286341 1.097726 8 C 2.478801 3.404193 1.335288 2.114618 3.009001 9 H 3.474686 4.286341 2.129994 2.464698 4.104924 10 H 2.793922 3.866358 2.143106 3.115393 2.806561 11 C 3.887571 4.722658 4.127415 5.043841 3.260636 12 H 4.698593 5.529480 5.071600 6.043336 3.830630 13 H 3.222615 3.895781 3.745028 4.595296 2.641786 14 C 4.127416 5.043842 3.887572 4.722658 3.823925 15 H 3.745030 4.595298 3.222615 3.895781 3.812533 16 H 5.071601 6.043337 4.698594 5.529481 4.715840 6 7 8 9 10 6 H 0.000000 7 H 1.851992 0.000000 8 C 2.806561 4.104924 0.000000 9 H 3.867282 5.199531 1.097726 0.000000 10 H 2.216738 3.867282 1.098461 1.851992 0.000000 11 C 2.710209 3.736555 3.823925 4.567019 3.207049 12 H 3.157665 4.103431 4.715841 5.469109 3.942629 13 H 2.460256 2.979162 3.812533 4.683241 3.408762 14 C 3.207048 4.567019 3.260636 3.736555 2.710210 15 H 3.408761 4.683242 2.641785 2.979160 2.460255 16 H 3.942626 5.469108 3.830632 4.103433 3.157666 11 12 13 14 15 11 C 0.000000 12 H 1.098615 0.000000 13 H 1.099745 1.850657 0.000000 14 C 1.326239 2.131072 2.130719 0.000000 15 H 2.130719 3.120719 2.511256 1.099745 0.000000 16 H 2.131072 2.514263 3.120719 1.098615 1.850657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407650 2.0077760 1.4828501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2748058882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000388 0.000000 -0.000061 Rot= 1.000000 0.000000 -0.000211 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758822926861E-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=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471704 -0.000010861 0.000112136 2 1 -0.000044051 0.000002309 0.000030146 3 6 -0.000471701 0.000010864 0.000112132 4 1 -0.000044048 -0.000002309 0.000030145 5 6 -0.000324430 0.000016400 -0.000101092 6 1 -0.000024050 -0.000000802 -0.000025235 7 1 -0.000026204 0.000000949 -0.000007600 8 6 -0.000324433 -0.000016402 -0.000101090 9 1 -0.000026201 -0.000000949 -0.000007601 10 1 -0.000024055 0.000000801 -0.000025233 11 6 0.000766037 -0.000208432 -0.000001552 12 1 -0.000097005 0.000122049 -0.000236068 13 1 0.000221406 0.000116959 0.000229266 14 6 0.000766039 0.000208433 -0.000001550 15 1 0.000221404 -0.000116959 0.000229266 16 1 -0.000097006 -0.000122049 -0.000236069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766039 RMS 0.000221859 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 = 0.191294415 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22325 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625772 -0.724743 -0.169892 2 1 0 -2.416874 -1.182656 -0.791327 3 6 0 -1.625772 0.724742 -0.169893 4 1 0 -2.416874 1.182654 -0.791330 5 6 0 -0.774235 -1.504395 0.500914 6 1 0 0.034204 -1.108151 1.130202 7 1 0 -0.832773 -2.599669 0.456765 8 6 0 -0.774236 1.504395 0.500914 9 1 0 -0.832775 2.599669 0.456763 10 1 0 0.034202 1.108152 1.130204 11 6 0 2.286361 -0.663108 -0.340782 12 1 0 3.074655 -1.257131 0.141574 13 1 0 1.493959 -1.255565 -0.821005 14 6 0 2.286361 0.663109 -0.340781 15 1 0 1.493959 1.255567 -0.821002 16 1 0 3.074655 1.257131 0.141576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105309 0.000000 3 C 1.449485 2.156430 0.000000 4 H 2.156430 2.365310 1.105309 0.000000 5 C 1.335273 2.114632 2.478740 3.404173 0.000000 6 H 2.143074 3.115384 2.793791 3.866246 1.098448 7 H 2.129998 2.464759 3.474659 4.286383 1.097725 8 C 2.478740 3.404173 1.335273 2.114632 3.008791 9 H 3.474659 4.286383 2.129998 2.464759 4.104719 10 H 2.793791 3.866246 2.143074 3.115383 2.806239 11 C 3.916349 4.753246 4.154530 5.072499 3.283819 12 H 4.740724 5.570704 5.110660 6.081097 3.873528 13 H 3.230858 3.911626 3.752104 4.608731 2.637061 14 C 4.154530 5.072501 3.916349 4.753245 3.843667 15 H 3.752106 4.608734 3.230858 3.911625 3.809142 16 H 5.110661 6.081099 4.740724 5.570704 4.750695 6 7 8 9 10 6 H 0.000000 7 H 1.851970 0.000000 8 C 2.806239 4.104719 0.000000 9 H 3.866924 5.199338 1.097725 0.000000 10 H 2.216302 3.866924 1.098448 1.851970 0.000000 11 C 2.726549 3.757040 3.843667 4.583754 3.220773 12 H 3.200613 4.143640 4.750696 5.499296 3.976972 13 H 2.441275 2.975398 3.809141 4.680727 3.394888 14 C 3.220771 4.583754 3.283819 3.757040 2.726551 15 H 3.394885 4.680728 2.637060 2.975396 2.441276 16 H 3.976969 5.499295 3.873529 4.143640 3.200615 11 12 13 14 15 11 C 0.000000 12 H 1.098607 0.000000 13 H 1.099782 1.850718 0.000000 14 C 1.326217 2.131055 2.130687 0.000000 15 H 2.130687 3.120706 2.511132 1.099782 0.000000 16 H 2.131055 2.514263 3.120706 1.098607 1.850718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498625 1.9805829 1.4670104 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1022088534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000380 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757664495567E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440306 -0.000007438 0.000094155 2 1 -0.000041002 0.000001510 0.000023597 3 6 -0.000440305 0.000007435 0.000094154 4 1 -0.000041005 -0.000001509 0.000023596 5 6 -0.000322621 0.000012737 -0.000073554 6 1 -0.000024177 -0.000000253 -0.000018305 7 1 -0.000026130 0.000000768 -0.000005634 8 6 -0.000322617 -0.000012736 -0.000073554 9 1 -0.000026133 -0.000000768 -0.000005633 10 1 -0.000024173 0.000000253 -0.000018305 11 6 0.000735120 -0.000203955 -0.000012835 12 1 -0.000105038 0.000119158 -0.000223634 13 1 0.000224153 0.000114615 0.000216210 14 6 0.000735115 0.000203956 -0.000012835 15 1 0.000224155 -0.000114617 0.000216211 16 1 -0.000105037 -0.000119156 -0.000223634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735120 RMS 0.000212510 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 = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.195020234 at pt 137 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47268 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636454 -0.724750 -0.167857 2 1 0 -2.429789 -1.182710 -0.786395 3 6 0 -1.636454 0.724749 -0.167858 4 1 0 -2.429789 1.182708 -0.786398 5 6 0 -0.782183 -1.504284 0.499577 6 1 0 0.028063 -1.107927 1.126436 7 1 0 -0.840498 -2.599567 0.455386 8 6 0 -0.782185 1.504284 0.499577 9 1 0 -0.840500 2.599567 0.455384 10 1 0 0.028061 1.107928 1.126437 11 6 0 2.304224 -0.663097 -0.341345 12 1 0 3.107465 -1.257132 0.115678 13 1 0 1.497068 -1.255504 -0.796500 14 6 0 2.304224 0.663099 -0.341344 15 1 0 1.497068 1.255506 -0.796498 16 1 0 3.107465 1.257132 0.115681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105305 0.000000 3 C 1.449499 2.156472 0.000000 4 H 2.156472 2.365418 1.105305 0.000000 5 C 1.335260 2.114649 2.478676 3.404154 0.000000 6 H 2.143043 3.115374 2.793656 3.866132 1.098431 7 H 2.130004 2.464822 3.474630 4.286429 1.097724 8 C 2.478676 3.404154 1.335260 2.114649 3.008568 9 H 3.474630 4.286429 2.130004 2.464822 4.104503 10 H 2.793656 3.866132 2.143043 3.115374 2.805905 11 C 3.944977 4.783195 4.181526 5.100583 3.307667 12 H 4.782111 5.610745 5.149079 6.117822 3.916354 13 H 3.239730 3.927545 3.759727 4.622249 2.633760 14 C 4.181527 5.100585 3.944977 4.783194 3.864015 15 H 3.759729 4.622251 3.239730 3.927544 3.806736 16 H 5.149079 6.117823 4.782112 5.610746 4.785620 6 7 8 9 10 6 H 0.000000 7 H 1.851944 0.000000 8 C 2.805905 4.104503 0.000000 9 H 3.866552 5.199133 1.097724 0.000000 10 H 2.215855 3.866552 1.098430 1.851944 0.000000 11 C 2.744661 3.778091 3.864015 4.600983 3.236021 12 H 3.244474 4.183772 4.785621 5.529552 4.012215 13 H 2.424342 2.972867 3.806736 4.678996 3.382525 14 C 3.236019 4.600983 3.307667 3.778091 2.744663 15 H 3.382524 4.678997 2.633760 2.972865 2.424342 16 H 4.012212 5.529552 3.916355 4.183773 3.244475 11 12 13 14 15 11 C 0.000000 12 H 1.098610 0.000000 13 H 1.099824 1.850797 0.000000 14 C 1.326196 2.131044 2.130659 0.000000 15 H 2.130659 3.120704 2.511011 1.099824 0.000000 16 H 2.131044 2.514264 3.120704 1.098610 1.850797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579982 1.9536911 1.4513854 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9275588089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756562572245E-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=2.09D-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=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409257 -0.000004710 0.000077377 2 1 -0.000037833 0.000000880 0.000017815 3 6 -0.000409254 0.000004711 0.000077373 4 1 -0.000037830 -0.000000880 0.000017814 5 6 -0.000318327 0.000009631 -0.000049510 6 1 -0.000024258 0.000000164 -0.000012278 7 1 -0.000025816 0.000000613 -0.000003945 8 6 -0.000318330 -0.000009632 -0.000049508 9 1 -0.000025813 -0.000000613 -0.000003946 10 1 -0.000024261 -0.000000165 -0.000012276 11 6 0.000701955 -0.000204789 -0.000021546 12 1 -0.000117658 0.000119387 -0.000215675 13 1 0.000231193 0.000115314 0.000207764 14 6 0.000701956 0.000204789 -0.000021546 15 1 0.000231191 -0.000115314 0.000207763 16 1 -0.000117659 -0.000119387 -0.000215676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701956 RMS 0.000204146 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 = 0.203882764 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.72211 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646832 -0.724756 -0.166110 2 1 0 -2.441820 -1.182767 -0.782477 3 6 0 -1.646832 0.724755 -0.166111 4 1 0 -2.441819 1.182765 -0.782481 5 6 0 -0.790448 -1.504171 0.498728 6 1 0 0.021018 -1.107704 1.123901 7 1 0 -0.848497 -2.599463 0.454437 8 6 0 -0.790449 1.504171 0.498728 9 1 0 -0.848499 2.599462 0.454435 10 1 0 0.021016 1.107705 1.123903 11 6 0 2.322122 -0.663088 -0.342128 12 1 0 3.139673 -1.257136 0.088781 13 1 0 1.500805 -1.255441 -0.771401 14 6 0 2.322122 0.663089 -0.342127 15 1 0 1.500805 1.255444 -0.771398 16 1 0 3.139673 1.257136 0.088784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105300 0.000000 3 C 1.449511 2.156514 0.000000 4 H 2.156514 2.365532 1.105300 0.000000 5 C 1.335250 2.114668 2.478612 3.404137 0.000000 6 H 2.143013 3.115363 2.793522 3.866020 1.098410 7 H 2.130010 2.464886 3.474599 4.286477 1.097723 8 C 2.478612 3.404137 1.335250 2.114668 3.008341 9 H 3.474599 4.286477 2.130010 2.464886 4.104283 10 H 2.793522 3.866020 2.143013 3.115363 2.805568 11 C 3.973334 4.812392 4.208288 5.127984 3.332049 12 H 4.822762 5.649574 5.186858 6.153476 3.959158 13 H 3.248942 3.943311 3.767648 4.635651 2.631527 14 C 4.208289 5.127986 3.973334 4.812391 3.884861 15 H 3.767650 4.635654 3.248942 3.943309 3.805066 16 H 5.186858 6.153478 4.822762 5.649574 4.820655 6 7 8 9 10 6 H 0.000000 7 H 1.851913 0.000000 8 C 2.805568 4.104283 0.000000 9 H 3.866177 5.198925 1.097723 0.000000 10 H 2.215409 3.866177 1.098410 1.851913 0.000000 11 C 2.764417 3.799591 3.884861 4.618612 3.252698 12 H 3.289348 4.223866 4.820656 5.559907 4.048453 13 H 2.409100 2.971244 3.805066 4.677840 3.371411 14 C 3.252695 4.618613 3.332049 3.799590 2.764420 15 H 3.371408 4.677841 2.631526 2.971242 2.409101 16 H 4.048449 5.559906 3.959159 4.223867 3.289350 11 12 13 14 15 11 C 0.000000 12 H 1.098620 0.000000 13 H 1.099872 1.850893 0.000000 14 C 1.326177 2.131041 2.130633 0.000000 15 H 2.130633 3.120713 2.510885 1.099872 0.000000 16 H 2.131041 2.514272 3.120713 1.098620 1.850893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651883 1.9272261 1.4360336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7520142272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755514120383E-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=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-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 -0.000378589 -0.000002560 0.000061490 2 1 -0.000034518 0.000000397 0.000012643 3 6 -0.000378589 0.000002558 0.000061489 4 1 -0.000034519 -0.000000397 0.000012643 5 6 -0.000312484 0.000007044 -0.000027954 6 1 -0.000024403 0.000000463 -0.000006992 7 1 -0.000025337 0.000000484 -0.000002444 8 6 -0.000312482 -0.000007043 -0.000027954 9 1 -0.000025339 -0.000000484 -0.000002443 10 1 -0.000024400 -0.000000462 -0.000006993 11 6 0.000667565 -0.000210223 -0.000028412 12 1 -0.000134700 0.000122326 -0.000210928 13 1 0.000242466 0.000118625 0.000202597 14 6 0.000667560 0.000210224 -0.000028411 15 1 0.000242468 -0.000118627 0.000202597 16 1 -0.000134699 -0.000122324 -0.000210927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667565 RMS 0.000196891 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 = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217848415 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.97154 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656866 -0.724762 -0.164672 2 1 0 -2.452917 -1.182826 -0.779620 3 6 0 -1.656866 0.724761 -0.164673 4 1 0 -2.452917 1.182824 -0.779623 5 6 0 -0.798996 -1.504058 0.498369 6 1 0 0.013092 -1.107486 1.122628 7 1 0 -0.856735 -2.599358 0.453916 8 6 0 -0.798997 1.504058 0.498369 9 1 0 -0.856737 2.599358 0.453914 10 1 0 0.013089 1.107487 1.122629 11 6 0 2.339984 -0.663079 -0.343114 12 1 0 3.171275 -1.257145 0.060671 13 1 0 1.505037 -1.255374 -0.745464 14 6 0 2.339984 0.663080 -0.343113 15 1 0 1.505036 1.255376 -0.745462 16 1 0 3.171275 1.257146 0.060673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.449522 2.156558 0.000000 4 H 2.156558 2.365650 1.105297 0.000000 5 C 1.335241 2.114688 2.478548 3.404123 0.000000 6 H 2.142983 3.115353 2.793390 3.865911 1.098387 7 H 2.130017 2.464949 3.474569 4.286527 1.097722 8 C 2.478548 3.404123 1.335241 2.114688 3.008116 9 H 3.474569 4.286527 2.130017 2.464949 4.104063 10 H 2.793390 3.865911 2.142983 3.115353 2.805235 11 C 4.001307 4.840721 4.234708 5.154590 3.356864 12 H 4.862629 5.687104 5.223953 6.187979 4.001949 13 H 3.258297 3.958766 3.775696 4.648803 2.630120 14 C 4.234709 5.154591 4.001307 4.840720 3.906120 15 H 3.775697 4.648805 3.258297 3.958765 3.803965 16 H 5.223953 6.187980 4.862630 5.687104 4.855808 6 7 8 9 10 6 H 0.000000 7 H 1.851880 0.000000 8 C 2.805235 4.104063 0.000000 9 H 3.865808 5.198717 1.097722 0.000000 10 H 2.214972 3.865808 1.098387 1.851880 0.000000 11 C 2.785736 3.821446 3.906121 4.636569 3.270741 12 H 3.335307 4.263924 4.855809 5.590362 4.085753 13 H 2.395316 2.970315 3.803965 4.677119 3.361367 14 C 3.270738 4.636569 3.356864 3.821446 2.785738 15 H 3.361365 4.677120 2.630119 2.970314 2.395316 16 H 4.085750 5.590361 4.001950 4.263924 3.335309 11 12 13 14 15 11 C 0.000000 12 H 1.098637 0.000000 13 H 1.099925 1.851002 0.000000 14 C 1.326159 2.131045 2.130608 0.000000 15 H 2.130608 3.120731 2.510749 1.099925 0.000000 16 H 2.131045 2.514292 3.120731 1.098637 1.851002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714165 1.9012849 1.4210042 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5764692566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754516256199E-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=1.44D-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=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348321 -0.000000957 0.000046381 2 1 -0.000031019 0.000000058 0.000008018 3 6 -0.000348318 0.000000958 0.000046378 4 1 -0.000031016 -0.000000057 0.000008016 5 6 -0.000305666 0.000005002 -0.000008308 6 1 -0.000024702 0.000000637 -0.000002389 7 1 -0.000024761 0.000000387 -0.000001062 8 6 -0.000305668 -0.000005003 -0.000008306 9 1 -0.000024758 -0.000000387 -0.000001064 10 1 -0.000024706 -0.000000638 -0.000002386 11 6 0.000632566 -0.000219453 -0.000033943 12 1 -0.000155742 0.000127499 -0.000208137 13 1 0.000257647 0.000124089 0.000199438 14 6 0.000632563 0.000219452 -0.000033937 15 1 0.000257644 -0.000124089 0.000199438 16 1 -0.000155743 -0.000127498 -0.000208137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632566 RMS 0.000190842 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 = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236644844 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22097 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666514 -0.724767 -0.163565 2 1 0 -2.463025 -1.182885 -0.777871 3 6 0 -1.666514 0.724766 -0.163566 4 1 0 -2.463023 1.182883 -0.777875 5 6 0 -0.807803 -1.503947 0.498511 6 1 0 0.004294 -1.107275 1.122649 7 1 0 -0.865189 -2.599256 0.453831 8 6 0 -0.807804 1.503947 0.498511 9 1 0 -0.865190 2.599256 0.453828 10 1 0 0.004291 1.107276 1.122652 11 6 0 2.357747 -0.663071 -0.344293 12 1 0 3.202217 -1.257162 0.031175 13 1 0 1.509693 -1.255299 -0.718503 14 6 0 2.357747 0.663072 -0.344291 15 1 0 1.509692 1.255301 -0.718500 16 1 0 3.202216 1.257163 0.031178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.449533 2.156602 0.000000 4 H 2.156602 2.365768 1.105294 0.000000 5 C 1.335234 2.114709 2.478486 3.404111 0.000000 6 H 2.142955 3.115342 2.793264 3.865808 1.098361 7 H 2.130026 2.465011 3.474539 4.286578 1.097721 8 C 2.478486 3.404111 1.335234 2.114709 3.007894 9 H 3.474539 4.286578 2.130026 2.465011 4.103848 10 H 2.793264 3.865808 2.142955 3.115342 2.804912 11 C 4.028790 4.868063 4.260684 5.180286 3.382026 12 H 4.901623 5.723201 5.260276 6.221200 4.044695 13 H 3.267677 3.973821 3.783768 4.661623 2.629398 14 C 4.260685 5.180288 4.028789 4.868061 3.927721 15 H 3.783769 4.661626 3.267675 3.973819 3.803333 16 H 5.260276 6.221202 4.901622 5.723200 4.891051 6 7 8 9 10 6 H 0.000000 7 H 1.851844 0.000000 8 C 2.804912 4.103848 0.000000 9 H 3.865449 5.198512 1.097721 0.000000 10 H 2.214551 3.865449 1.098361 1.851844 0.000000 11 C 2.808554 3.843583 3.927722 4.654793 3.290108 12 H 3.382380 4.303910 4.891052 5.620889 4.124151 13 H 2.382851 2.969958 3.803334 4.676753 3.352289 14 C 3.290104 4.654793 3.382026 3.843582 2.808557 15 H 3.352285 4.676754 2.629397 2.969955 2.382852 16 H 4.124146 5.620888 4.044696 4.303909 3.382382 11 12 13 14 15 11 C 0.000000 12 H 1.098658 0.000000 13 H 1.099983 1.851123 0.000000 14 C 1.326143 2.131057 2.130581 0.000000 15 H 2.130581 3.120757 2.510599 1.099983 0.000000 16 H 2.131057 2.514326 3.120756 1.098658 1.851123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766455 1.8759464 1.4063408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4016381645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000334 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753566320732E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=4.34D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.19D-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 -0.000318442 0.000000071 0.000032094 2 1 -0.000027277 -0.000000131 0.000003960 3 6 -0.000318437 -0.000000072 0.000032088 4 1 -0.000027278 0.000000131 0.000003960 5 6 -0.000298173 0.000003601 0.000009633 6 1 -0.000025244 0.000000676 0.000001520 7 1 -0.000024104 0.000000324 0.000000229 8 6 -0.000298173 -0.000003600 0.000009636 9 1 -0.000024106 -0.000000324 0.000000230 10 1 -0.000025242 -0.000000675 0.000001519 11 6 0.000597259 -0.000231753 -0.000038407 12 1 -0.000180332 0.000134487 -0.000206210 13 1 0.000276311 0.000131289 0.000197180 14 6 0.000597249 0.000231753 -0.000038407 15 1 0.000276316 -0.000131295 0.000197182 16 1 -0.000180328 -0.000134481 -0.000206207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597259 RMS 0.000186069 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 = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259869279 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47040 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675735 -0.724772 -0.162806 2 1 0 -2.472088 -1.182945 -0.777273 3 6 0 -1.675735 0.724770 -0.162808 4 1 0 -2.472086 1.182942 -0.777277 5 6 0 -0.816846 -1.503839 0.499163 6 1 0 -0.005364 -1.107073 1.123991 7 1 0 -0.873836 -2.599156 0.454194 8 6 0 -0.816848 1.503839 0.499162 9 1 0 -0.873837 2.599156 0.454192 10 1 0 -0.005366 1.107074 1.123993 11 6 0 2.375350 -0.663063 -0.345654 12 1 0 3.232395 -1.257188 0.000168 13 1 0 1.514755 -1.255214 -0.690376 14 6 0 2.375350 0.663065 -0.345652 15 1 0 1.514755 1.255216 -0.690372 16 1 0 3.232394 1.257189 0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105292 0.000000 3 C 1.449542 2.156646 0.000000 4 H 2.156646 2.365887 1.105292 0.000000 5 C 1.335230 2.114730 2.478426 3.404102 0.000000 6 H 2.142928 3.115331 2.793142 3.865710 1.098334 7 H 2.130035 2.465071 3.474511 4.286630 1.097720 8 C 2.478426 3.404102 1.335230 2.114730 3.007678 9 H 3.474511 4.286630 2.130035 2.465071 4.103638 10 H 2.793142 3.865710 2.142928 3.115331 2.804600 11 C 4.055679 4.894305 4.286118 5.204966 3.407453 12 H 4.939612 5.757695 5.295702 6.252981 4.087321 13 H 3.277030 3.988445 3.791819 4.674084 2.629293 14 C 4.286118 5.204968 4.055678 4.894304 3.949595 15 H 3.791820 4.674087 3.277029 3.988443 3.803123 16 H 5.295702 6.252982 4.939612 5.757694 4.926319 6 7 8 9 10 6 H 0.000000 7 H 1.851806 0.000000 8 C 2.804600 4.103638 0.000000 9 H 3.865102 5.198313 1.097720 0.000000 10 H 2.214147 3.865102 1.098334 1.851806 0.000000 11 C 2.832808 3.865931 3.949596 4.673227 3.310749 12 H 3.430539 4.343749 4.926321 5.651431 4.163631 13 H 2.371631 2.970116 3.803124 4.676706 3.344116 14 C 3.310746 4.673227 3.407453 3.865930 2.832810 15 H 3.344112 4.676707 2.629292 2.970113 2.371632 16 H 4.163627 5.651431 4.087321 4.343748 3.430540 11 12 13 14 15 11 C 0.000000 12 H 1.098682 0.000000 13 H 1.100045 1.851254 0.000000 14 C 1.326128 2.131077 2.130552 0.000000 15 H 2.130552 3.120787 2.510430 1.100045 0.000000 16 H 2.131077 2.514378 3.120787 1.098682 1.851254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808312 1.8512773 1.3920829 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2281226983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000320 0.000000 -0.000006 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752662041349E-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=1.44D-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=5.78D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-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 -0.000288926 0.000000454 0.000018802 2 1 -0.000023242 -0.000000153 0.000000524 3 6 -0.000288924 -0.000000453 0.000018800 4 1 -0.000023241 0.000000154 0.000000522 5 6 -0.000290083 0.000002935 0.000025800 6 1 -0.000026074 0.000000567 0.000004676 7 1 -0.000023380 0.000000303 0.000001435 8 6 -0.000290084 -0.000002936 0.000025801 9 1 -0.000023378 -0.000000303 0.000001434 10 1 -0.000026076 -0.000000567 0.000004678 11 6 0.000561699 -0.000246477 -0.000041940 12 1 -0.000207982 0.000142909 -0.000204164 13 1 0.000297988 0.000139861 0.000194868 14 6 0.000561697 0.000246477 -0.000041937 15 1 0.000297987 -0.000139861 0.000194868 16 1 -0.000207982 -0.000142910 -0.000204164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561699 RMS 0.000182592 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 = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.289348174 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.71981 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684492 -0.724776 -0.162411 2 1 0 -2.480061 -1.183004 -0.777850 3 6 0 -1.684492 0.724775 -0.162413 4 1 0 -2.480059 1.183002 -0.777855 5 6 0 -0.826103 -1.503735 0.500327 6 1 0 -0.015860 -1.106880 1.126658 7 1 0 -0.882658 -2.599060 0.455017 8 6 0 -0.826105 1.503735 0.500327 9 1 0 -0.882659 2.599059 0.455014 10 1 0 -0.015863 1.106881 1.126660 11 6 0 2.392736 -0.663057 -0.347188 12 1 0 3.261675 -1.257224 -0.032432 13 1 0 1.520248 -1.255119 -0.660986 14 6 0 2.392736 0.663058 -0.347187 15 1 0 1.520247 1.255120 -0.660982 16 1 0 3.261674 1.257225 -0.032429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105291 0.000000 3 C 1.449551 2.156690 0.000000 4 H 2.156690 2.366005 1.105291 0.000000 5 C 1.335227 2.114753 2.478369 3.404096 0.000000 6 H 2.142904 3.115322 2.793026 3.865618 1.098307 7 H 2.130046 2.465131 3.474483 4.286683 1.097719 8 C 2.478369 3.404096 1.335227 2.114753 3.007469 9 H 3.474483 4.286683 2.130046 2.465131 4.103434 10 H 2.793026 3.865618 2.142904 3.115322 2.804300 11 C 4.081880 4.919346 4.310917 5.228531 3.433067 12 H 4.976441 5.790397 5.330083 6.283142 4.129714 13 H 3.286365 4.002665 3.799857 4.686208 2.629795 14 C 4.310918 5.228534 4.081879 4.919344 3.971674 15 H 3.799857 4.686211 3.286364 4.002662 3.803325 16 H 5.330083 6.283144 4.976441 5.790395 4.961518 6 7 8 9 10 6 H 0.000000 7 H 1.851767 0.000000 8 C 2.804300 4.103434 0.000000 9 H 3.864768 5.198119 1.097719 0.000000 10 H 2.213761 3.864768 1.098307 1.851767 0.000000 11 C 2.858415 3.888425 3.971675 4.691817 3.332606 12 H 3.479702 4.383335 4.961519 5.681904 4.204135 13 H 2.361624 2.970790 3.803326 4.676976 3.336819 14 C 3.332601 4.691817 3.433067 3.888423 2.858418 15 H 3.336814 4.676977 2.629793 2.970787 2.361626 16 H 4.204130 5.681903 4.129714 4.383334 3.479705 11 12 13 14 15 11 C 0.000000 12 H 1.098709 0.000000 13 H 1.100110 1.851393 0.000000 14 C 1.326115 2.131105 2.130518 0.000000 15 H 2.130518 3.120821 2.510239 1.100110 0.000000 16 H 2.131105 2.514449 3.120821 1.098709 1.851393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839311 1.8273350 1.3782661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0564434317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000304 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000145 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.751801749033E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-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 -0.000259779 0.000000138 0.000006755 2 1 -0.000018903 -0.000000002 -0.000002204 3 6 -0.000259777 -0.000000138 0.000006753 4 1 -0.000018902 0.000000001 -0.000002204 5 6 -0.000281288 0.000003085 0.000039919 6 1 -0.000027190 0.000000306 0.000007007 7 1 -0.000022575 0.000000324 0.000002545 8 6 -0.000281287 -0.000003084 0.000039919 9 1 -0.000022576 -0.000000325 0.000002545 10 1 -0.000027190 -0.000000305 0.000007006 11 6 0.000525793 -0.000263059 -0.000044531 12 1 -0.000238218 0.000152456 -0.000201152 13 1 0.000322158 0.000149469 0.000191661 14 6 0.000525787 0.000263059 -0.000044529 15 1 0.000322161 -0.000149472 0.000191662 16 1 -0.000238215 -0.000152452 -0.000201151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525793 RMS 0.000180379 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 = 0.000000476 at pt 21 Maximum DWI gradient std dev = 0.338619840 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.96923 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692758 -0.724780 -0.162385 2 1 0 -2.486918 -1.183063 -0.779599 3 6 0 -1.692757 0.724779 -0.162386 4 1 0 -2.486916 1.183061 -0.779603 5 6 0 -0.835547 -1.503634 0.501998 6 1 0 -0.027160 -1.106695 1.130622 7 1 0 -0.891634 -2.598966 0.456301 8 6 0 -0.835549 1.503633 0.501998 9 1 0 -0.891635 2.598966 0.456299 10 1 0 -0.027163 1.106696 1.130624 11 6 0 2.409852 -0.663051 -0.348884 12 1 0 3.289895 -1.257270 -0.066662 13 1 0 1.526228 -1.255011 -0.630277 14 6 0 2.409851 0.663052 -0.348882 15 1 0 1.526227 1.255013 -0.630274 16 1 0 3.289894 1.257272 -0.066658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105290 0.000000 3 C 1.449559 2.156734 0.000000 4 H 2.156734 2.366123 1.105290 0.000000 5 C 1.335226 2.114777 2.478314 3.404093 0.000000 6 H 2.142881 3.115315 2.792916 3.865533 1.098279 7 H 2.130057 2.465190 3.474457 4.286736 1.097719 8 C 2.478314 3.404093 1.335226 2.114777 3.007267 9 H 3.474457 4.286736 2.130057 2.465190 4.103237 10 H 2.792917 3.865533 2.142881 3.115315 2.804011 11 C 4.107310 4.943105 4.335004 5.250903 3.458785 12 H 5.011939 5.821113 5.363255 6.311501 4.171731 13 H 3.295745 4.016568 3.807933 4.698066 2.630939 14 C 4.335004 5.250906 4.107309 4.943103 3.993888 15 H 3.807934 4.698068 3.295744 4.016565 3.803964 16 H 5.363256 6.311504 5.011938 5.821111 4.996522 6 7 8 9 10 6 H 0.000000 7 H 1.851727 0.000000 8 C 2.804011 4.103237 0.000000 9 H 3.864447 5.197931 1.097719 0.000000 10 H 2.213392 3.864447 1.098279 1.851727 0.000000 11 C 2.885270 3.910997 3.993889 4.710508 3.355591 12 H 3.529733 4.422536 4.996524 5.712201 4.245551 13 H 2.352823 2.972023 3.803966 4.677590 3.330384 14 C 3.355587 4.710508 3.458785 3.910996 2.885273 15 H 3.330379 4.677590 2.630938 2.972020 2.352824 16 H 4.245547 5.712200 4.171731 4.422535 3.529735 11 12 13 14 15 11 C 0.000000 12 H 1.098737 0.000000 13 H 1.100177 1.851537 0.000000 14 C 1.326103 2.131142 2.130479 0.000000 15 H 2.130479 3.120857 2.510024 1.100177 0.000000 16 H 2.131142 2.514542 3.120857 1.098737 1.851537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859156 1.8041664 1.3649199 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8870468940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000287 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750984618115E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.63D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-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 -0.000231044 -0.000000884 -0.000003764 2 1 -0.000014300 0.000000324 -0.000004145 3 6 -0.000231041 0.000000884 -0.000003768 4 1 -0.000014299 -0.000000323 -0.000004147 5 6 -0.000271544 0.000004059 0.000051630 6 1 -0.000028520 -0.000000098 0.000008454 7 1 -0.000021679 0.000000387 0.000003534 8 6 -0.000271546 -0.000004059 0.000051631 9 1 -0.000021678 -0.000000387 0.000003532 10 1 -0.000028521 0.000000098 0.000008457 11 6 0.000489347 -0.000280929 -0.000046125 12 1 -0.000270461 0.000162793 -0.000196376 13 1 0.000348202 0.000159788 0.000186792 14 6 0.000489346 0.000280929 -0.000046122 15 1 0.000348200 -0.000159787 0.000186792 16 1 -0.000270461 -0.000162793 -0.000196376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489347 RMS 0.000179327 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 = 0.000000521 at pt 21 Maximum DWI gradient std dev = 0.374461212 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.21864 # 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 -1.700513 -0.724784 -0.162723 2 1 0 -2.492657 -1.183121 -0.782484 3 6 0 -1.700513 0.724783 -0.162724 4 1 0 -2.492654 1.183119 -0.782489 5 6 0 -0.845149 -1.503536 0.504156 6 1 0 -0.039212 -1.106518 1.135820 7 1 0 -0.900744 -2.598875 0.458041 8 6 0 -0.845151 1.503536 0.504156 9 1 0 -0.900744 2.598874 0.458038 10 1 0 -0.039216 1.106519 1.135824 11 6 0 2.426652 -0.663046 -0.350725 12 1 0 3.316878 -1.257327 -0.102512 13 1 0 1.532783 -1.254891 -0.598231 14 6 0 2.426651 0.663047 -0.350723 15 1 0 1.532782 1.254892 -0.598227 16 1 0 3.316877 1.257329 -0.102509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105291 0.000000 3 C 1.449566 2.156778 0.000000 4 H 2.156778 2.366240 1.105291 0.000000 5 C 1.335226 2.114802 2.478261 3.404092 0.000000 6 H 2.142862 3.115309 2.792812 3.865453 1.098252 7 H 2.130069 2.465248 3.474432 4.286790 1.097718 8 C 2.478261 3.404092 1.335226 2.114802 3.007071 9 H 3.474432 4.286790 2.130069 2.465248 4.103046 10 H 2.792812 3.865453 2.142862 3.115309 2.803733 11 C 4.131906 4.965530 4.358314 5.272032 3.484527 12 H 5.045933 5.849663 5.395053 6.337887 4.213210 13 H 3.305281 4.030293 3.816147 4.709776 2.632801 14 C 4.358315 5.272034 4.131905 4.965527 4.016165 15 H 3.816147 4.709779 3.305279 4.030290 3.805092 16 H 5.395053 6.337889 5.045932 5.849660 5.031190 6 7 8 9 10 6 H 0.000000 7 H 1.851688 0.000000 8 C 2.803733 4.103046 0.000000 9 H 3.864138 5.197749 1.097718 0.000000 10 H 2.213037 3.864138 1.098252 1.851688 0.000000 11 C 2.913241 3.933586 4.016166 4.729248 3.379600 12 H 3.580440 4.461200 5.031192 5.742199 4.287728 13 H 2.345233 2.973895 3.805094 4.678597 3.324813 14 C 3.379594 4.729248 3.484527 3.933584 2.913244 15 H 3.324807 4.678596 2.632800 2.973892 2.345234 16 H 4.287723 5.742198 4.213209 4.461198 3.580443 11 12 13 14 15 11 C 0.000000 12 H 1.098764 0.000000 13 H 1.100246 1.851685 0.000000 14 C 1.326093 2.131185 2.130434 0.000000 15 H 2.130434 3.120894 2.509783 1.100246 0.000000 16 H 2.131185 2.514656 3.120894 1.098764 1.851685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867723 1.7818051 1.3520655 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7202874785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000269 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750210893850E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=1.45D-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=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-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 -0.000202844 -0.000002566 -0.000012461 2 1 -0.000009525 0.000000802 -0.000005268 3 6 -0.000202841 0.000002567 -0.000012464 4 1 -0.000009523 -0.000000803 -0.000005268 5 6 -0.000260509 0.000005797 0.000060542 6 1 -0.000029935 -0.000000619 0.000009011 7 1 -0.000020662 0.000000484 0.000004359 8 6 -0.000260510 -0.000005797 0.000060543 9 1 -0.000020662 -0.000000484 0.000004360 10 1 -0.000029936 0.000000619 0.000009009 11 6 0.000452134 -0.000299538 -0.000046633 12 1 -0.000304078 0.000173621 -0.000189133 13 1 0.000375418 0.000170489 0.000179583 14 6 0.000452126 0.000299538 -0.000046630 15 1 0.000375422 -0.000170493 0.000179583 16 1 -0.000304075 -0.000173618 -0.000189132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452134 RMS 0.000179277 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 = 0.000000568 at pt 23 Maximum DWI gradient std dev = 0.413191248 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.46804 # 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 -1.707753 -0.724787 -0.163410 2 1 0 -2.497297 -1.183180 -0.786441 3 6 0 -1.707753 0.724786 -0.163412 4 1 0 -2.497294 1.183177 -0.786447 5 6 0 -0.854880 -1.503441 0.506769 6 1 0 -0.051951 -1.106347 1.142160 7 1 0 -0.909966 -2.598786 0.460218 8 6 0 -0.854881 1.503441 0.506769 9 1 0 -0.909966 2.598786 0.460215 10 1 0 -0.051955 1.106348 1.142164 11 6 0 2.443101 -0.663042 -0.352693 12 1 0 3.342445 -1.257395 -0.139934 13 1 0 1.540024 -1.254758 -0.564865 14 6 0 2.443101 0.663043 -0.352691 15 1 0 1.540023 1.254759 -0.564861 16 1 0 3.342443 1.257397 -0.139930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105292 0.000000 3 C 1.449573 2.156821 0.000000 4 H 2.156821 2.366357 1.105292 0.000000 5 C 1.335228 2.114827 2.478211 3.404093 0.000000 6 H 2.142844 3.115305 2.792713 3.865379 1.098225 7 H 2.130082 2.465304 3.474408 4.286844 1.097717 8 C 2.478211 3.404093 1.335228 2.114827 3.006881 9 H 3.474408 4.286844 2.130082 2.465304 4.102860 10 H 2.792713 3.865379 2.142844 3.115305 2.803464 11 C 4.155627 4.986604 4.380808 5.291897 3.510218 12 H 5.078259 5.875888 5.425319 6.362148 4.253974 13 H 3.315131 4.044031 3.824633 4.721501 2.635491 14 C 4.380809 5.291900 4.155625 4.986601 4.038440 15 H 3.824633 4.721503 3.315129 4.044027 3.806786 16 H 5.425319 6.362150 5.078258 5.875885 5.065369 6 7 8 9 10 6 H 0.000000 7 H 1.851650 0.000000 8 C 2.803464 4.102860 0.000000 9 H 3.863839 5.197571 1.097717 0.000000 10 H 2.212696 3.863839 1.098225 1.851650 0.000000 11 C 2.942175 3.956133 4.038442 4.747989 3.404504 12 H 3.631598 4.499167 5.065371 5.771768 4.330474 13 H 2.338878 2.976518 3.806788 4.680069 3.320116 14 C 3.404498 4.747989 3.510217 3.956131 2.942179 15 H 3.320110 4.680068 2.635489 2.976515 2.338879 16 H 4.330468 5.771768 4.253974 4.499165 3.631600 11 12 13 14 15 11 C 0.000000 12 H 1.098791 0.000000 13 H 1.100315 1.851835 0.000000 14 C 1.326084 2.131236 2.130381 0.000000 15 H 2.130381 3.120930 2.509516 1.100315 0.000000 16 H 2.131236 2.514792 3.120930 1.098791 1.851835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3865076 1.7602688 1.3397145 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5564023107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000252 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.749482068503E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-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 -0.000175347 -0.000004795 -0.000019099 2 1 -0.000004728 0.000001402 -0.000005565 3 6 -0.000175344 0.000004795 -0.000019103 4 1 -0.000004727 -0.000001401 -0.000005566 5 6 -0.000247775 0.000008151 0.000066305 6 1 -0.000031245 -0.000001220 0.000008691 7 1 -0.000019505 0.000000607 0.000004993 8 6 -0.000247776 -0.000008151 0.000066306 9 1 -0.000019503 -0.000000606 0.000004991 10 1 -0.000031247 0.000001220 0.000008694 11 6 0.000413902 -0.000318354 -0.000045975 12 1 -0.000338344 0.000184631 -0.000178811 13 1 0.000403042 0.000181269 0.000169461 14 6 0.000413901 0.000318353 -0.000045974 15 1 0.000403041 -0.000181270 0.000169462 16 1 -0.000338344 -0.000184630 -0.000178811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413902 RMS 0.000180027 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 = 0.000000612 at pt 25 Maximum DWI gradient std dev = 0.454652976 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.71744 # 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 -1.714486 -0.724790 -0.164424 2 1 0 -2.500889 -1.183237 -0.791378 3 6 0 -1.714485 0.724789 -0.164425 4 1 0 -2.500885 1.183235 -0.791384 5 6 0 -0.864710 -1.503348 0.509795 6 1 0 -0.065298 -1.106183 1.149517 7 1 0 -0.919282 -2.598699 0.462805 8 6 0 -0.864712 1.503348 0.509795 9 1 0 -0.919282 2.598699 0.462802 10 1 0 -0.065303 1.106184 1.149521 11 6 0 2.459179 -0.663038 -0.354768 12 1 0 3.366422 -1.257473 -0.178836 13 1 0 1.548085 -1.254612 -0.530234 14 6 0 2.459178 0.663039 -0.354766 15 1 0 1.548083 1.254613 -0.530230 16 1 0 3.366421 1.257475 -0.178832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.449579 2.156864 0.000000 4 H 2.156864 2.366472 1.105294 0.000000 5 C 1.335231 2.114853 2.478162 3.404096 0.000000 6 H 2.142830 3.115303 2.792619 3.865309 1.098200 7 H 2.130094 2.465358 3.474384 4.286897 1.097716 8 C 2.478162 3.404096 1.335231 2.114853 3.006696 9 H 3.474384 4.286897 2.130094 2.465358 4.102680 10 H 2.792619 3.865309 2.142830 3.115303 2.803205 11 C 4.178459 5.006346 4.402472 5.310517 3.535793 12 H 5.108775 5.899666 5.453915 6.384165 4.293850 13 H 3.325491 4.058014 3.833563 4.733440 2.639149 14 C 4.402473 5.310520 4.178457 5.006342 4.060657 15 H 3.833563 4.733443 3.325489 4.058009 3.809143 16 H 5.453915 6.384168 5.108773 5.899662 5.098904 6 7 8 9 10 6 H 0.000000 7 H 1.851612 0.000000 8 C 2.803205 4.102680 0.000000 9 H 3.863550 5.197399 1.097716 0.000000 10 H 2.212367 3.863550 1.098200 1.851612 0.000000 11 C 2.971907 3.978594 4.060658 4.766692 3.430166 12 H 3.682949 4.536282 5.098906 5.800778 4.373573 13 H 2.333794 2.980033 3.809146 4.682097 3.316316 14 C 3.430159 4.766692 3.535792 3.978591 2.971911 15 H 3.316309 4.682096 2.639147 2.980029 2.333797 16 H 4.373566 5.800778 4.293849 4.536279 3.682952 11 12 13 14 15 11 C 0.000000 12 H 1.098816 0.000000 13 H 1.100382 1.851983 0.000000 14 C 1.326077 2.131293 2.130321 0.000000 15 H 2.130321 3.120963 2.509225 1.100382 0.000000 16 H 2.131293 2.514948 3.120963 1.098816 1.851983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851472 1.7395567 1.3278663 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3954843146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000235 0.000000 0.000044 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748800980574E-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=1.48D-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=3.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 -0.000148802 -0.000007403 -0.000023476 2 1 -0.000000102 0.000002073 -0.000005072 3 6 -0.000148800 0.000007405 -0.000023478 4 1 -0.000000099 -0.000002075 -0.000005071 5 6 -0.000232900 0.000010915 0.000068630 6 1 -0.000032227 -0.000001854 0.000007566 7 1 -0.000018177 0.000000742 0.000005388 8 6 -0.000232898 -0.000010916 0.000068628 9 1 -0.000018178 -0.000000743 0.000005390 10 1 -0.000032229 0.000001855 0.000007562 11 6 0.000374439 -0.000336846 -0.000044081 12 1 -0.000372452 0.000195521 -0.000164926 13 1 0.000430220 0.000191815 0.000155971 14 6 0.000374432 0.000336846 -0.000044076 15 1 0.000430222 -0.000191819 0.000155971 16 1 -0.000372451 -0.000195518 -0.000164926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430222 RMS 0.000181347 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 = 0.000000654 at pt 25 Maximum DWI gradient std dev = 0.498524351 at pt 120 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 -1.714256 -0.724790 -0.164487 2 1 0 -2.500634 -1.183237 -0.791453 3 6 0 -1.714255 0.724789 -0.164489 4 1 0 -2.500631 1.183235 -0.791459 5 6 0 -0.864486 -1.503350 0.509717 6 1 0 -0.065132 -1.106179 1.149488 7 1 0 -0.919019 -2.598701 0.462688 8 6 0 -0.864487 1.503350 0.509717 9 1 0 -0.919019 2.598701 0.462685 10 1 0 -0.065136 1.106180 1.149492 11 6 0 2.458739 -0.663038 -0.354625 12 1 0 3.365651 -1.257461 -0.180952 13 1 0 1.547997 -1.254616 -0.527903 14 6 0 2.458738 0.663040 -0.354623 15 1 0 1.547996 1.254617 -0.527899 16 1 0 3.365650 1.257463 -0.180948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105283 0.000000 3 C 1.449580 2.156858 0.000000 4 H 2.156858 2.366471 1.105283 0.000000 5 C 1.335222 2.114828 2.478158 3.404081 0.000000 6 H 2.142802 3.115263 2.792595 3.865274 1.098188 7 H 2.130092 2.465343 3.474383 4.286889 1.097715 8 C 2.478158 3.404081 1.335222 2.114828 3.006700 9 H 3.474383 4.286889 2.130092 2.465343 4.102683 10 H 2.792595 3.865274 2.142802 3.115263 2.803198 11 C 4.177781 5.005677 4.401829 5.309887 3.535114 12 H 5.107785 5.898434 5.452985 6.383023 4.293197 13 H 3.324918 4.057828 3.833068 4.733283 2.637915 14 C 4.401830 5.309890 4.177779 5.005674 4.060067 15 H 3.833067 4.733285 3.324916 4.057824 3.808293 16 H 5.452985 6.383026 5.107783 5.898430 5.098348 6 7 8 9 10 6 H 0.000000 7 H 1.851604 0.000000 8 C 2.803198 4.102683 0.000000 9 H 3.863542 5.197402 1.097715 0.000000 10 H 2.212359 3.863542 1.098188 1.851604 0.000000 11 C 2.971305 3.977944 4.060069 4.766150 3.429643 12 H 3.682829 4.535592 5.098350 5.800229 4.373464 13 H 2.331922 2.978926 3.808295 4.681398 3.314998 14 C 3.429636 4.766151 3.535114 3.977942 2.971309 15 H 3.314991 4.681397 2.637913 2.978923 2.331924 16 H 4.373457 5.800229 4.293197 4.535589 3.682832 11 12 13 14 15 11 C 0.000000 12 H 1.098176 0.000000 13 H 1.099746 1.850473 0.000000 14 C 1.326078 2.130957 2.129995 0.000000 15 H 2.129995 3.120061 2.509233 1.099746 0.000000 16 H 2.130957 2.514924 3.120061 1.098176 1.850473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853659 1.7401681 1.3282018 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4045438136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000010 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) = 0.748787384513E-01 A.U. after 8 cycles NFock= 7 Conv=0.70D-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 -0.000153722 -0.000000082 -0.000027940 2 1 -0.000006103 -0.000000111 -0.000010772 3 6 -0.000153713 0.000000083 -0.000027951 4 1 -0.000006099 0.000000111 -0.000010776 5 6 -0.000234325 0.000002166 0.000076090 6 1 -0.000027224 0.000000322 0.000015596 7 1 -0.000018637 0.000000171 0.000005505 8 6 -0.000234330 -0.000002166 0.000076095 9 1 -0.000018633 -0.000000171 0.000005501 10 1 -0.000027228 -0.000000322 0.000015601 11 6 0.000376983 -0.000000772 -0.000049772 12 1 0.000044573 0.000000421 -0.000081371 13 1 0.000018454 0.000000816 0.000072664 14 6 0.000376979 0.000000772 -0.000049766 15 1 0.000018453 -0.000000817 0.000072666 16 1 0.000044572 -0.000000420 -0.000081370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376983 RMS 0.000101129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007022495 Magnitude of analytic gradient = 0.0007006444 Magnitude of difference = 0.0000055963 Angle between gradients (degrees)= 0.4379 Pt 56 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000808 at pt 95 Maximum DWI gradient std dev = 0.795631570 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.96682 # 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 -1.720744 -0.724793 -0.165723 2 1 0 -2.503550 -1.183294 -0.797125 3 6 0 -1.720742 0.724792 -0.165725 4 1 0 -2.503544 1.183292 -0.797135 5 6 0 -0.874582 -1.503259 0.513138 6 1 0 -0.079105 -1.106025 1.157661 7 1 0 -0.928642 -2.598616 0.465716 8 6 0 -0.874583 1.503259 0.513138 9 1 0 -0.928641 2.598616 0.465711 10 1 0 -0.079112 1.106025 1.157668 11 6 0 2.474854 -0.663035 -0.356889 12 1 0 3.388650 -1.257559 -0.219241 13 1 0 1.557069 -1.254459 -0.494208 14 6 0 2.474853 0.663036 -0.356887 15 1 0 1.557066 1.254459 -0.494203 16 1 0 3.388648 1.257562 -0.219237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105295 0.000000 3 C 1.449585 2.156906 0.000000 4 H 2.156906 2.366586 1.105295 0.000000 5 C 1.335234 2.114877 2.478115 3.404098 0.000000 6 H 2.142816 3.115300 2.792528 3.865242 1.098175 7 H 2.130106 2.465408 3.474360 4.286949 1.097715 8 C 2.478115 3.404098 1.335234 2.114877 3.006518 9 H 3.474360 4.286949 2.130106 2.465408 4.102505 10 H 2.792528 3.865242 2.142816 3.115300 2.802955 11 C 4.200404 5.024836 4.423306 5.327962 3.561129 12 H 5.137374 5.920936 5.480737 6.403879 4.332655 13 H 3.336541 4.072523 3.843095 4.745837 2.643780 14 C 4.423306 5.327967 4.200401 5.024830 4.082706 15 H 3.843095 4.745841 3.336536 4.072516 3.812173 16 H 5.480737 6.403884 5.137371 5.920929 5.131631 6 7 8 9 10 6 H 0.000000 7 H 1.851575 0.000000 8 C 2.802955 4.102505 0.000000 9 H 3.863271 5.197231 1.097715 0.000000 10 H 2.212050 3.863271 1.098175 1.851575 0.000000 11 C 3.002134 4.000867 4.082708 4.785270 3.456327 12 H 3.734187 4.572375 5.131633 5.829087 4.416762 13 H 2.329758 2.984454 3.812176 4.684697 3.313257 14 C 3.456318 4.785271 3.561129 4.000863 3.002141 15 H 3.313246 4.684696 2.643777 2.984449 2.329762 16 H 4.416752 5.829087 4.332653 4.572370 3.734192 11 12 13 14 15 11 C 0.000000 12 H 1.098832 0.000000 13 H 1.100440 1.852109 0.000000 14 C 1.326071 2.131352 2.130252 0.000000 15 H 2.130252 3.120984 2.508919 1.100440 0.000000 16 H 2.131352 2.515121 3.120984 1.098832 1.852109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3828145 1.7196851 1.3165220 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2380016971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000225 0.000000 0.000051 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748171379505E-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=1.50D-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=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.08D-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=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 -0.000123675 -0.000009891 -0.000025857 2 1 0.000003954 0.000002681 -0.000004173 3 6 -0.000123666 0.000009900 -0.000025862 4 1 0.000003963 -0.000002687 -0.000004164 5 6 -0.000216081 0.000013489 0.000068227 6 1 -0.000032476 -0.000002371 0.000006133 7 1 -0.000016718 0.000000847 0.000005554 8 6 -0.000216078 -0.000013495 0.000068224 9 1 -0.000016720 -0.000000849 0.000005558 10 1 -0.000032485 0.000002376 0.000006120 11 6 0.000334204 -0.000351526 -0.000041515 12 1 -0.000401053 0.000204137 -0.000146022 13 1 0.000451841 0.000200102 0.000137651 14 6 0.000334180 0.000351526 -0.000041507 15 1 0.000451853 -0.000200114 0.000137653 16 1 -0.000401044 -0.000204126 -0.000146019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451853 RMS 0.000181774 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 = 0.000000760 at pt 34 Maximum DWI gradient std dev = 0.519125781 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 -1.720508 -0.724793 -0.165783 2 1 0 -2.503310 -1.183294 -0.797166 3 6 0 -1.720507 0.724792 -0.165785 4 1 0 -2.503305 1.183292 -0.797173 5 6 0 -0.874329 -1.503260 0.513030 6 1 0 -0.078888 -1.106019 1.157567 7 1 0 -0.928352 -2.598616 0.465572 8 6 0 -0.874331 1.503260 0.513029 9 1 0 -0.928352 2.598616 0.465568 10 1 0 -0.078894 1.106020 1.157572 11 6 0 2.474381 -0.663035 -0.356720 12 1 0 3.387732 -1.257546 -0.221391 13 1 0 1.557061 -1.254464 -0.491792 14 6 0 2.474380 0.663036 -0.356717 15 1 0 1.557059 1.254464 -0.491788 16 1 0 3.387730 1.257548 -0.221386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105281 0.000000 3 C 1.449585 2.156899 0.000000 4 H 2.156899 2.366586 1.105281 0.000000 5 C 1.335222 2.114845 2.478109 3.404080 0.000000 6 H 2.142780 3.115248 2.792498 3.865198 1.098160 7 H 2.130102 2.465388 3.474358 4.286937 1.097713 8 C 2.478109 3.404080 1.335222 2.114845 3.006521 9 H 3.474358 4.286937 2.130102 2.465388 4.102506 10 H 2.792498 3.865198 2.142780 3.115248 2.802945 11 C 4.199686 5.024149 4.422624 5.327315 3.560379 12 H 5.136247 5.919578 5.479677 6.402619 4.331849 13 H 3.336060 4.072461 3.842680 4.745787 2.642580 14 C 4.422625 5.327319 4.199684 5.024143 4.082052 15 H 3.842680 4.745790 3.336056 4.072455 3.811345 16 H 5.479677 6.402623 5.136244 5.919573 5.130943 6 7 8 9 10 6 H 0.000000 7 H 1.851564 0.000000 8 C 2.802945 4.102506 0.000000 9 H 3.863259 5.197232 1.097713 0.000000 10 H 2.212040 3.863259 1.098160 1.851564 0.000000 11 C 3.001413 4.000154 4.082054 4.784675 3.455698 12 H 3.733891 4.571539 5.130946 5.828420 4.416501 13 H 2.327822 2.983383 3.811349 4.684020 3.311894 14 C 3.455690 4.784676 3.560379 4.000151 3.001419 15 H 3.311884 4.684019 2.642577 2.983378 2.327825 16 H 4.416492 5.828420 4.331847 4.571535 3.733894 11 12 13 14 15 11 C 0.000000 12 H 1.098165 0.000000 13 H 1.099776 1.850535 0.000000 14 C 1.326072 2.131000 2.129912 0.000000 15 H 2.129912 3.120044 2.508928 1.099776 0.000000 16 H 2.131000 2.515095 3.120044 1.098165 1.850535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830610 1.7203344 1.3168799 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2475806158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748156795065E-01 A.U. after 8 cycles NFock= 7 Conv=0.88D-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 -0.000130283 -0.000000076 -0.000031685 2 1 -0.000003839 -0.000000091 -0.000011329 3 6 -0.000130278 0.000000077 -0.000031692 4 1 -0.000003834 0.000000092 -0.000011335 5 6 -0.000216088 0.000002308 0.000076649 6 1 -0.000025443 0.000000476 0.000016030 7 1 -0.000017215 -0.000000417 0.000005644 8 6 -0.000216089 -0.000002309 0.000076651 9 1 -0.000017210 0.000000417 0.000005639 10 1 -0.000025450 -0.000000476 0.000016038 11 6 0.000336846 -0.000001460 -0.000047037 12 1 0.000036573 0.000000821 -0.000077353 13 1 0.000019449 0.000001055 0.000069077 14 6 0.000336840 0.000001459 -0.000047024 15 1 0.000019447 -0.000001057 0.000069079 16 1 0.000036571 -0.000000820 -0.000077352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336846 RMS 0.000091305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000153 Magnitude of corrector gradient = 0.0006344072 Magnitude of analytic gradient = 0.0006325793 Magnitude of difference = 0.0000061988 Angle between gradients (degrees)= 0.5357 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000820 at pt 128 Maximum DWI gradient std dev = 0.858015788 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.21619 # 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 -1.726561 -0.724796 -0.167279 2 1 0 -2.505343 -1.183350 -0.803603 3 6 0 -1.726559 0.724795 -0.167283 4 1 0 -2.505334 1.183348 -0.803616 5 6 0 -0.884511 -1.503173 0.516783 6 1 0 -0.093343 -1.105874 1.166508 7 1 0 -0.938081 -2.598535 0.468957 8 6 0 -0.884513 1.503173 0.516783 9 1 0 -0.938079 2.598535 0.468951 10 1 0 -0.093352 1.105875 1.166517 11 6 0 2.490177 -0.663032 -0.359071 12 1 0 3.408995 -1.257653 -0.260753 13 1 0 1.567208 -1.254295 -0.457202 14 6 0 2.490175 0.663034 -0.359068 15 1 0 1.567204 1.254294 -0.457196 16 1 0 3.408992 1.257656 -0.260747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.449590 2.156947 0.000000 4 H 2.156947 2.366697 1.105297 0.000000 5 C 1.335238 2.114900 2.478070 3.404102 0.000000 6 H 2.142804 3.115298 2.792443 3.865181 1.098151 7 H 2.130117 2.465455 3.474337 4.286999 1.097714 8 C 2.478070 3.404102 1.335238 2.114900 3.006345 9 H 3.474337 4.286999 2.130117 2.465455 4.102336 10 H 2.792443 3.865181 2.142804 3.115298 2.802716 11 C 4.221550 5.042178 4.443389 5.344331 3.586290 12 H 5.163973 5.939663 5.505702 6.421252 4.370245 13 H 3.348633 4.087872 3.853537 4.758960 2.649814 14 C 4.443390 5.344338 4.221545 5.042168 4.104640 15 H 3.853536 4.758965 3.348626 4.087861 3.816172 16 H 5.505702 6.421258 5.163967 5.939653 5.163419 6 7 8 9 10 6 H 0.000000 7 H 1.851539 0.000000 8 C 2.802716 4.102336 0.000000 9 H 3.863005 5.197070 1.097714 0.000000 10 H 2.211749 3.863005 1.098151 1.851539 0.000000 11 C 3.032833 4.023028 4.104643 4.803788 3.482969 12 H 3.785034 4.607332 5.163422 5.856595 4.459798 13 H 2.327207 2.990188 3.816178 4.688126 3.311243 14 C 3.482956 4.803790 3.586289 4.023022 3.032842 15 H 3.311228 4.688124 2.649810 2.990180 2.327213 16 H 4.459785 5.856596 4.370242 4.607324 3.785041 11 12 13 14 15 11 C 0.000000 12 H 1.098848 0.000000 13 H 1.100497 1.852237 0.000000 14 C 1.326066 2.131415 2.130176 0.000000 15 H 2.130176 3.121003 2.508590 1.100497 0.000000 16 H 2.131415 2.515308 3.121003 1.098848 1.852238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3794805 1.7005591 1.3056320 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0829734087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000210 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747599449154E-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=1.51D-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=1.95D-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= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-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 -0.000099919 -0.000012635 -0.000025569 2 1 0.000007629 0.000003338 -0.000002407 3 6 -0.000099909 0.000012647 -0.000025576 4 1 0.000007641 -0.000003345 -0.000002395 5 6 -0.000196217 0.000016305 0.000063692 6 1 -0.000032174 -0.000002908 0.000003813 7 1 -0.000015025 0.000000966 0.000005429 8 6 -0.000196214 -0.000016312 0.000063690 9 1 -0.000015027 -0.000000968 0.000005434 10 1 -0.000032185 0.000002915 0.000003795 11 6 0.000292277 -0.000366169 -0.000037416 12 1 -0.000429850 0.000212884 -0.000123829 13 1 0.000473273 0.000208366 0.000116285 14 6 0.000292242 0.000366170 -0.000037409 15 1 0.000473292 -0.000208385 0.000116286 16 1 -0.000429834 -0.000212868 -0.000123825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473292 RMS 0.000182832 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 = 0.000000583 at pt 161 Maximum DWI gradient std dev = 0.577633791 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 -1.726299 -0.724796 -0.167339 2 1 0 -2.505093 -1.183350 -0.803617 3 6 0 -1.726297 0.724795 -0.167342 4 1 0 -2.505086 1.183348 -0.803628 5 6 0 -0.884211 -1.503174 0.516643 6 1 0 -0.093065 -1.105867 1.166361 7 1 0 -0.937740 -2.598536 0.468779 8 6 0 -0.884212 1.503174 0.516643 9 1 0 -0.937739 2.598536 0.468774 10 1 0 -0.093072 1.105868 1.166368 11 6 0 2.489632 -0.663033 -0.358870 12 1 0 3.407901 -1.257637 -0.263122 13 1 0 1.567232 -1.254303 -0.454510 14 6 0 2.489630 0.663034 -0.358867 15 1 0 1.567228 1.254302 -0.454504 16 1 0 3.407897 1.257641 -0.263116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105279 0.000000 3 C 1.449590 2.156938 0.000000 4 H 2.156938 2.366697 1.105279 0.000000 5 C 1.335222 2.114860 2.478062 3.404078 0.000000 6 H 2.142761 3.115236 2.792407 3.865127 1.098134 7 H 2.130111 2.465429 3.474334 4.286984 1.097713 8 C 2.478062 3.404078 1.335222 2.114860 3.006348 9 H 3.474334 4.286984 2.130111 2.465429 4.102338 10 H 2.792407 3.865127 2.142761 3.115236 2.802703 11 C 4.220731 5.041409 4.442613 5.343607 3.585411 12 H 5.162664 5.938110 5.504471 6.419810 4.369273 13 H 3.348162 4.087877 3.853132 4.758970 2.648518 14 C 4.442613 5.343612 4.220727 5.041401 4.103873 15 H 3.853131 4.758973 3.348156 4.087868 3.815280 16 H 5.504471 6.419815 5.162659 5.938101 5.162588 6 7 8 9 10 6 H 0.000000 7 H 1.851528 0.000000 8 C 2.802703 4.102338 0.000000 9 H 3.862991 5.197071 1.097713 0.000000 10 H 2.211735 3.862991 1.098134 1.851528 0.000000 11 C 3.031955 4.022195 4.103876 4.803092 3.482201 12 H 3.784602 4.606330 5.162591 5.855794 4.459418 13 H 2.325046 2.989031 3.815285 4.687398 3.309723 14 C 3.482189 4.803093 3.585410 4.022190 3.031962 15 H 3.309710 4.687396 2.648514 2.989024 2.325050 16 H 4.459407 5.855795 4.369270 4.606324 3.784607 11 12 13 14 15 11 C 0.000000 12 H 1.098153 0.000000 13 H 1.099805 1.850595 0.000000 14 C 1.326067 2.131048 2.129824 0.000000 15 H 2.129824 3.120023 2.508606 1.099805 0.000000 16 H 2.131048 2.515278 3.120023 1.098153 1.850595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3797576 1.7012935 1.3060400 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0935308509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000010 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) = 0.747583482998E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-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 -0.000108399 -0.000000071 -0.000033121 2 1 -0.000002066 -0.000000082 -0.000011272 3 6 -0.000108399 0.000000072 -0.000033120 4 1 -0.000002064 0.000000082 -0.000011274 5 6 -0.000194363 0.000001659 0.000074377 6 1 -0.000023805 0.000000236 0.000015158 7 1 -0.000015517 0.000000131 0.000005590 8 6 -0.000194363 -0.000001659 0.000074376 9 1 -0.000015514 -0.000000131 0.000005587 10 1 -0.000023807 -0.000000236 0.000015161 11 6 0.000294963 -0.000001382 -0.000043149 12 1 0.000029167 0.000000789 -0.000071703 13 1 0.000020025 0.000001125 0.000064117 14 6 0.000294956 0.000001380 -0.000043143 15 1 0.000020024 -0.000001126 0.000064118 16 1 0.000029165 -0.000000788 -0.000071703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294963 RMS 0.000080811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000210 Magnitude of corrector gradient = 0.0005622394 Magnitude of analytic gradient = 0.0005598739 Magnitude of difference = 0.0000080459 Angle between gradients (degrees)= 0.7853 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000719 at pt 151 Maximum DWI gradient std dev = 0.930542095 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.46554 # 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 -1.731983 -0.724798 -0.169046 2 1 0 -2.506384 -1.183403 -0.810658 3 6 0 -1.731981 0.724797 -0.169049 4 1 0 -2.506375 1.183401 -0.810671 5 6 0 -0.894470 -1.503091 0.520665 6 1 0 -0.107906 -1.105734 1.175882 7 1 0 -0.947581 -2.598458 0.472473 8 6 0 -0.894472 1.503091 0.520665 9 1 0 -0.947579 2.598458 0.472467 10 1 0 -0.107915 1.105735 1.175891 11 6 0 2.505163 -0.663031 -0.361292 12 1 0 3.427356 -1.257752 -0.303276 13 1 0 1.578634 -1.254124 -0.419274 14 6 0 2.505161 0.663032 -0.361288 15 1 0 1.578629 1.254122 -0.419267 16 1 0 3.427352 1.257756 -0.303269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105298 0.000000 3 C 1.449594 2.156986 0.000000 4 H 2.156986 2.366805 1.105298 0.000000 5 C 1.335241 2.114921 2.478026 3.404106 0.000000 6 H 2.142795 3.115297 2.792365 3.865125 1.098128 7 H 2.130126 2.465497 3.474314 4.287046 1.097713 8 C 2.478026 3.404106 1.335241 2.114921 3.006182 9 H 3.474314 4.287046 2.130126 2.465497 4.102176 10 H 2.792365 3.865125 2.142795 3.115297 2.802492 11 C 4.241955 5.058491 4.462781 5.359736 3.611241 12 H 5.188530 5.955858 5.528768 6.436291 4.406502 13 H 3.361991 4.104334 3.865088 4.773051 2.657389 14 C 4.462781 5.359743 4.241950 5.058480 4.126430 15 H 3.865086 4.773055 3.361984 4.104322 3.821246 16 H 5.528768 6.436298 5.188523 5.955846 5.194159 6 7 8 9 10 6 H 0.000000 7 H 1.851504 0.000000 8 C 2.802492 4.102176 0.000000 9 H 3.862756 5.196917 1.097713 0.000000 10 H 2.211469 3.862756 1.098128 1.851504 0.000000 11 C 3.063824 4.045058 4.126433 4.822229 3.509934 12 H 3.835244 4.641052 5.194163 5.883213 4.502460 13 H 2.326146 2.997367 3.821253 4.692477 3.310277 14 C 3.509920 4.822230 3.611239 4.045051 3.063833 15 H 3.310260 4.692475 2.657384 2.997359 2.326151 16 H 4.502446 5.883214 4.406497 4.641042 3.835249 11 12 13 14 15 11 C 0.000000 12 H 1.098863 0.000000 13 H 1.100550 1.852362 0.000000 14 C 1.326062 2.131483 2.130094 0.000000 15 H 2.130094 3.121018 2.508246 1.100550 0.000000 16 H 2.131483 2.515507 3.121018 1.098863 1.852362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3752289 1.6821383 1.2951675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9302179351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000197 0.000000 0.000063 Rot= 1.000000 0.000000 -0.000101 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747091449717E-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=2.07D-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=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-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 -0.000078087 -0.000015114 -0.000022873 2 1 0.000010506 0.000003911 -0.000000122 3 6 -0.000078082 0.000015118 -0.000022879 4 1 0.000010509 -0.000003913 -0.000000119 5 6 -0.000173166 0.000018760 0.000055522 6 1 -0.000030910 -0.000003340 0.000001007 7 1 -0.000013107 0.000001060 0.000005002 8 6 -0.000173165 -0.000018761 0.000055522 9 1 -0.000013108 -0.000001061 0.000005003 10 1 -0.000030913 0.000003342 0.000001001 11 6 0.000248984 -0.000380357 -0.000032062 12 1 -0.000457366 0.000221428 -0.000097866 13 1 0.000493146 0.000216316 0.000091393 14 6 0.000248966 0.000380356 -0.000032056 15 1 0.000493152 -0.000216322 0.000091393 16 1 -0.000457360 -0.000221422 -0.000097865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493152 RMS 0.000184321 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 = 0.000000831 at pt 42 Maximum DWI gradient std dev = 0.690911830 at pt 153 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 -1.731686 -0.724798 -0.169108 2 1 0 -2.506118 -1.183403 -0.810648 3 6 0 -1.731684 0.724797 -0.169112 4 1 0 -2.506109 1.183401 -0.810660 5 6 0 -0.894112 -1.503092 0.520490 6 1 0 -0.107556 -1.105726 1.175677 7 1 0 -0.947178 -2.598459 0.472255 8 6 0 -0.894114 1.503092 0.520490 9 1 0 -0.947176 2.598459 0.472250 10 1 0 -0.107564 1.105727 1.175686 11 6 0 2.504528 -0.663031 -0.361052 12 1 0 3.426050 -1.257735 -0.305927 13 1 0 1.578689 -1.254136 -0.416231 14 6 0 2.504526 0.663032 -0.361048 15 1 0 1.578685 1.254134 -0.416224 16 1 0 3.426046 1.257739 -0.305920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105277 0.000000 3 C 1.449595 2.156976 0.000000 4 H 2.156976 2.366805 1.105277 0.000000 5 C 1.335222 2.114874 2.478017 3.404077 0.000000 6 H 2.142744 3.115224 2.792322 3.865061 1.098108 7 H 2.130119 2.465465 3.474310 4.287028 1.097712 8 C 2.478017 3.404077 1.335222 2.114874 3.006184 9 H 3.474310 4.287028 2.130119 2.465465 4.102178 10 H 2.792322 3.865061 2.142744 3.115224 2.802476 11 C 4.241010 5.057618 4.461883 5.358913 3.610204 12 H 5.187002 5.954065 5.527330 6.434626 4.405334 13 H 3.361526 4.104414 3.864688 4.773127 2.655969 14 C 4.461884 5.358919 4.241006 5.057608 4.125523 15 H 3.864686 4.773131 3.361519 4.104403 3.820269 16 H 5.527329 6.434632 5.186996 5.954053 5.193160 6 7 8 9 10 6 H 0.000000 7 H 1.851491 0.000000 8 C 2.802476 4.102178 0.000000 9 H 3.862739 5.196918 1.097712 0.000000 10 H 2.211452 3.862739 1.098108 1.851491 0.000000 11 C 3.062760 4.044077 4.125527 4.821407 3.509002 12 H 3.834661 4.639853 5.193163 5.882253 4.501950 13 H 2.323708 2.996100 3.820276 4.691682 3.308565 14 C 3.508988 4.821408 3.610202 4.044071 3.062768 15 H 3.308549 4.691679 2.655964 2.996092 2.323712 16 H 4.501937 5.882253 4.405330 4.639844 3.834666 11 12 13 14 15 11 C 0.000000 12 H 1.098142 0.000000 13 H 1.099831 1.850654 0.000000 14 C 1.326063 2.131101 2.129730 0.000000 15 H 2.129730 3.120002 2.508271 1.099831 0.000000 16 H 2.131101 2.515474 3.120002 1.098142 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): 4.3755351 1.6829774 1.2956378 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9419156308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000010 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747074017937E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000088274 -0.000000079 -0.000032112 2 1 -0.000000802 -0.000000062 -0.000010539 3 6 -0.000088271 0.000000080 -0.000032115 4 1 -0.000000800 0.000000062 -0.000010542 5 6 -0.000169970 0.000001378 0.000068308 6 1 -0.000021184 0.000000185 0.000013834 7 1 -0.000013625 0.000000109 0.000005225 8 6 -0.000169970 -0.000001378 0.000068308 9 1 -0.000013623 -0.000000108 0.000005223 10 1 -0.000021187 -0.000000185 0.000013838 11 6 0.000251919 -0.000002116 -0.000038003 12 1 0.000021138 0.000001243 -0.000064447 13 1 0.000020802 0.000001508 0.000057732 14 6 0.000251911 0.000002115 -0.000037997 15 1 0.000020800 -0.000001510 0.000057733 16 1 0.000021136 -0.000001242 -0.000064447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251919 RMS 0.000069709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000296 Magnitude of corrector gradient = 0.0004860065 Magnitude of analytic gradient = 0.0004829603 Magnitude of difference = 0.0000107213 Angle between gradients (degrees)= 1.2157 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000873 at pt 164 Maximum DWI gradient std dev = 1.020254552 at pt 127 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 14.71485 # 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 -1.737101 -0.724799 -0.170958 2 1 0 -2.506871 -1.183454 -0.818085 3 6 0 -1.737098 0.724798 -0.170962 4 1 0 -2.506860 1.183452 -0.818100 5 6 0 -0.904447 -1.503015 0.524703 6 1 0 -0.122666 -1.105608 1.185551 7 1 0 -0.957150 -2.598387 0.476197 8 6 0 -0.904449 1.503015 0.524703 9 1 0 -0.957147 2.598387 0.476190 10 1 0 -0.122676 1.105609 1.185561 11 6 0 2.519885 -0.663029 -0.363529 12 1 0 3.443687 -1.257854 -0.346524 13 1 0 1.591540 -1.253949 -0.380664 14 6 0 2.519882 0.663030 -0.363525 15 1 0 1.591535 1.253946 -0.380656 16 1 0 3.443681 1.257859 -0.346516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105298 0.000000 3 C 1.449598 2.157023 0.000000 4 H 2.157023 2.366907 1.105298 0.000000 5 C 1.335244 2.114937 2.477985 3.404108 0.000000 6 H 2.142786 3.115293 2.792294 3.865073 1.098105 7 H 2.130132 2.465530 3.474291 4.287087 1.097712 8 C 2.477985 3.404108 1.335244 2.114937 3.006030 9 H 3.474291 4.287087 2.130132 2.465530 4.102028 10 H 2.792294 3.865073 2.142786 3.115293 2.802288 11 C 4.261787 5.074026 4.481635 5.374411 3.636011 12 H 5.211097 5.969677 5.549979 6.449137 4.441330 13 H 3.376956 4.122291 3.878047 4.788440 2.666773 14 C 4.481635 5.374418 4.261781 5.074013 4.148099 15 H 3.878044 4.788444 3.376946 4.122277 3.827588 16 H 5.549979 6.449144 5.211089 5.969663 5.223760 6 7 8 9 10 6 H 0.000000 7 H 1.851469 0.000000 8 C 2.802288 4.102028 0.000000 9 H 3.862529 5.196775 1.097712 0.000000 10 H 2.211217 3.862529 1.098105 1.851469 0.000000 11 C 3.094931 4.067004 4.148103 4.840632 3.537074 12 H 3.884496 4.673464 5.223765 5.908875 4.544468 13 H 2.326701 3.006252 3.827597 4.697925 3.310455 14 C 3.537057 4.840633 3.636009 4.066996 3.094941 15 H 3.310435 4.697921 2.666767 3.006242 2.326706 16 H 4.544452 5.908876 4.441324 4.673452 3.884501 11 12 13 14 15 11 C 0.000000 12 H 1.098871 0.000000 13 H 1.100592 1.852465 0.000000 14 C 1.326059 2.131549 2.130004 0.000000 15 H 2.130004 3.121021 2.507894 1.100592 0.000000 16 H 2.131549 2.515713 3.121021 1.098871 1.852465 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3701808 1.6643169 1.2850576 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7790004947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000188 0.000000 0.000066 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746654442001E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-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 -0.000058674 -0.000016975 -0.000017896 2 1 0.000012281 0.000004308 0.000002443 3 6 -0.000058666 0.000016982 -0.000017902 4 1 0.000012289 -0.000004312 0.000002450 5 6 -0.000146663 0.000020446 0.000043877 6 1 -0.000028412 -0.000003580 -0.000001998 7 1 -0.000010946 0.000001107 0.000004247 8 6 -0.000146662 -0.000020451 0.000043878 9 1 -0.000010946 -0.000001108 0.000004249 10 1 -0.000028420 0.000003584 -0.000002007 11 6 0.000204435 -0.000391008 -0.000025543 12 1 -0.000479274 0.000227960 -0.000068113 13 1 0.000507250 0.000222203 0.000062981 14 6 0.000204412 0.000391007 -0.000025534 15 1 0.000507260 -0.000222213 0.000062981 16 1 -0.000479265 -0.000227952 -0.000068113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507260 RMS 0.000184991 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 = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.772884547 at pt 171 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 -1.736756 -0.724800 -0.171031 2 1 0 -2.506570 -1.183454 -0.818066 3 6 0 -1.736753 0.724799 -0.171035 4 1 0 -2.506560 1.183452 -0.818080 5 6 0 -0.904020 -1.503016 0.524489 6 1 0 -0.122239 -1.105598 1.185295 7 1 0 -0.956670 -2.598388 0.475933 8 6 0 -0.904021 1.503016 0.524488 9 1 0 -0.956667 2.598388 0.475926 10 1 0 -0.122249 1.105599 1.185305 11 6 0 2.519134 -0.663029 -0.363240 12 1 0 3.442123 -1.257836 -0.349544 13 1 0 1.591623 -1.253966 -0.377164 14 6 0 2.519132 0.663030 -0.363236 15 1 0 1.591617 1.253963 -0.377156 16 1 0 3.442118 1.257841 -0.349536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105275 0.000000 3 C 1.449598 2.157011 0.000000 4 H 2.157011 2.366907 1.105275 0.000000 5 C 1.335222 2.114885 2.477974 3.404076 0.000000 6 H 2.142730 3.115213 2.792247 3.865003 1.098083 7 H 2.130124 2.465494 3.474286 4.287067 1.097711 8 C 2.477974 3.404077 1.335222 2.114885 3.006032 9 H 3.474286 4.287067 2.130124 2.465494 4.102029 10 H 2.792247 3.865003 2.142730 3.115213 2.802270 11 C 4.260676 5.073008 4.480579 5.373451 3.634780 12 H 5.209298 5.967579 5.548285 6.447189 4.439933 13 H 3.376479 4.122445 3.877639 4.788582 2.665190 14 C 4.480579 5.373458 4.260670 5.072997 4.147020 15 H 3.877635 4.788585 3.376470 4.122432 3.826500 16 H 5.548284 6.447196 5.209290 5.967565 5.222563 6 7 8 9 10 6 H 0.000000 7 H 1.851456 0.000000 8 C 2.802270 4.102029 0.000000 9 H 3.862511 5.196776 1.097711 0.000000 10 H 2.211198 3.862511 1.098083 1.851456 0.000000 11 C 3.093652 4.065838 4.147024 4.839653 3.535951 12 H 3.883759 4.672031 5.222567 5.907726 4.543824 13 H 2.323922 3.004836 3.826508 4.697039 3.308506 14 C 3.535935 4.839654 3.634778 4.065831 3.093661 15 H 3.308487 4.697035 2.665184 3.004827 2.323926 16 H 4.543808 5.907727 4.439928 4.672020 3.883764 11 12 13 14 15 11 C 0.000000 12 H 1.098131 0.000000 13 H 1.099854 1.850711 0.000000 14 C 1.326059 2.131156 2.129634 0.000000 15 H 2.129634 3.119979 2.507929 1.099854 0.000000 16 H 2.131156 2.515677 3.119979 1.098131 1.850711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3705062 1.6652878 1.2856079 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7920240454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000011 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746635711994E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000070154 -0.000000094 -0.000028621 2 1 -0.000000089 -0.000000039 -0.000009146 3 6 -0.000070151 0.000000095 -0.000028624 4 1 -0.000000086 0.000000040 -0.000009149 5 6 -0.000142533 0.000001082 0.000058726 6 1 -0.000017938 0.000000130 0.000011789 7 1 -0.000011492 0.000000085 0.000004572 8 6 -0.000142534 -0.000001082 0.000058726 9 1 -0.000011490 -0.000000085 0.000004570 10 1 -0.000017941 -0.000000130 0.000011792 11 6 0.000207711 -0.000003266 -0.000031686 12 1 0.000013037 0.000001951 -0.000055376 13 1 0.000021460 0.000002114 0.000049741 14 6 0.000207704 0.000003265 -0.000031681 15 1 0.000021458 -0.000002115 0.000049742 16 1 0.000013036 -0.000001950 -0.000055375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207711 RMS 0.000057930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000426 Magnitude of corrector gradient = 0.0004052246 Magnitude of analytic gradient = 0.0004013482 Magnitude of difference = 0.0000146850 Angle between gradients (degrees)= 2.0125 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000949 at pt 190 Maximum DWI gradient std dev = 1.110230945 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 = 0.24923 NET REACTION COORDINATE UP TO THIS POINT = 14.96408 # 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 -1.742070 -0.724801 -0.172922 2 1 0 -2.507118 -1.183501 -0.825591 3 6 0 -1.742067 0.724800 -0.172927 4 1 0 -2.507105 1.183499 -0.825608 5 6 0 -0.914433 -1.502947 0.528777 6 1 0 -0.137446 -1.105502 1.195192 7 1 0 -0.966800 -2.598324 0.480027 8 6 0 -0.914435 1.502947 0.528777 9 1 0 -0.966796 2.598324 0.480019 10 1 0 -0.137458 1.105502 1.195205 11 6 0 2.534477 -0.663028 -0.365753 12 1 0 3.458046 -1.257957 -0.390063 13 1 0 1.606146 -1.253774 -0.341748 14 6 0 2.534474 0.663029 -0.365748 15 1 0 1.606139 1.253769 -0.341739 16 1 0 3.458039 1.257963 -0.390054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.449601 2.157055 0.000000 4 H 2.157055 2.367000 1.105297 0.000000 5 C 1.335244 2.114948 2.477947 3.404108 0.000000 6 H 2.142776 3.115284 2.792232 3.865028 1.098081 7 H 2.130135 2.465551 3.474268 4.287121 1.097711 8 C 2.477947 3.404109 1.335244 2.114948 3.005894 9 H 3.474268 4.287121 2.130135 2.465551 4.101895 10 H 2.792232 3.865028 2.142776 3.115284 2.802111 11 C 4.281338 5.089207 4.500231 5.388755 3.660687 12 H 5.231884 5.981505 5.569528 6.460141 4.474691 13 H 3.393945 4.142219 3.892786 4.805543 2.678287 14 C 4.500231 5.388764 4.281331 5.089192 4.169723 15 H 3.892781 4.805547 3.393934 4.142202 3.835436 16 H 5.569527 6.460150 5.231874 5.981487 5.252179 6 7 8 9 10 6 H 0.000000 7 H 1.851434 0.000000 8 C 2.802111 4.101895 0.000000 9 H 3.862333 5.196648 1.097711 0.000000 10 H 2.211004 3.862333 1.098081 1.851434 0.000000 11 C 3.125941 4.088968 4.169727 4.859080 3.564201 12 H 3.932409 4.704562 5.252185 5.933563 4.585484 13 H 2.329009 3.017148 3.835446 4.704677 3.311882 14 C 3.564181 4.859082 3.660684 4.088958 3.125952 15 H 3.311858 4.704672 2.678279 3.017135 2.329014 16 H 4.585464 5.933565 4.474683 4.704546 3.932415 11 12 13 14 15 11 C 0.000000 12 H 1.098868 0.000000 13 H 1.100616 1.852535 0.000000 14 C 1.326057 2.131611 2.129906 0.000000 15 H 2.129906 3.121004 2.507543 1.100617 0.000000 16 H 2.131611 2.515921 3.121004 1.098868 1.852535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645429 1.6469226 1.2751829 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6280986098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000184 0.000000 0.000066 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746295858835E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-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=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-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 -0.000042328 -0.000017669 -0.000011030 2 1 0.000012545 0.000004401 0.000004918 3 6 -0.000042318 0.000017678 -0.000011036 4 1 0.000012556 -0.000004406 0.000004927 5 6 -0.000116458 0.000020743 0.000029243 6 1 -0.000024335 -0.000003523 -0.000004807 7 1 -0.000008537 0.000001080 0.000003162 8 6 -0.000116457 -0.000020750 0.000029244 9 1 -0.000008536 -0.000001081 0.000003164 10 1 -0.000024345 0.000003528 -0.000004818 11 6 0.000158937 -0.000395601 -0.000017959 12 1 -0.000491915 0.000230981 -0.000035452 13 1 0.000512088 0.000224617 0.000031923 14 6 0.000158912 0.000395601 -0.000017949 15 1 0.000512099 -0.000224626 0.000031922 16 1 -0.000491906 -0.000230972 -0.000035452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512099 RMS 0.000183753 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 = 0.000000807 at pt 252 Maximum DWI gradient std dev = 0.872194371 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 -1.741649 -0.724801 -0.173024 2 1 0 -2.506739 -1.183501 -0.825604 3 6 0 -1.741646 0.724800 -0.173028 4 1 0 -2.506726 1.183499 -0.825619 5 6 0 -0.913926 -1.502948 0.528530 6 1 0 -0.136951 -1.105491 1.194917 7 1 0 -0.966229 -2.598325 0.479718 8 6 0 -0.913928 1.502948 0.528530 9 1 0 -0.966225 2.598325 0.479710 10 1 0 -0.136962 1.105492 1.194928 11 6 0 2.533577 -0.663028 -0.365404 12 1 0 3.456160 -1.257937 -0.393585 13 1 0 1.606248 -1.253797 -0.337633 14 6 0 2.533574 0.663029 -0.365399 15 1 0 1.606242 1.253793 -0.337624 16 1 0 3.456153 1.257944 -0.393576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105273 0.000000 3 C 1.449601 2.157043 0.000000 4 H 2.157043 2.367000 1.105273 0.000000 5 C 1.335221 2.114894 2.477936 3.404076 0.000000 6 H 2.142719 3.115202 2.792183 3.864955 1.098060 7 H 2.130127 2.465515 3.474264 4.287100 1.097710 8 C 2.477936 3.404076 1.335221 2.114894 3.005897 9 H 3.474264 4.287100 2.130127 2.465514 4.101897 10 H 2.792183 3.864955 2.142719 3.115202 2.802092 11 C 4.279999 5.087972 4.498956 5.387590 3.659216 12 H 5.229733 5.978992 5.567502 6.457808 4.473028 13 H 3.393428 4.142429 3.892343 4.805737 2.676489 14 C 4.498957 5.387598 4.279991 5.087958 4.168431 15 H 3.892338 4.805739 3.393417 4.142413 3.834200 16 H 5.567501 6.457815 5.229723 5.978975 5.250752 6 7 8 9 10 6 H 0.000000 7 H 1.851422 0.000000 8 C 2.802092 4.101897 0.000000 9 H 3.862314 5.196650 1.097710 0.000000 10 H 2.210983 3.862314 1.098060 1.851422 0.000000 11 C 3.124435 4.087572 4.168436 4.857907 3.562875 12 H 3.931542 4.702852 5.250757 5.932191 4.584724 13 H 2.325822 3.015536 3.834211 4.703670 3.309648 14 C 3.562857 4.857908 3.659213 4.087563 3.124445 15 H 3.309625 4.703665 2.676482 3.015524 2.325826 16 H 4.584706 5.932193 4.473021 4.702838 3.931547 11 12 13 14 15 11 C 0.000000 12 H 1.098121 0.000000 13 H 1.099872 1.850762 0.000000 14 C 1.326057 2.131214 2.129536 0.000000 15 H 2.129536 3.119955 2.507590 1.099872 0.000000 16 H 2.131214 2.515881 3.119955 1.098121 1.850762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648550 1.6480632 1.2758394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6426651263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000014 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746276220743E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000054305 -0.000000115 -0.000022689 2 1 0.000000045 -0.000000014 -0.000007114 3 6 -0.000054301 0.000000115 -0.000022694 4 1 0.000000048 0.000000015 -0.000007117 5 6 -0.000112159 0.000000785 0.000045755 6 1 -0.000014082 0.000000073 0.000009062 7 1 -0.000009115 0.000000061 0.000003631 8 6 -0.000112160 -0.000000785 0.000045756 9 1 -0.000009113 -0.000000061 0.000003628 10 1 -0.000014085 -0.000000073 0.000009066 11 6 0.000162702 -0.000005117 -0.000024286 12 1 0.000004782 0.000003079 -0.000044435 13 1 0.000022135 0.000003101 0.000040075 14 6 0.000162693 0.000005116 -0.000024280 15 1 0.000022134 -0.000003103 0.000040077 16 1 0.000004781 -0.000003078 -0.000044434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162702 RMS 0.000045536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000626 Magnitude of corrector gradient = 0.0003202027 Magnitude of analytic gradient = 0.0003154799 Magnitude of difference = 0.0000207503 Angle between gradients (degrees)= 3.6431 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 234 Maximum DWI gradient std dev = 1.195114953 at pt 165 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 = 0.24908 NET REACTION COORDINATE UP TO THIS POINT = 15.21316 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001274 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230257 -0.693791 -0.284970 2 1 0 -1.822699 -1.225364 -1.046706 3 6 0 -1.230258 0.693790 -0.284970 4 1 0 -1.822700 1.225361 -1.046707 5 6 0 -0.340731 -1.409650 0.511834 6 1 0 -0.076927 -1.051480 1.519726 7 1 0 -0.241682 -2.495472 0.371423 8 6 0 -0.340733 1.409651 0.511833 9 1 0 -0.241684 2.495472 0.371421 10 1 0 -0.076929 1.051482 1.519725 11 6 0 1.467161 -0.698351 -0.242061 12 1 0 2.038639 -1.238091 0.528759 13 1 0 1.338939 -1.238220 -1.192257 14 6 0 1.467161 0.698352 -0.242059 15 1 0 1.338940 1.238223 -1.192254 16 1 0 2.038639 1.238090 0.528762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101726 0.000000 3 C 1.387580 2.148110 0.000000 4 H 2.148110 2.450725 1.101726 0.000000 5 C 1.392339 2.158527 2.418804 3.401260 0.000000 6 H 2.171414 3.108782 2.762800 3.849456 1.101692 7 H 2.157356 2.474647 3.402869 4.284310 1.099333 8 C 2.418804 3.401260 1.392339 2.158527 2.819301 9 H 3.402869 4.284310 2.157356 2.474647 3.908901 10 H 2.762801 3.849456 2.171414 3.108782 2.672566 11 C 2.697764 3.427591 3.035781 3.895037 2.083933 12 H 3.412345 4.170394 3.883298 4.843617 2.385607 13 H 2.778550 3.165012 3.340150 4.010783 2.398875 14 C 3.035782 3.895038 2.697765 3.427592 2.877586 15 H 3.340152 4.010786 2.778552 3.165014 3.568816 16 H 3.883298 4.843618 3.412346 4.170396 3.559806 6 7 8 9 10 6 H 0.000000 7 H 1.852256 0.000000 8 C 2.672566 3.908901 0.000000 9 H 3.731838 4.990943 1.099333 0.000000 10 H 2.102962 3.731838 1.101692 1.852256 0.000000 11 C 2.369135 2.554633 2.877587 3.673828 2.924041 12 H 2.343599 2.608759 3.559808 4.377684 3.271052 13 H 3.065028 2.554239 3.568815 4.345563 3.821291 14 C 2.924040 3.673828 2.083934 2.554634 2.369135 15 H 3.821290 4.345564 2.398875 2.554237 3.065027 16 H 3.271049 4.377682 2.385608 2.608762 2.343599 11 12 13 14 15 11 C 0.000000 12 H 1.100940 0.000000 13 H 1.100351 1.857815 0.000000 14 C 1.396702 2.161147 2.160932 0.000000 15 H 2.160932 3.095739 2.476444 1.100351 0.000000 16 H 2.161147 2.476181 3.095739 1.100940 1.857815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905058 3.8934456 2.4705008 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2996176105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.008666 0.000000 0.001072 Rot= 0.999919 0.000000 0.012709 0.000000 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) = 0.110498911251 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-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 -0.001714472 0.004130221 -0.002158403 2 1 -0.000466813 -0.000172203 0.000552332 3 6 -0.001714459 -0.004130221 -0.002158400 4 1 -0.000466810 0.000172202 0.000552334 5 6 0.014323171 0.003649235 -0.003123346 6 1 -0.001107433 -0.000432946 0.000293687 7 1 0.000205285 0.000194499 -0.000144937 8 6 0.014323200 -0.003649225 -0.003123314 9 1 0.000205288 -0.000194499 -0.000144928 10 1 -0.001107447 0.000432946 0.000293686 11 6 -0.012846890 -0.006962069 0.005231706 12 1 0.000734771 0.000391548 -0.000528374 13 1 0.000872388 0.000384569 -0.000122651 14 6 -0.012846904 0.006962078 0.005231646 15 1 0.000872399 -0.000384581 -0.000122666 16 1 0.000734727 -0.000391554 -0.000528370 ------------------------------------------------------------------- Cartesian Forces: Max 0.014323200 RMS 0.004554376 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 = 0.000011088 at pt 45 Maximum DWI gradient std dev = 0.023888886 at pt 36 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # 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 -1.232161 -0.688985 -0.287402 2 1 0 -1.829751 -1.228180 -1.039323 3 6 0 -1.232162 0.688983 -0.287402 4 1 0 -1.829752 1.228178 -1.039324 5 6 0 -0.324200 -1.405463 0.507846 6 1 0 -0.091411 -1.056380 1.527117 7 1 0 -0.239060 -2.493251 0.369408 8 6 0 -0.324201 1.405463 0.507845 9 1 0 -0.239062 2.493251 0.369406 10 1 0 -0.091413 1.056382 1.527116 11 6 0 1.452136 -0.705990 -0.235905 12 1 0 2.050475 -1.234078 0.523243 13 1 0 1.350751 -1.234311 -1.196349 14 6 0 1.452136 0.705991 -0.235904 15 1 0 1.350752 1.234314 -1.196347 16 1 0 2.050474 1.234077 0.523246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101468 0.000000 3 C 1.377968 2.144298 0.000000 4 H 2.144298 2.456357 1.101468 0.000000 5 C 1.403622 2.166066 2.417337 3.405361 0.000000 6 H 2.174573 3.104505 2.764070 3.850669 1.102253 7 H 2.161718 2.472898 3.397685 4.285307 1.099862 8 C 2.417337 3.405361 1.403622 2.166066 2.810927 9 H 3.397685 4.285307 2.161718 2.472898 3.902101 10 H 2.764070 3.850669 2.174573 3.104505 2.674656 11 C 2.684845 3.418910 3.025567 3.893234 2.048853 12 H 3.424904 4.183037 3.889860 4.853914 2.380901 13 H 2.791953 3.184381 3.346144 4.025432 2.395628 14 C 3.025568 3.893235 2.684846 3.418911 2.857756 15 H 3.346147 4.025435 2.791954 3.184383 3.560640 16 H 3.889860 4.853914 3.424905 4.183039 3.550562 6 7 8 9 10 6 H 0.000000 7 H 1.851131 0.000000 8 C 2.674655 3.902101 0.000000 9 H 3.736573 4.986502 1.099862 0.000000 10 H 2.112762 3.736574 1.102253 1.851131 0.000000 11 C 2.369295 2.533940 2.857757 3.669018 2.932020 12 H 2.372133 2.617470 3.550564 4.377057 3.292666 13 H 3.086869 2.562035 3.560640 4.344401 3.839841 14 C 2.932018 3.669018 2.048853 2.533940 2.369295 15 H 3.839840 4.344402 2.395628 2.562033 3.086868 16 H 3.292663 4.377055 2.380902 2.617472 2.372132 11 12 13 14 15 11 C 0.000000 12 H 1.101450 0.000000 13 H 1.100843 1.856505 0.000000 14 C 1.411981 2.167529 2.167373 0.000000 15 H 2.167373 3.088618 2.468625 1.100843 0.000000 16 H 2.167528 2.468156 3.088618 1.101450 1.856505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023076 3.9268320 2.4853106 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3860540983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000192 0.000000 0.000134 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106941048543 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.90D-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 -0.002901255 0.007071233 -0.003969820 2 1 -0.001023492 -0.000400636 0.001147366 3 6 -0.002901236 -0.007071229 -0.003969813 4 1 -0.001023491 0.000400638 0.001147367 5 6 0.028397348 0.007532770 -0.007052677 6 1 -0.002070609 -0.000779949 0.000744288 7 1 0.000418468 0.000379586 -0.000311624 8 6 0.028397359 -0.007532759 -0.007052632 9 1 0.000418471 -0.000379586 -0.000311619 10 1 -0.002070617 0.000779947 0.000744289 11 6 -0.025957565 -0.012823384 0.010728061 12 1 0.001510049 0.000709219 -0.000926673 13 1 0.001627064 0.000687856 -0.000358917 14 6 -0.025957599 0.012823368 0.010727991 15 1 0.001627077 -0.000687866 -0.000358925 16 1 0.001510031 -0.000709207 -0.000926664 ------------------------------------------------------------------- Cartesian Forces: Max 0.028397359 RMS 0.009026993 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 = 0.000011168 at pt 13 Maximum DWI gradient std dev = 0.012718314 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49889 # 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 -1.233785 -0.684938 -0.289698 2 1 0 -1.837258 -1.231214 -1.031274 3 6 0 -1.233785 0.684937 -0.289698 4 1 0 -1.837259 1.231212 -1.031275 5 6 0 -0.307584 -1.401078 0.503532 6 1 0 -0.105203 -1.061337 1.533252 7 1 0 -0.236034 -2.490785 0.367140 8 6 0 -0.307585 1.401078 0.503531 9 1 0 -0.236036 2.490785 0.367139 10 1 0 -0.105205 1.061339 1.533251 11 6 0 1.436854 -0.713312 -0.229553 12 1 0 2.061353 -1.229576 0.517631 13 1 0 1.361587 -1.229916 -1.199579 14 6 0 1.436854 0.713312 -0.229552 15 1 0 1.361589 1.229918 -1.199577 16 1 0 2.061352 1.229575 0.517634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101150 0.000000 3 C 1.369874 2.141435 0.000000 4 H 2.141435 2.462426 1.101150 0.000000 5 C 1.414185 2.173565 2.416303 3.409470 0.000000 6 H 2.176814 3.099300 2.765197 3.851311 1.103043 7 H 2.165186 2.471032 3.392956 4.286344 1.100538 8 C 2.416303 3.409470 1.414185 2.173565 2.802156 9 H 3.392956 4.286344 2.165186 2.471032 3.894909 10 H 2.765198 3.851311 2.176814 3.099300 2.676709 11 C 2.671467 3.410394 3.015134 3.891496 2.013331 12 H 3.436036 4.195029 3.895519 4.863513 2.375178 13 H 2.803719 3.203270 3.351194 4.039566 2.390819 14 C 3.015134 3.891497 2.671468 3.410395 2.837450 15 H 3.351196 4.039569 2.803721 3.203272 3.550895 16 H 3.895519 4.863513 3.436036 4.195031 3.540111 6 7 8 9 10 6 H 0.000000 7 H 1.849393 0.000000 8 C 2.676709 3.894909 0.000000 9 H 3.740924 4.981570 1.100538 0.000000 10 H 2.122676 3.740924 1.103043 1.849393 0.000000 11 C 2.367814 2.512769 2.837450 3.663446 2.938505 12 H 2.398698 2.625125 3.540114 4.375126 3.312664 13 H 3.106165 2.568423 3.550894 4.341730 3.856124 14 C 2.938503 3.663446 2.013331 2.512769 2.367814 15 H 3.856123 4.341732 2.390819 2.568421 3.106164 16 H 3.312660 4.375124 2.375179 2.625127 2.398698 11 12 13 14 15 11 C 0.000000 12 H 1.102185 0.000000 13 H 1.101588 1.854315 0.000000 14 C 1.426624 2.173268 2.173190 0.000000 15 H 2.173190 3.080192 2.459834 1.101588 0.000000 16 H 2.173268 2.459151 3.080193 1.102185 1.854315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153138 3.9621475 2.5004769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4900586194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000139 0.000000 0.000133 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101289850380 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.92D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-09 Max=9.41D-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 -0.003317146 0.008223694 -0.005148456 2 1 -0.001515028 -0.000613062 0.001706564 3 6 -0.003317128 -0.008223689 -0.005148451 4 1 -0.001515027 0.000613063 0.001706566 5 6 0.039562644 0.010926699 -0.010747444 6 1 -0.002667037 -0.001035573 0.000907118 7 1 0.000665029 0.000549504 -0.000484962 8 6 0.039562650 -0.010926684 -0.010747385 9 1 0.000665034 -0.000549504 -0.000484959 10 1 -0.002667043 0.001035570 0.000907120 11 6 -0.036694354 -0.016807567 0.015393479 12 1 0.001939453 0.001015669 -0.001214117 13 1 0.002026446 0.000986779 -0.000412179 14 6 -0.036694391 0.016807548 0.015393405 15 1 0.002026463 -0.000986790 -0.000412189 16 1 0.001939435 -0.001015658 -0.001214112 ------------------------------------------------------------------- Cartesian Forces: Max 0.039562650 RMS 0.012580175 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 = 0.000013821 at pt 28 Maximum DWI gradient std dev = 0.007643545 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74831 # 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 -1.235041 -0.681688 -0.291795 2 1 0 -1.845109 -1.234477 -1.022544 3 6 0 -1.235042 0.681687 -0.291795 4 1 0 -1.845110 1.234475 -1.022544 5 6 0 -0.290908 -1.396412 0.498782 6 1 0 -0.117857 -1.066180 1.537991 7 1 0 -0.232396 -2.488018 0.364534 8 6 0 -0.290910 1.396412 0.498781 9 1 0 -0.232398 2.488018 0.364532 10 1 0 -0.117859 1.066182 1.537990 11 6 0 1.421258 -0.720146 -0.222970 12 1 0 2.070871 -1.224655 0.512138 13 1 0 1.371049 -1.225103 -1.201817 14 6 0 1.421258 0.720147 -0.222969 15 1 0 1.371051 1.225106 -1.201815 16 1 0 2.070870 1.224655 0.512141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100796 0.000000 3 C 1.363374 2.139593 0.000000 4 H 2.139593 2.468952 1.100796 0.000000 5 C 1.423808 2.180870 2.415552 3.413435 0.000000 6 H 2.178084 3.093228 2.766090 3.851332 1.104062 7 H 2.167693 2.469046 3.388671 4.287398 1.101385 8 C 2.415552 3.413435 1.423808 2.180870 2.792824 9 H 3.388671 4.287398 2.167693 2.469046 3.887189 10 H 2.766091 3.851332 2.178084 3.093227 2.678482 11 C 2.657469 3.401912 3.004297 3.889604 1.977315 12 H 3.445313 4.205977 3.899937 4.872112 2.368054 13 H 2.813388 3.221164 3.354951 4.052819 2.384007 14 C 3.004298 3.889605 2.657470 3.401913 2.816427 15 H 3.354953 4.052822 2.813389 3.221166 3.539278 16 H 3.899937 4.872112 3.445313 4.205979 3.528196 6 7 8 9 10 6 H 0.000000 7 H 1.847090 0.000000 8 C 2.678482 3.887189 0.000000 9 H 3.744656 4.976036 1.101385 0.000000 10 H 2.132362 3.744656 1.104062 1.847090 0.000000 11 C 2.364233 2.491005 2.816427 3.656782 2.942929 12 H 2.422399 2.631143 3.528198 4.371588 3.330292 13 H 3.122282 2.572829 3.539277 4.337253 3.869545 14 C 2.942927 3.656782 1.977316 2.491005 2.364233 15 H 3.869544 4.337254 2.384006 2.572827 3.122281 16 H 3.330288 4.371586 2.368055 2.631145 2.422399 11 12 13 14 15 11 C 0.000000 12 H 1.103137 0.000000 13 H 1.102562 1.851322 0.000000 14 C 1.440293 2.178218 2.178224 0.000000 15 H 2.178224 3.070621 2.450209 1.102562 0.000000 16 H 2.178218 2.449310 3.070621 1.103137 1.851322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4301792 4.0001145 2.5163378 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6176984969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000085 0.000000 0.000137 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940856181871E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.05D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002964752 0.007908936 -0.005624108 2 1 -0.001883639 -0.000789136 0.002192491 3 6 -0.002964736 -0.007908932 -0.005624098 4 1 -0.001883640 0.000789138 0.002192492 5 6 0.047504377 0.013799095 -0.014126776 6 1 -0.002875978 -0.001175240 0.000814484 7 1 0.000952440 0.000717341 -0.000664936 8 6 0.047504386 -0.013799076 -0.014126709 9 1 0.000952445 -0.000717342 -0.000664933 10 1 -0.002875986 0.001175238 0.000814485 11 6 -0.044799779 -0.018725720 0.019077579 12 1 0.001999630 0.001278111 -0.001368072 13 1 0.002067708 0.001245359 -0.000300660 14 6 -0.044799816 0.018725695 0.019077498 15 1 0.002067725 -0.001245370 -0.000300670 16 1 0.001999613 -0.001278097 -0.001368067 ------------------------------------------------------------------- Cartesian Forces: Max 0.047504386 RMS 0.015146262 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 = 0.000011770 at pt 45 Maximum DWI gradient std dev = 0.005162769 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99772 # 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 -1.235914 -0.679148 -0.293676 2 1 0 -1.853145 -1.237935 -1.013183 3 6 0 -1.235914 0.679147 -0.293676 4 1 0 -1.853146 1.237933 -1.013184 5 6 0 -0.274224 -1.391469 0.493584 6 1 0 -0.129087 -1.070778 1.541295 7 1 0 -0.228048 -2.484943 0.361554 8 6 0 -0.274226 1.391469 0.493583 9 1 0 -0.228050 2.484943 0.361552 10 1 0 -0.129089 1.070779 1.541295 11 6 0 1.405377 -0.726446 -0.216166 12 1 0 2.078767 -1.219414 0.506946 13 1 0 1.378890 -1.219962 -1.203031 14 6 0 1.405377 0.726447 -0.216165 15 1 0 1.378891 1.219964 -1.203029 16 1 0 2.078766 1.219413 0.506949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100413 0.000000 3 C 1.358295 2.138660 0.000000 4 H 2.138660 2.475867 1.100413 0.000000 5 C 1.432489 2.187901 2.414969 3.417176 0.000000 6 H 2.178430 3.086370 2.766663 3.850700 1.105263 7 H 2.169335 2.466956 3.384758 4.288432 1.102384 8 C 2.414969 3.417176 1.432489 2.187901 2.782937 9 H 3.384758 4.288432 2.169335 2.466956 3.878934 10 H 2.766663 3.850700 2.178430 3.086370 2.679818 11 C 2.642851 3.393350 2.993012 3.887415 1.940892 12 H 3.452533 4.215574 3.902901 4.879476 2.359311 13 H 2.820745 3.237656 3.357193 4.064892 2.375016 14 C 2.993012 3.887416 2.642852 3.393351 2.794704 15 H 3.357195 4.064895 2.820747 3.237658 3.525744 16 H 3.902901 4.879476 3.452534 4.215576 3.514747 6 7 8 9 10 6 H 0.000000 7 H 1.844301 0.000000 8 C 2.679818 3.878934 0.000000 9 H 3.747631 4.969886 1.102384 0.000000 10 H 2.141557 3.747632 1.105263 1.844301 0.000000 11 C 2.358350 2.468633 2.794705 3.648954 2.945042 12 H 2.442660 2.635165 3.514749 4.366326 3.345069 13 H 3.134897 2.574947 3.525743 4.330877 3.879796 14 C 2.945041 3.648953 1.940892 2.468633 2.358350 15 H 3.879796 4.330879 2.375016 2.574945 3.134896 16 H 3.345065 4.366324 2.359311 2.635167 2.442659 11 12 13 14 15 11 C 0.000000 12 H 1.104247 0.000000 13 H 1.103704 1.847660 0.000000 14 C 1.452893 2.182365 2.182456 0.000000 15 H 2.182456 3.060132 2.439926 1.103704 0.000000 16 H 2.182365 2.438827 3.060132 1.104247 1.847660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471334 4.0409616 2.5330108 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7712230005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000032 0.000000 0.000144 Rot= 1.000000 0.000000 -0.000106 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857934803219E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-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=3.24D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002128345 0.006874746 -0.005610837 2 1 -0.002133375 -0.000927872 0.002601637 3 6 -0.002128327 -0.006874741 -0.005610827 4 1 -0.002133376 0.000927875 0.002601638 5 6 0.052954167 0.016190197 -0.017166317 6 1 -0.002795589 -0.001218452 0.000572421 7 1 0.001258092 0.000873067 -0.000843260 8 6 0.052954176 -0.016190176 -0.017166243 9 1 0.001258097 -0.000873067 -0.000843257 10 1 -0.002795597 0.001218450 0.000572422 11 6 -0.050807961 -0.019192171 0.021945146 12 1 0.001798071 0.001480546 -0.001401460 13 1 0.001854946 0.001448452 -0.000097326 14 6 -0.050807998 0.019192143 0.021945057 15 1 0.001854963 -0.001448465 -0.000097338 16 1 0.001798055 -0.001480531 -0.001401456 ------------------------------------------------------------------- Cartesian Forces: Max 0.052954176 RMS 0.016972281 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 = 0.000008686 at pt 45 Maximum DWI gradient std dev = 0.003851608 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24712 # 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 -1.236412 -0.677197 -0.295342 2 1 0 -1.861222 -1.241541 -1.003259 3 6 0 -1.236413 0.677196 -0.295342 4 1 0 -1.861223 1.241539 -1.003260 5 6 0 -0.257579 -1.386277 0.487956 6 1 0 -0.138733 -1.075042 1.543224 7 1 0 -0.222967 -2.481585 0.358197 8 6 0 -0.257581 1.386278 0.487955 9 1 0 -0.222969 2.481585 0.358195 10 1 0 -0.138735 1.075044 1.543224 11 6 0 1.389263 -0.732212 -0.209167 12 1 0 2.084921 -1.213958 0.502201 13 1 0 1.385005 -1.214588 -1.203271 14 6 0 1.389263 0.732213 -0.209166 15 1 0 1.385006 1.214590 -1.203269 16 1 0 2.084920 1.213958 0.502204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100008 0.000000 3 C 1.354393 2.138477 0.000000 4 H 2.138477 2.483079 1.100008 0.000000 5 C 1.440300 2.194616 2.414455 3.420645 0.000000 6 H 2.177959 3.078841 2.766869 3.849428 1.106609 7 H 2.170253 2.464782 3.381136 4.289416 1.103510 8 C 2.414455 3.420645 1.440300 2.194616 2.772555 9 H 3.381136 4.289416 2.170253 2.464782 3.870193 10 H 2.766870 3.849428 2.177959 3.078841 2.680637 11 C 2.627664 3.384619 2.981280 3.884834 1.904172 12 H 3.457664 4.223649 3.904330 4.885481 2.348873 13 H 2.825765 3.252494 3.357828 4.075605 2.363854 14 C 2.981280 3.884834 2.627665 3.384620 2.772376 15 H 3.357830 4.075608 2.825767 3.252496 3.510390 16 H 3.904330 4.885481 3.457664 4.223650 3.499818 6 7 8 9 10 6 H 0.000000 7 H 1.841127 0.000000 8 C 2.680637 3.870193 0.000000 9 H 3.749798 4.963170 1.103510 0.000000 10 H 2.150086 3.749799 1.106609 1.841127 0.000000 11 C 2.350144 2.445709 2.772376 3.640011 2.944796 12 H 2.459200 2.637036 3.499820 4.359373 3.356770 13 H 3.143960 2.574691 3.510389 4.322667 3.886828 14 C 2.944794 3.640011 1.904172 2.445709 2.350144 15 H 3.886827 4.322668 2.363854 2.574690 3.143960 16 H 3.356766 4.359371 2.348873 2.637038 2.459199 11 12 13 14 15 11 C 0.000000 12 H 1.105469 0.000000 13 H 1.104965 1.843506 0.000000 14 C 1.464425 2.185764 2.185932 0.000000 15 H 2.185932 3.048992 2.429178 1.104965 0.000000 16 H 2.185764 2.427916 3.048993 1.105469 1.843506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662162 4.0846975 2.5505187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9508015844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000017 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767369407090E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001073530 0.005665691 -0.005325415 2 1 -0.002285527 -0.001033455 0.002942908 3 6 -0.001073513 -0.005665685 -0.005325406 4 1 -0.002285528 0.001033458 0.002942909 5 6 0.056639754 0.018130728 -0.019837473 6 1 -0.002533742 -0.001195751 0.000266177 7 1 0.001556956 0.001008076 -0.001011888 8 6 0.056639767 -0.018130707 -0.019837395 9 1 0.001556961 -0.001008076 -0.001011884 10 1 -0.002533749 0.001195750 0.000266178 11 6 -0.055244948 -0.018827611 0.024170201 12 1 0.001444611 0.001624202 -0.001343515 13 1 0.001496433 0.001598417 0.000139009 14 6 -0.055244988 0.018827581 0.024170106 15 1 0.001496449 -0.001598430 0.000138998 16 1 0.001444596 -0.001624186 -0.001343511 ------------------------------------------------------------------- Cartesian Forces: Max 0.056639767 RMS 0.018281689 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 = 0.000006263 at pt 45 Maximum DWI gradient std dev = 0.002895963 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49653 # 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 -1.236567 -0.675707 -0.296808 2 1 0 -1.869227 -1.245254 -0.992833 3 6 0 -1.236567 0.675706 -0.296809 4 1 0 -1.869228 1.245252 -0.992834 5 6 0 -0.241014 -1.380881 0.481938 6 1 0 -0.146764 -1.078936 1.543904 7 1 0 -0.217196 -2.477988 0.354480 8 6 0 -0.241015 1.380881 0.481937 9 1 0 -0.217198 2.477988 0.354479 10 1 0 -0.146766 1.078938 1.543904 11 6 0 1.372971 -0.737480 -0.202003 12 1 0 2.089348 -1.208384 0.497996 13 1 0 1.389422 -1.209061 -1.202640 14 6 0 1.372971 0.737480 -0.202002 15 1 0 1.389424 1.209064 -1.202638 16 1 0 2.089347 1.208384 0.497999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099588 0.000000 3 C 1.351413 2.138877 0.000000 4 H 2.138877 2.490507 1.099588 0.000000 5 C 1.447356 2.201004 2.413943 3.423829 0.000000 6 H 2.176806 3.070761 2.766706 3.847567 1.108073 7 H 2.170601 2.462537 3.377733 4.290336 1.104743 8 C 2.413943 3.423829 1.447356 2.201004 2.761761 9 H 3.377733 4.290336 2.170601 2.462537 3.861046 10 H 2.766706 3.847567 2.176806 3.070761 2.680925 11 C 2.611989 3.375662 2.969136 3.881815 1.867267 12 H 3.460805 4.230159 3.904257 4.890116 2.336793 13 H 2.828571 3.265597 3.356888 4.084908 2.350669 14 C 2.969136 3.881816 2.611990 3.375663 2.749577 15 H 3.356890 4.084911 2.828573 3.265599 3.493413 16 H 3.904256 4.890115 3.460805 4.230161 3.483551 6 7 8 9 10 6 H 0.000000 7 H 1.837671 0.000000 8 C 2.680925 3.861046 0.000000 9 H 3.751187 4.955976 1.104743 0.000000 10 H 2.157874 3.751187 1.108073 1.837671 0.000000 11 C 2.339740 2.422328 2.749578 3.630088 2.942306 12 H 2.472019 2.636785 3.483554 4.350872 3.365408 13 H 3.149652 2.572162 3.493412 4.312792 3.890799 14 C 2.942304 3.630088 1.867268 2.422328 2.339740 15 H 3.890798 4.312794 2.350669 2.572161 3.149651 16 H 3.365404 4.350870 2.336793 2.636786 2.472018 11 12 13 14 15 11 C 0.000000 12 H 1.106773 0.000000 13 H 1.106315 1.839038 0.000000 14 C 1.474960 2.188511 2.188737 0.000000 15 H 2.188737 3.037450 2.418125 1.106315 0.000000 16 H 2.188511 2.416768 3.037451 1.106773 1.839038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873231 4.1311756 2.5688116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1550452850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671402524417E-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=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029969 0.004544575 -0.004908399 2 1 -0.002361893 -0.001111196 0.003226144 3 6 0.000029985 -0.004544568 -0.004908389 4 1 -0.002361894 0.001111199 0.003226145 5 6 0.059005225 0.019631561 -0.022102927 6 1 -0.002174166 -0.001134223 -0.000050866 7 1 0.001829983 0.001117573 -0.001165524 8 6 0.059005242 -0.019631541 -0.022102848 9 1 0.001829988 -0.001117573 -0.001165520 10 1 -0.002174172 0.001134222 -0.000050865 11 6 -0.058424245 -0.018024513 0.025853334 12 1 0.001020597 0.001717385 -0.001223734 13 1 0.001074535 0.001704212 0.000371977 14 6 -0.058424289 0.018024483 0.025853236 15 1 0.001074550 -0.001704225 0.000371966 16 1 0.001020583 -0.001717369 -0.001223731 ------------------------------------------------------------------- Cartesian Forces: Max 0.059005242 RMS 0.019198360 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 = 0.000004950 at pt 33 Maximum DWI gradient std dev = 0.002231080 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74595 # 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 -1.236413 -0.674565 -0.298095 2 1 0 -1.877091 -1.249049 -0.981943 3 6 0 -1.236414 0.674564 -0.298096 4 1 0 -1.877092 1.249047 -0.981944 5 6 0 -0.224557 -1.375325 0.475577 6 1 0 -0.153248 -1.082466 1.543494 7 1 0 -0.210800 -2.474201 0.350426 8 6 0 -0.224558 1.375325 0.475576 9 1 0 -0.210802 2.474201 0.350424 10 1 0 -0.153249 1.082467 1.543493 11 6 0 1.356554 -0.742299 -0.194707 12 1 0 2.092154 -1.202759 0.494378 13 1 0 1.392265 -1.203432 -1.201264 14 6 0 1.356554 0.742299 -0.194706 15 1 0 1.392267 1.203435 -1.201262 16 1 0 2.092153 1.202758 0.494381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099158 0.000000 3 C 1.349129 2.139720 0.000000 4 H 2.139720 2.498097 1.099158 0.000000 5 C 1.453783 2.207075 2.413393 3.426743 0.000000 6 H 2.175105 3.062224 2.766198 3.845182 1.109638 7 H 2.170519 2.460229 3.374490 4.291191 1.106066 8 C 2.413394 3.426743 1.453783 2.207075 2.750650 9 H 3.374490 4.291191 2.170519 2.460229 3.851585 10 H 2.766199 3.845183 2.175105 3.062224 2.680722 11 C 2.595911 3.366452 2.956632 3.878359 1.830277 12 H 3.462133 4.235160 3.902784 4.893444 2.323206 13 H 2.829375 3.277022 3.354480 4.092854 2.335692 14 C 2.956632 3.878360 2.595912 3.366453 2.726449 15 H 3.354482 4.092857 2.829377 3.277024 3.475041 16 H 3.902783 4.893444 3.462134 4.235161 3.466124 6 7 8 9 10 6 H 0.000000 7 H 1.834026 0.000000 8 C 2.680722 3.851585 0.000000 9 H 3.751880 4.948402 1.106066 0.000000 10 H 2.164933 3.751881 1.109638 1.834026 0.000000 11 C 2.327349 2.398594 2.726449 3.619343 2.937791 12 H 2.481319 2.634557 3.466126 4.341010 3.371163 13 H 3.152291 2.567570 3.475040 4.301459 3.891997 14 C 2.937789 3.619343 1.830277 2.398595 2.327349 15 H 3.891997 4.301461 2.335692 2.567569 3.152290 16 H 3.371159 4.341008 2.323206 2.634558 2.481318 11 12 13 14 15 11 C 0.000000 12 H 1.108138 0.000000 13 H 1.107735 1.834407 0.000000 14 C 1.484598 2.190707 2.190960 0.000000 15 H 2.190960 3.025691 2.406867 1.107735 0.000000 16 H 2.190707 2.405517 3.025691 1.108138 1.834407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5102763 4.1801723 2.5877998 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3817962922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000096 0.000000 0.000186 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571826081461E-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=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.61D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001087006 0.003597439 -0.004436453 2 1 -0.002380072 -0.001165690 0.003458460 3 6 0.001087021 -0.003597431 -0.004436443 4 1 -0.002380073 0.001165693 0.003458462 5 6 0.060221472 0.020671518 -0.023905195 6 1 -0.001774413 -0.001053943 -0.000348103 7 1 0.002064494 0.001198205 -0.001301231 8 6 0.060221498 -0.020671502 -0.023905118 9 1 0.002064498 -0.001198205 -0.001301227 10 1 -0.001774418 0.001053941 -0.000348102 11 6 -0.060443745 -0.016970543 0.027017102 12 1 0.000580485 0.001769024 -0.001065522 13 1 0.000644778 0.001774829 0.000580947 14 6 -0.060443796 0.016970516 0.027017005 15 1 0.000644791 -0.001774843 0.000580937 16 1 0.000580473 -0.001769009 -0.001065521 ------------------------------------------------------------------- Cartesian Forces: Max 0.060443796 RMS 0.019758786 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 = 0.000004838 at pt 19 Maximum DWI gradient std dev = 0.001777470 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99538 # 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 -1.235988 -0.673682 -0.299226 2 1 0 -1.884793 -1.252917 -0.970586 3 6 0 -1.235988 0.673681 -0.299227 4 1 0 -1.884794 1.252915 -0.970587 5 6 0 -0.208228 -1.369655 0.468917 6 1 0 -0.158313 -1.085671 1.542150 7 1 0 -0.203843 -2.470271 0.346042 8 6 0 -0.208230 1.369655 0.468917 9 1 0 -0.203845 2.470271 0.346040 10 1 0 -0.158314 1.085672 1.542149 11 6 0 1.340055 -0.746719 -0.187303 12 1 0 2.093490 -1.197115 0.491354 13 1 0 1.393705 -1.197716 -1.199266 14 6 0 1.340055 0.746720 -0.187301 15 1 0 1.393707 1.197719 -1.199264 16 1 0 2.093489 1.197114 0.491357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098720 0.000000 3 C 1.347362 2.140899 0.000000 4 H 2.140899 2.505832 1.098720 0.000000 5 C 1.459696 2.212842 2.412790 3.429420 0.000000 6 H 2.172966 3.053284 2.765388 3.842339 1.111290 7 H 2.170121 2.457855 3.371369 4.291995 1.107463 8 C 2.412790 3.429420 1.459696 2.212842 2.739310 9 H 3.371369 4.291995 2.170121 2.457855 3.841894 10 H 2.765388 3.842339 2.172966 3.053284 2.680102 11 C 2.579507 3.356995 2.943817 3.874496 1.793280 12 H 3.461853 4.238765 3.900041 4.895576 2.308286 13 H 2.828422 3.286928 3.350744 4.099567 2.319179 14 C 2.943818 3.874497 2.579508 3.356996 2.703118 15 H 3.350746 4.099570 2.828424 3.286930 3.455493 16 H 3.900041 4.895576 3.461853 4.238766 3.447711 6 7 8 9 10 6 H 0.000000 7 H 1.830263 0.000000 8 C 2.680102 3.841894 0.000000 9 H 3.751996 4.940542 1.107463 0.000000 10 H 2.171343 3.751996 1.111290 1.830263 0.000000 11 C 2.313222 2.374596 2.703118 3.607923 2.931513 12 H 2.487410 2.630548 3.447713 4.329964 3.374302 13 H 3.152249 2.561159 3.455492 4.288854 3.890756 14 C 2.931512 3.607923 1.793280 2.374597 2.313222 15 H 3.890756 4.288856 2.319179 2.561158 3.152249 16 H 3.374298 4.329962 2.308286 2.630550 2.487409 11 12 13 14 15 11 C 0.000000 12 H 1.109548 0.000000 13 H 1.109210 1.829725 0.000000 14 C 1.493439 2.192426 2.192666 0.000000 15 H 2.192666 3.013820 2.395435 1.109210 0.000000 16 H 2.192426 2.394229 3.013821 1.109548 1.829726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348833 4.2314490 2.6073803 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6287658648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000126 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470398329375E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002044629 0.002827333 -0.003946644 2 1 -0.002352935 -0.001199808 0.003643365 3 6 0.002044645 -0.002827324 -0.003946632 4 1 -0.002352936 0.001199811 0.003643367 5 6 0.060253470 0.021191458 -0.025159869 6 1 -0.001371989 -0.000968605 -0.000608041 7 1 0.002252031 0.001246225 -0.001417515 8 6 0.060253506 -0.021191447 -0.025159797 9 1 0.002252035 -0.001246225 -0.001417511 10 1 -0.001371993 0.000968603 -0.000608040 11 6 -0.061227385 -0.015714973 0.027619796 12 1 0.000159758 0.001785738 -0.000885174 13 1 0.000242426 0.001816448 0.000754089 14 6 -0.061227446 0.015714951 0.027619702 15 1 0.000242437 -0.001816462 0.000754079 16 1 0.000159747 -0.001785722 -0.000885174 ------------------------------------------------------------------- Cartesian Forces: Max 0.061227446 RMS 0.019936288 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 = 0.000005356 at pt 19 Maximum DWI gradient std dev = 0.001481768 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24482 # 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 -1.235318 -0.672988 -0.300224 2 1 0 -1.892360 -1.256870 -0.958699 3 6 0 -1.235319 0.672987 -0.300225 4 1 0 -1.892361 1.256868 -0.958700 5 6 0 -0.192044 -1.363914 0.461995 6 1 0 -0.162117 -1.088617 1.540011 7 1 0 -0.196359 -2.466237 0.341312 8 6 0 -0.192045 1.363914 0.461994 9 1 0 -0.196361 2.466238 0.341311 10 1 0 -0.162118 1.088618 1.540011 11 6 0 1.323507 -0.750778 -0.179809 12 1 0 2.093517 -1.191452 0.488912 13 1 0 1.393922 -1.191895 -1.196754 14 6 0 1.323507 0.750779 -0.179808 15 1 0 1.393924 1.191897 -1.196752 16 1 0 2.093516 1.191451 0.488915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098276 0.000000 3 C 1.345975 2.142344 0.000000 4 H 2.142344 2.513738 1.098276 0.000000 5 C 1.465189 2.218310 2.412129 3.431901 0.000000 6 H 2.170478 3.043945 2.764323 3.839088 1.113015 7 H 2.169504 2.455405 3.368343 4.292781 1.108919 8 C 2.412129 3.431901 1.465188 2.218310 2.727828 9 H 3.368343 4.292781 2.169504 2.455405 3.832054 10 H 2.764323 3.839088 2.170478 3.043945 2.679165 11 C 2.562838 3.347326 2.930733 3.870286 1.756343 12 H 3.460157 4.241117 3.896154 4.896639 2.292217 13 H 2.825940 3.295533 3.345812 4.105212 2.301375 14 C 2.930734 3.870287 2.562839 3.347327 2.679688 15 H 3.345814 4.105215 2.825942 3.295536 3.434953 16 H 3.896154 4.896638 3.460157 4.241118 3.428469 6 7 8 9 10 6 H 0.000000 7 H 1.826442 0.000000 8 C 2.679165 3.832055 0.000000 9 H 3.751673 4.932475 1.108919 0.000000 10 H 2.177235 3.751673 1.113015 1.826442 0.000000 11 C 2.297606 2.350396 2.679689 3.595936 2.923738 12 H 2.490636 2.624957 3.428471 4.317872 3.375118 13 H 3.149890 2.553153 3.434952 4.275111 3.887401 14 C 2.923736 3.595936 1.756344 2.350396 2.297606 15 H 3.887400 4.275113 2.301375 2.553152 3.149890 16 H 3.375114 4.317870 2.292217 2.624958 2.490635 11 12 13 14 15 11 C 0.000000 12 H 1.110989 0.000000 13 H 1.110729 1.825077 0.000000 14 C 1.501557 2.193710 2.193882 0.000000 15 H 2.193882 3.001874 2.383792 1.110729 0.000000 16 H 2.193710 2.382903 3.001875 1.110989 1.825077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5609744 4.2847920 2.6274536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8939432336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000152 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369128275667E-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=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002868415 0.002207348 -0.003453875 2 1 -0.002289260 -0.001214134 0.003780429 3 6 0.002868432 -0.002207339 -0.003453863 4 1 -0.002289261 0.001214137 0.003780431 5 6 0.058923828 0.021095497 -0.025755505 6 1 -0.000991179 -0.000887348 -0.000819461 7 1 0.002385795 0.001256437 -0.001513406 8 6 0.058923879 -0.021095494 -0.025755442 9 1 0.002385799 -0.001256437 -0.001513402 10 1 -0.000991183 0.000887346 -0.000819461 11 6 -0.060569919 -0.014223649 0.027571261 12 1 -0.000217453 0.001770592 -0.000692898 13 1 -0.000110223 0.001831362 0.000883463 14 6 -0.060569992 0.014223635 0.027571175 15 1 -0.000110214 -0.001831375 0.000883454 16 1 -0.000217463 -0.001770577 -0.000692899 ------------------------------------------------------------------- Cartesian Forces: Max 0.060569992 RMS 0.019661125 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= -0.0004755394 Current lowest Hessian eigenvalue = 0.0020902120 Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006289 at pt 19 Maximum DWI gradient std dev = 0.001315568 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49426 # 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 -1.234424 -0.672434 -0.301110 2 1 0 -1.899865 -1.260942 -0.946142 3 6 0 -1.234424 0.672433 -0.301111 4 1 0 -1.899866 1.260940 -0.946142 5 6 0 -0.176022 -1.358146 0.454832 6 1 0 -0.164819 -1.091393 1.537188 7 1 0 -0.188339 -2.462136 0.336179 8 6 0 -0.176023 1.358146 0.454831 9 1 0 -0.188341 2.462136 0.336177 10 1 0 -0.164820 1.091394 1.537188 11 6 0 1.306939 -0.754491 -0.172236 12 1 0 2.092380 -1.185738 0.487042 13 1 0 1.393080 -1.185915 -1.193816 14 6 0 1.306940 0.754492 -0.172235 15 1 0 1.393082 1.185917 -1.193814 16 1 0 2.092379 1.185738 0.487045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097824 0.000000 3 C 1.344867 2.144018 0.000000 4 H 2.144018 2.521881 1.097824 0.000000 5 C 1.470328 2.223468 2.411413 3.434236 0.000000 6 H 2.167700 3.034149 2.763056 3.835464 1.114800 7 H 2.168747 2.452862 3.365405 4.293595 1.110416 8 C 2.411413 3.434236 1.470328 2.223468 2.716292 9 H 3.365405 4.293595 2.168747 2.452862 3.822143 10 H 2.763056 3.835464 2.167700 3.034148 2.678033 11 C 2.545951 3.337516 2.917405 3.865811 1.719531 12 H 3.457209 4.242369 3.891223 4.896762 2.275172 13 H 2.822120 3.303098 3.339784 4.109979 2.282495 14 C 2.917405 3.865811 2.545952 3.337517 2.656243 15 H 3.339787 4.109982 2.822122 3.303100 3.413557 16 H 3.891222 4.896762 3.457209 4.242370 3.408522 6 7 8 9 10 6 H 0.000000 7 H 1.822611 0.000000 8 C 2.678033 3.822143 0.000000 9 H 3.751072 4.924271 1.110416 0.000000 10 H 2.182786 3.751073 1.114800 1.822611 0.000000 11 C 2.280725 2.326025 2.656243 3.583439 2.914704 12 H 2.491316 2.617944 3.408524 4.304815 3.373884 13 H 3.145531 2.543720 3.413556 4.260287 3.882212 14 C 2.914702 3.583439 1.719531 2.326025 2.280725 15 H 3.882211 4.260288 2.282495 2.543719 3.145531 16 H 3.373880 4.304813 2.275173 2.617945 2.491315 11 12 13 14 15 11 C 0.000000 12 H 1.112448 0.000000 13 H 1.112282 1.820523 0.000000 14 C 1.508984 2.194552 2.194590 0.000000 15 H 2.194590 2.989824 2.371831 1.112282 0.000000 16 H 2.194552 2.371476 2.989824 1.112448 1.820524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884229 4.3400326 2.6479298 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1758097512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000173 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270457584435E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003527120 0.001704710 -0.002960826 2 1 -0.002194490 -0.001206474 0.003864757 3 6 0.003527138 -0.001704701 -0.002960813 4 1 -0.002194491 0.001206478 0.003864759 5 6 0.055965281 0.020257229 -0.025558428 6 1 -0.000648696 -0.000816695 -0.000973212 7 1 0.002458248 0.001221725 -0.001587638 8 6 0.055965349 -0.020257235 -0.025558378 9 1 0.002458252 -0.001221725 -0.001587634 10 1 -0.000648698 0.000816692 -0.000973213 11 6 -0.058177296 -0.012418842 0.026747801 12 1 -0.000532518 0.001722670 -0.000494570 13 1 -0.000397647 0.001817642 0.000962125 14 6 -0.058177383 0.012418837 0.026747725 15 1 -0.000397641 -0.001817654 0.000962116 16 1 -0.000532527 -0.001722655 -0.000494572 ------------------------------------------------------------------- Cartesian Forces: Max 0.058177383 RMS 0.018836216 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 = 0.000007479 at pt 19 Maximum DWI gradient std dev = 0.001271791 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74370 # 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 -1.233310 -0.671983 -0.301902 2 1 0 -1.907444 -1.265190 -0.932662 3 6 0 -1.233310 0.671982 -0.301902 4 1 0 -1.907445 1.265188 -0.932662 5 6 0 -0.160188 -1.352404 0.447433 6 1 0 -0.166568 -1.094116 1.533758 7 1 0 -0.179713 -2.458003 0.330523 8 6 0 -0.160189 1.352404 0.447433 9 1 0 -0.179715 2.458003 0.330521 10 1 0 -0.166569 1.094117 1.533757 11 6 0 1.290382 -0.757842 -0.164584 12 1 0 2.090196 -1.179915 0.485753 13 1 0 1.391314 -1.179685 -1.190517 14 6 0 1.290382 0.757842 -0.164583 15 1 0 1.391315 1.179687 -1.190515 16 1 0 2.090195 1.179914 0.485756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097365 0.000000 3 C 1.343964 2.145915 0.000000 4 H 2.145915 2.530378 1.097365 0.000000 5 C 1.475150 2.228267 2.410650 3.436475 0.000000 6 H 2.164666 3.023763 2.761646 3.831475 1.116626 7 H 2.167924 2.450202 3.362563 4.294514 1.111934 8 C 2.410650 3.436475 1.475150 2.228267 2.704809 9 H 3.362563 4.294514 2.167924 2.450202 3.812250 10 H 2.761646 3.831475 2.164666 3.023763 2.676865 11 C 2.528883 3.327678 2.903838 3.861178 1.682921 12 H 3.453126 4.242676 3.885307 4.896076 2.257310 13 H 2.817099 3.309925 3.332710 4.114086 2.262713 14 C 2.903838 3.861179 2.528883 3.327679 2.632842 15 H 3.332712 4.114089 2.817101 3.309928 3.391389 16 H 3.885307 4.896076 3.453127 4.242677 3.387968 6 7 8 9 10 6 H 0.000000 7 H 1.818828 0.000000 8 C 2.676865 3.812250 0.000000 9 H 3.750400 4.916006 1.111934 0.000000 10 H 2.188233 3.750400 1.116626 1.818828 0.000000 11 C 2.262774 2.301491 2.632843 3.570430 2.904621 12 H 2.489710 2.609616 3.387970 4.290808 3.370834 13 H 3.139425 2.532940 3.391388 4.244345 3.875416 14 C 2.904619 3.570430 1.682921 2.301491 2.262775 15 H 3.875415 4.244346 2.262713 2.532939 3.139425 16 H 3.370830 4.290807 2.257310 2.609617 2.489709 11 12 13 14 15 11 C 0.000000 12 H 1.113906 0.000000 13 H 1.113857 1.816128 0.000000 14 C 1.515684 2.194890 2.194707 0.000000 15 H 2.194707 2.977588 2.359372 1.113857 0.000000 16 H 2.194890 2.359829 2.977589 1.113906 1.816128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171535 4.3970559 2.6687272 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4734021372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000193 0.000000 0.000282 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177363258934E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003981782 0.001289401 -0.002462426 2 1 -0.002071159 -0.001171069 0.003885681 3 6 0.003981801 -0.001289392 -0.002462414 4 1 -0.002071159 0.001171073 0.003885684 5 6 0.051067409 0.018529765 -0.024421371 6 1 -0.000358008 -0.000762329 -0.001059891 7 1 0.002458731 0.001132993 -0.001637843 8 6 0.051067494 -0.018529784 -0.024421336 9 1 0.002458736 -0.001132995 -0.001637839 10 1 -0.000358009 0.000762326 -0.001059892 11 6 -0.053704422 -0.010211243 0.025006833 12 1 -0.000768152 0.001636794 -0.000293707 13 1 -0.000606182 0.001768817 0.000982733 14 6 -0.053704523 0.010211250 0.025006772 15 1 -0.000606180 -0.001768829 0.000982725 16 1 -0.000768159 -0.001636780 -0.000293710 ------------------------------------------------------------------- Cartesian Forces: Max 0.053704523 RMS 0.017351059 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 = 0.000008790 at pt 19 Maximum DWI gradient std dev = 0.001371135 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99315 # 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 -1.231966 -0.671608 -0.302611 2 1 0 -1.915330 -1.269706 -0.917820 3 6 0 -1.231966 0.671606 -0.302612 4 1 0 -1.915331 1.269704 -0.917821 5 6 0 -0.144592 -1.346768 0.439778 6 1 0 -0.167499 -1.096968 1.529759 7 1 0 -0.170324 -2.453892 0.324115 8 6 0 -0.144593 1.346768 0.439777 9 1 0 -0.170326 2.453892 0.324114 10 1 0 -0.167500 1.096969 1.529758 11 6 0 1.273877 -0.760764 -0.156840 12 1 0 2.087039 -1.173885 0.485100 13 1 0 1.388725 -1.173060 -1.186903 14 6 0 1.273877 0.760765 -0.156839 15 1 0 1.388727 1.173062 -1.186901 16 1 0 2.087037 1.173885 0.485103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096900 0.000000 3 C 1.343214 2.148060 0.000000 4 H 2.148060 2.539410 1.096900 0.000000 5 C 1.479650 2.232605 2.409846 3.438679 0.000000 6 H 2.161389 3.012540 2.760168 3.827100 1.118474 7 H 2.167120 2.447396 3.359853 4.295652 1.113447 8 C 2.409846 3.438679 1.479650 2.232605 2.693535 9 H 3.359853 4.295652 2.167120 2.447396 3.802506 10 H 2.760168 3.827100 2.161389 3.012539 2.675898 11 C 2.511662 3.318005 2.890015 3.856545 1.646635 12 H 3.447979 4.242207 3.878417 4.894719 2.238776 13 H 2.810952 3.316403 3.324574 4.117802 2.242170 14 C 2.890015 3.856546 2.511663 3.318006 2.609540 15 H 3.324576 4.117805 2.810953 3.316406 3.368486 16 H 3.878417 4.894719 3.447980 4.242208 3.366884 6 7 8 9 10 6 H 0.000000 7 H 1.815166 0.000000 8 C 2.675897 3.802506 0.000000 9 H 3.749959 4.907784 1.113447 0.000000 10 H 2.193936 3.749959 1.118474 1.815166 0.000000 11 C 2.243928 2.276778 2.609540 3.556832 2.893675 12 H 2.485994 2.600004 3.366886 4.275789 3.366160 13 H 3.131753 2.520782 3.368485 4.227126 3.867185 14 C 2.893673 3.556831 1.646635 2.276778 2.243928 15 H 3.867185 4.227128 2.242170 2.520781 3.131753 16 H 3.366156 4.275787 2.238776 2.600005 2.485993 11 12 13 14 15 11 C 0.000000 12 H 1.115342 0.000000 13 H 1.115441 1.811971 0.000000 14 C 1.521529 2.194581 2.194060 0.000000 15 H 2.194060 2.965028 2.346123 1.115441 0.000000 16 H 2.194581 2.347769 2.965029 1.115342 1.811971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471418 4.4557982 2.6897554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7862414132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000215 0.000000 0.000325 Rot= 1.000000 0.000000 -0.000232 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.933814625395E-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=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004174516 0.000935597 -0.001946410 2 1 -0.001918455 -0.001096811 0.003823901 3 6 0.004174538 -0.000935588 -0.001946399 4 1 -0.001918454 0.001096814 0.003823904 5 6 0.043928398 0.015760756 -0.022196748 6 1 -0.000132724 -0.000730815 -0.001068818 7 1 0.002370464 0.000979587 -0.001659458 8 6 0.043928495 -0.015760785 -0.022196729 9 1 0.002370469 -0.000979589 -0.001659455 10 1 -0.000132724 0.000730812 -0.001068819 11 6 -0.046797052 -0.007535317 0.022203843 12 1 -0.000905406 0.001502839 -0.000093631 13 1 -0.000719746 0.001672876 0.000937333 14 6 -0.046797162 0.007535335 0.022203796 15 1 -0.000719745 -0.001672886 0.000937326 16 1 -0.000905413 -0.001502825 -0.000093636 ------------------------------------------------------------------- Cartesian Forces: Max 0.046797162 RMS 0.015097558 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 = 0.000010068 at pt 19 Maximum DWI gradient std dev = 0.001681536 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24259 # 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 -1.230361 -0.671289 -0.303242 2 1 0 -1.923946 -1.274625 -0.900817 3 6 0 -1.230361 0.671288 -0.303242 4 1 0 -1.923947 1.274623 -0.900818 5 6 0 -0.129336 -1.341379 0.431796 6 1 0 -0.167748 -1.100275 1.525182 7 1 0 -0.159867 -2.449901 0.316505 8 6 0 -0.129337 1.341379 0.431795 9 1 0 -0.159869 2.449902 0.316503 10 1 0 -0.167750 1.100276 1.525182 11 6 0 1.257507 -0.763109 -0.148971 12 1 0 2.082935 -1.167504 0.485233 13 1 0 1.385402 -1.165806 -1.182999 14 6 0 1.257507 0.763110 -0.148970 15 1 0 1.385403 1.165808 -1.182997 16 1 0 2.082934 1.167504 0.485236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096435 0.000000 3 C 1.342578 2.150520 0.000000 4 H 2.150520 2.549249 1.096435 0.000000 5 C 1.483764 2.236278 2.409018 3.440924 0.000000 6 H 2.157848 3.000017 2.758753 3.822284 1.120313 7 H 2.166450 2.444406 3.357361 4.297201 1.114920 8 C 2.409018 3.440924 1.483764 2.236278 2.682758 9 H 3.357361 4.297201 2.166450 2.444406 3.793156 10 H 2.758754 3.822284 2.157848 3.000017 2.675565 11 C 2.494337 3.308861 2.875897 3.852178 1.610906 12 H 3.441780 4.241192 3.870502 4.892875 2.219737 13 H 2.803700 3.323139 3.315283 4.121542 2.220995 14 C 2.875898 3.852179 2.494337 3.308862 2.586406 15 H 3.315286 4.121545 2.803702 3.323141 3.344844 16 H 3.870501 4.892875 3.441781 4.241193 3.345368 6 7 8 9 10 6 H 0.000000 7 H 1.811755 0.000000 8 C 2.675565 3.793156 0.000000 9 H 3.750296 4.899803 1.114920 0.000000 10 H 2.200551 3.750297 1.120313 1.811755 0.000000 11 C 2.224370 2.251862 2.586407 3.542465 2.882074 12 H 2.480240 2.589049 3.345370 4.259608 3.360045 13 H 3.122629 2.507044 3.344843 4.208290 3.857674 14 C 2.882073 3.542465 1.610907 2.251862 2.224370 15 H 3.857674 4.208292 2.220995 2.507043 3.122629 16 H 3.360041 4.259606 2.219737 2.589050 2.480239 11 12 13 14 15 11 C 0.000000 12 H 1.116728 0.000000 13 H 1.117020 1.808191 0.000000 14 C 1.526220 2.193357 2.192325 0.000000 15 H 2.192325 2.951929 2.331613 1.117020 0.000000 16 H 2.193357 2.335007 2.951930 1.116728 1.808191 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6783893 4.5162086 2.7108601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1139170526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000243 0.000000 0.000387 Rot= 1.000000 0.000000 -0.000265 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.225295995068E-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=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-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 0.004010068 0.000619872 -0.001389347 2 1 -0.001729615 -0.000962973 0.003644817 3 6 0.004010091 -0.000619864 -0.001389337 4 1 -0.001729614 0.000962977 0.003644820 5 6 0.034337337 0.011820640 -0.018760900 6 1 0.000010413 -0.000731575 -0.000988273 7 1 0.002165373 0.000750782 -0.001643722 8 6 0.034337436 -0.011820678 -0.018760896 9 1 0.002165378 -0.000750784 -0.001643719 10 1 0.000010414 0.000731572 -0.000988275 11 6 -0.037157244 -0.004409409 0.018219383 12 1 -0.000921304 0.001303909 0.000099443 13 1 -0.000715034 0.001509510 0.000818613 14 6 -0.037157352 0.004409436 0.018219349 15 1 -0.000715036 -0.001509518 0.000818607 16 1 -0.000921310 -0.001303896 0.000099438 ------------------------------------------------------------------- Cartesian Forces: Max 0.037157352 RMS 0.011996341 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 = 0.000011089 at pt 19 Maximum DWI gradient std dev = 0.002405210 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49200 # 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 -1.228440 -0.671017 -0.303760 2 1 0 -1.934196 -1.280147 -0.880027 3 6 0 -1.228440 0.671016 -0.303761 4 1 0 -1.934196 1.280146 -0.880028 5 6 0 -0.114670 -1.336575 0.423308 6 1 0 -0.167522 -1.104807 1.519935 7 1 0 -0.147765 -2.446276 0.306668 8 6 0 -0.114671 1.336576 0.423307 9 1 0 -0.147766 2.446276 0.306667 10 1 0 -0.167523 1.104809 1.519934 11 6 0 1.241499 -0.764554 -0.140906 12 1 0 2.077855 -1.160549 0.486534 13 1 0 1.381500 -1.157506 -1.178796 14 6 0 1.241499 0.764555 -0.140905 15 1 0 1.381502 1.157508 -1.178794 16 1 0 2.077853 1.160549 0.486537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095999 0.000000 3 C 1.342034 2.153419 0.000000 4 H 2.153419 2.560293 1.095999 0.000000 5 C 1.487306 2.238870 2.408223 3.443340 0.000000 6 H 2.153970 2.985247 2.757710 3.816931 1.122097 7 H 2.166108 2.441195 3.355293 4.299512 1.116304 8 C 2.408223 3.443340 1.487306 2.238870 2.673151 9 H 3.355293 4.299512 2.166108 2.441195 3.784794 10 H 2.757710 3.816931 2.153970 2.985246 2.676890 11 C 2.477068 3.301087 2.861465 3.848654 1.576306 12 H 3.434500 4.240087 3.861448 4.890914 2.200488 13 H 2.795379 3.331387 3.304689 4.126167 2.199393 14 C 2.861466 3.848655 2.477069 3.301087 2.563646 15 H 3.304691 4.126170 2.795381 3.331389 3.320499 16 H 3.861448 4.890914 3.434500 4.240088 3.323671 6 7 8 9 10 6 H 0.000000 7 H 1.808851 0.000000 8 C 2.676889 3.784794 0.000000 9 H 3.752679 4.892551 1.116304 0.000000 10 H 2.209616 3.752680 1.122097 1.808851 0.000000 11 C 2.204428 2.226783 2.563646 3.527012 2.870236 12 H 2.472395 2.576592 3.323673 4.242043 3.352832 13 H 3.112137 2.491221 3.320498 4.187183 3.847166 14 C 2.870234 3.527011 1.576306 2.226783 2.204428 15 H 3.847166 4.187184 2.199393 2.491220 3.112136 16 H 3.352829 4.242041 2.200488 2.576593 2.472394 11 12 13 14 15 11 C 0.000000 12 H 1.118027 0.000000 13 H 1.118583 1.805061 0.000000 14 C 1.529110 2.190707 2.188867 0.000000 15 H 2.188867 2.937962 2.315015 1.118583 0.000000 16 H 2.190707 2.321099 2.937963 1.118027 1.805061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7107666 4.5780267 2.7315940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4540743470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000288 0.000000 0.000488 Rot= 1.000000 0.000000 -0.000317 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.309984211279E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003313977 0.000317555 -0.000743676 2 1 -0.001481671 -0.000727961 0.003281974 3 6 0.003314001 -0.000317549 -0.000743669 4 1 -0.001481669 0.000727965 0.003281977 5 6 0.022377300 0.006681806 -0.014079095 6 1 0.000049153 -0.000779253 -0.000808906 7 1 0.001793229 0.000441490 -0.001572856 8 6 0.022377381 -0.006681847 -0.014079100 9 1 0.001793234 -0.000441493 -0.001572853 10 1 0.000049154 0.000779249 -0.000808909 11 6 -0.024710324 -0.001084216 0.013027135 12 1 -0.000787366 0.001012344 0.000270531 13 1 -0.000554308 0.001243221 0.000624906 14 6 -0.024710408 0.001084246 0.013027111 15 1 -0.000554311 -0.001243226 0.000624902 16 1 -0.000787372 -0.001012332 0.000270527 ------------------------------------------------------------------- Cartesian Forces: Max 0.024710408 RMS 0.008065719 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 = 0.000011340 at pt 19 Maximum DWI gradient std dev = 0.004249364 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 = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74126 # 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 -1.226205 -0.670793 -0.303943 2 1 0 -1.948538 -1.286379 -0.851566 3 6 0 -1.226205 0.670792 -0.303944 4 1 0 -1.948539 1.286377 -0.851567 5 6 0 -0.101430 -1.333469 0.413794 6 1 0 -0.167436 -1.113100 1.513712 7 1 0 -0.132975 -2.443849 0.291635 8 6 0 -0.101431 1.333469 0.413793 9 1 0 -0.132976 2.443849 0.291633 10 1 0 -0.167438 1.113101 1.513712 11 6 0 1.226795 -0.764362 -0.132504 12 1 0 2.071778 -1.152780 0.490128 13 1 0 1.377858 -1.147436 -1.174176 14 6 0 1.226795 0.764363 -0.132503 15 1 0 1.377859 1.147438 -1.174175 16 1 0 2.071776 1.152780 0.490131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095720 0.000000 3 C 1.341585 2.156890 0.000000 4 H 2.156890 2.572756 1.095720 0.000000 5 C 1.489766 2.239456 2.407764 3.446236 0.000000 6 H 2.149534 2.965956 2.758104 3.811084 1.123717 7 H 2.166470 2.437810 3.354229 4.303228 1.117524 8 C 2.407764 3.446236 1.489766 2.239456 2.666938 9 H 3.354229 4.303228 2.166469 2.437810 3.779424 10 H 2.758104 3.811084 2.149534 2.965955 2.683259 11 C 2.460763 3.297317 2.847151 3.847770 1.544833 12 H 3.426302 4.240393 3.851319 4.890049 2.182042 13 H 2.786689 3.344890 3.293084 4.134300 2.178199 14 C 2.847152 3.847770 2.460764 3.297317 2.542345 15 H 3.293086 4.134303 2.786690 3.344893 3.296186 16 H 3.851318 4.890049 3.426302 4.240394 3.303042 6 7 8 9 10 6 H 0.000000 7 H 1.807084 0.000000 8 C 2.683259 3.779424 0.000000 9 H 3.761190 4.887697 1.117524 0.000000 10 H 2.226201 3.761190 1.123717 1.807084 0.000000 11 C 2.185299 2.202168 2.542346 3.510198 2.859857 12 H 2.462393 2.562653 3.303044 4.223278 3.346046 13 H 3.100622 2.472226 3.296185 4.162757 3.837018 14 C 2.859855 3.510197 1.544833 2.202168 2.185299 15 H 3.837018 4.162758 2.178199 2.472225 3.100622 16 H 3.346043 4.223277 2.182042 2.562654 2.462392 11 12 13 14 15 11 C 0.000000 12 H 1.119167 0.000000 13 H 1.120110 1.803182 0.000000 14 C 1.528725 2.185658 2.182402 0.000000 15 H 2.182402 2.922744 2.294874 1.120110 0.000000 16 H 2.185658 2.305561 2.922745 1.119167 1.803182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7427718 4.6390697 2.7498846 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7886389396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000383 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000407 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639403957035E-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=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.63D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001739235 -0.000000447 0.000097504 2 1 -0.001090461 -0.000300383 0.002596944 3 6 0.001739253 0.000000449 0.000097510 4 1 -0.001090458 0.000300387 0.002596946 5 6 0.009236579 0.000783059 -0.008499237 6 1 -0.000035011 -0.000889646 -0.000544644 7 1 0.001163606 0.000083252 -0.001406867 8 6 0.009236621 -0.000783089 -0.008499242 9 1 0.001163609 -0.000083254 -0.001406865 10 1 -0.000035009 0.000889642 -0.000544646 11 6 -0.010355412 0.001474907 0.006992496 12 1 -0.000478652 0.000588381 0.000383056 13 1 -0.000179894 0.000811151 0.000380760 14 6 -0.010355452 -0.001474884 0.006992476 15 1 -0.000179897 -0.000811153 0.000380757 16 1 -0.000478656 -0.000588371 0.000383052 ------------------------------------------------------------------- Cartesian Forces: Max 0.010355452 RMS 0.003727795 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 = 0.000009377 at pt 33 Maximum DWI gradient std dev = 0.010572649 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 = 0.24807 NET REACTION COORDINATE UP TO THIS POINT = 3.98933 # 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 -1.225059 -0.670645 -0.302212 2 1 0 -1.972007 -1.290587 -0.811050 3 6 0 -1.225059 0.670644 -0.302213 4 1 0 -1.972008 1.290585 -0.811051 5 6 0 -0.093406 -1.336432 0.402179 6 1 0 -0.169800 -1.134447 1.505996 7 1 0 -0.117269 -2.445924 0.262906 8 6 0 -0.093407 1.336433 0.402178 9 1 0 -0.117271 2.445924 0.262905 10 1 0 -0.169802 1.134448 1.505996 11 6 0 1.218728 -0.761911 -0.124207 12 1 0 2.066012 -1.145893 0.499368 13 1 0 1.380617 -1.136684 -1.168584 14 6 0 1.218728 0.761912 -0.124206 15 1 0 1.380618 1.136686 -1.168583 16 1 0 2.066011 1.145893 0.499371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095982 0.000000 3 C 1.341288 2.159461 0.000000 4 H 2.159461 2.581172 1.095982 0.000000 5 C 1.489993 2.236777 2.409390 3.449970 0.000000 6 H 2.144365 2.939564 2.764334 3.807550 1.124744 7 H 2.167527 2.434798 3.355525 4.307544 1.118453 8 C 2.409390 3.449970 1.489993 2.236776 2.672865 9 H 3.355525 4.307544 2.167527 2.434797 3.784995 10 H 2.764334 3.807550 2.144365 2.939563 2.707305 11 C 2.451960 3.306364 2.838308 3.855553 1.526058 12 H 3.420459 4.247791 3.843629 4.894817 2.169985 13 H 2.785199 3.375145 3.287336 4.154462 2.163316 14 C 2.838309 3.855554 2.451961 3.306365 2.530183 15 H 3.287338 4.154465 2.785201 3.375147 3.279688 16 H 3.843629 4.894816 3.420459 4.247792 3.291575 6 7 8 9 10 6 H 0.000000 7 H 1.807762 0.000000 8 C 2.707304 3.784995 0.000000 9 H 3.790394 4.891847 1.118453 0.000000 10 H 2.268894 3.790394 1.124744 1.807762 0.000000 11 C 2.173559 2.184180 2.530183 3.496420 2.860377 12 H 2.451997 2.552001 3.291577 4.209963 3.348450 13 H 3.091469 2.450905 3.279686 4.138587 3.836041 14 C 2.860375 3.496420 1.526058 2.184180 2.173559 15 H 3.836041 4.138589 2.163316 2.450904 3.091468 16 H 3.348447 4.209961 2.169985 2.552002 2.451996 11 12 13 14 15 11 C 0.000000 12 H 1.119901 0.000000 13 H 1.121332 1.803307 0.000000 14 C 1.523823 2.178636 2.172924 0.000000 15 H 2.172924 2.908950 2.273369 1.121332 0.000000 16 H 2.178636 2.291787 2.908951 1.119901 1.803307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610736 4.6802543 2.7535272 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9771721350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000545 0.000000 0.000815 Rot= 1.000000 0.000000 -0.000451 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.789255550086E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623417 -0.000264330 0.001176275 2 1 -0.000407779 0.000294178 0.001507968 3 6 -0.000623409 0.000264330 0.001176277 4 1 -0.000407778 -0.000294176 0.001507969 5 6 0.001012077 -0.002912595 -0.004429071 6 1 -0.000113657 -0.000974999 -0.000364371 7 1 0.000359773 -0.000064279 -0.001102044 8 6 0.001012085 0.002912583 -0.004429069 9 1 0.000359773 0.000064278 -0.001102042 10 1 -0.000113656 0.000974996 -0.000364371 11 6 -0.000394748 0.000962325 0.002597612 12 1 -0.000139075 0.000136679 0.000390410 13 1 0.000306821 0.000265210 0.000223228 14 6 -0.000394753 -0.000962314 0.002597596 15 1 0.000306818 -0.000265210 0.000223226 16 1 -0.000139075 -0.000136675 0.000390406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429071 RMS 0.001356644 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 = 0.000002237 at pt 32 Maximum DWI gradient std dev = 0.033359237 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 = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22796 # 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 -1.227577 -0.670493 -0.296940 2 1 0 -1.993681 -1.288040 -0.779393 3 6 0 -1.227578 0.670492 -0.296941 4 1 0 -1.993682 1.288038 -0.779393 5 6 0 -0.091687 -1.345181 0.389970 6 1 0 -0.172898 -1.167368 1.497857 7 1 0 -0.110560 -2.451899 0.225579 8 6 0 -0.091688 1.345181 0.389969 9 1 0 -0.110562 2.451899 0.225578 10 1 0 -0.172899 1.167369 1.497856 11 6 0 1.220092 -0.760737 -0.117875 12 1 0 2.062474 -1.143497 0.513680 13 1 0 1.395503 -1.131806 -1.161888 14 6 0 1.220092 0.760738 -0.117875 15 1 0 1.395504 1.131808 -1.161886 16 1 0 2.062473 1.143497 0.513683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095919 0.000000 3 C 1.340985 2.157666 0.000000 4 H 2.157666 2.576078 1.095919 0.000000 5 C 1.489058 2.233440 2.413510 3.452366 0.000000 6 H 2.140217 2.918163 2.776936 3.811842 1.125000 7 H 2.166601 2.431189 3.357094 4.306187 1.119020 8 C 2.413510 3.452367 1.489058 2.233440 2.690362 9 H 3.357094 4.306187 2.166601 2.431189 3.800683 10 H 2.776936 3.811842 2.140217 2.918163 2.747165 11 C 2.455869 3.323250 2.841051 3.868259 1.523236 12 H 3.421298 4.259733 3.843450 4.902734 2.167116 13 H 2.800266 3.414276 3.298024 4.181928 2.159982 14 C 2.841051 3.868260 2.455870 3.323251 2.532502 15 H 3.298026 4.181931 2.800268 3.414277 3.279553 16 H 3.843449 4.902734 3.421298 4.259734 3.293817 6 7 8 9 10 6 H 0.000000 7 H 1.809032 0.000000 8 C 2.747164 3.800683 0.000000 9 H 3.836883 4.903797 1.119020 0.000000 10 H 2.334737 3.836883 1.125000 1.809032 0.000000 11 C 2.171718 2.179134 2.532502 3.494228 2.875519 12 H 2.442552 2.552841 3.293818 4.210933 3.362380 13 H 3.087942 2.436377 3.279552 4.127497 3.849718 14 C 2.875517 3.494228 1.523236 2.179134 2.171718 15 H 3.849718 4.127499 2.159982 2.436376 3.087942 16 H 3.362377 4.210932 2.167116 2.552842 2.442551 11 12 13 14 15 11 C 0.000000 12 H 1.120257 0.000000 13 H 1.121794 1.803473 0.000000 14 C 1.521475 2.175909 2.168515 0.000000 15 H 2.168515 2.903341 2.263615 1.121794 0.000000 16 H 2.175909 2.286994 2.903342 1.120257 1.803473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545640 4.6840640 2.7367135 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9133807277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000276 0.000000 0.000303 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874186226784E-02 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.81D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001093316 -0.000126601 0.001666201 2 1 -0.000229596 0.000238440 0.000741828 3 6 -0.001093313 0.000126601 0.001666203 4 1 -0.000229596 -0.000238439 0.000741828 5 6 0.000283858 -0.002618833 -0.003402992 6 1 -0.000034218 -0.000864300 -0.000360154 7 1 0.000097766 0.000061628 -0.000858992 8 6 0.000283860 0.002618827 -0.003402989 9 1 0.000097766 -0.000061628 -0.000858990 10 1 -0.000034218 0.000864297 -0.000360154 11 6 0.000680556 0.000070880 0.001647768 12 1 -0.000111174 0.000046770 0.000345216 13 1 0.000406124 0.000083971 0.000221129 14 6 0.000680552 -0.000070874 0.001647756 15 1 0.000406122 -0.000083972 0.000221127 16 1 -0.000111174 -0.000046768 0.000345213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402992 RMS 0.001086540 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 = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031933427 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 = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47479 # 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 -1.231335 -0.670279 -0.290188 2 1 0 -2.010847 -1.284278 -0.755769 3 6 0 -1.231335 0.670278 -0.290188 4 1 0 -2.010848 1.284276 -0.755770 5 6 0 -0.090649 -1.354267 0.377400 6 1 0 -0.174189 -1.202841 1.489161 7 1 0 -0.107066 -2.457239 0.186623 8 6 0 -0.090650 1.354268 0.377400 9 1 0 -0.107067 2.457239 0.186621 10 1 0 -0.174191 1.202842 1.489161 11 6 0 1.222827 -0.760421 -0.112052 12 1 0 2.058406 -1.141714 0.529981 13 1 0 1.414355 -1.129339 -1.154242 14 6 0 1.222827 0.760422 -0.112051 15 1 0 1.414357 1.129342 -1.154240 16 1 0 2.058404 1.141714 0.529983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096084 0.000000 3 C 1.340556 2.155154 0.000000 4 H 2.155154 2.568553 1.096084 0.000000 5 C 1.488180 2.230725 2.417772 3.454439 0.000000 6 H 2.137116 2.901665 2.791454 3.820836 1.125132 7 H 2.164384 2.426587 3.357483 4.302490 1.119470 8 C 2.417772 3.454439 1.488180 2.230725 2.708535 9 H 3.357483 4.302490 2.164384 2.426587 3.816313 10 H 2.791454 3.820836 2.137115 2.901664 2.789588 11 C 2.462269 3.338479 2.846321 3.879666 1.522312 12 H 3.423057 4.269929 3.844267 4.908911 2.164924 13 H 2.820816 3.451782 3.314346 4.209078 2.159064 14 C 2.846322 3.879667 2.462269 3.338480 2.537064 15 H 3.314348 4.209080 2.820818 3.451783 3.283181 16 H 3.844266 4.908911 3.423057 4.269930 3.297217 6 7 8 9 10 6 H 0.000000 7 H 1.809593 0.000000 8 C 2.789588 3.816314 0.000000 9 H 3.885525 4.914478 1.119470 0.000000 10 H 2.405684 3.885526 1.125132 1.809593 0.000000 11 C 2.170547 2.176468 2.537064 3.494448 2.893086 12 H 2.430688 2.556906 3.297218 4.214218 3.376605 13 H 3.084876 2.424037 3.283180 4.120217 3.866540 14 C 2.893085 3.494448 1.522312 2.176467 2.170547 15 H 3.866540 4.120219 2.159064 2.424037 3.084875 16 H 3.376602 4.214217 2.164924 2.556907 2.430687 11 12 13 14 15 11 C 0.000000 12 H 1.120617 0.000000 13 H 1.122027 1.803208 0.000000 14 C 1.520844 2.174516 2.166574 0.000000 15 H 2.166574 2.899844 2.258681 1.122027 0.000000 16 H 2.174516 2.283428 2.899845 1.120617 1.803208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438326 4.6810077 2.7170386 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8073727491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= -0.000005 0.000000 -0.000014 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941157348544E-02 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852747 -0.000066988 0.001506831 2 1 -0.000185527 0.000134401 0.000469234 3 6 -0.000852746 0.000066989 0.001506831 4 1 -0.000185527 -0.000134401 0.000469234 5 6 0.000181367 -0.002029587 -0.002664931 6 1 -0.000002462 -0.000712641 -0.000353938 7 1 0.000058081 0.000129064 -0.000675422 8 6 0.000181368 0.002029583 -0.002664928 9 1 0.000058081 -0.000129064 -0.000675421 10 1 -0.000002462 0.000712640 -0.000353938 11 6 0.000583270 -0.000009295 0.001232782 12 1 -0.000119674 0.000045872 0.000270318 13 1 0.000337693 0.000057005 0.000215130 14 6 0.000583267 0.000009297 0.001232773 15 1 0.000337691 -0.000057005 0.000215129 16 1 -0.000119674 -0.000045870 0.000270316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664931 RMS 0.000860021 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 = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031312982 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72416 # 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 -1.235105 -0.670052 -0.283061 2 1 0 -2.026323 -1.280651 -0.733963 3 6 0 -1.235106 0.670051 -0.283061 4 1 0 -2.026324 1.280649 -0.733963 5 6 0 -0.089682 -1.363239 0.364750 6 1 0 -0.174941 -1.239610 1.479912 7 1 0 -0.103962 -2.461663 0.146859 8 6 0 -0.089684 1.363239 0.364750 9 1 0 -0.103964 2.461663 0.146858 10 1 0 -0.174943 1.239611 1.479912 11 6 0 1.225501 -0.760167 -0.106319 12 1 0 2.053812 -1.139815 0.546611 13 1 0 1.433615 -1.127265 -1.146160 14 6 0 1.225501 0.760168 -0.106318 15 1 0 1.433616 1.127267 -1.146159 16 1 0 2.053811 1.139815 0.546614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096435 0.000000 3 C 1.340103 2.152807 0.000000 4 H 2.152807 2.561301 1.096435 0.000000 5 C 1.487334 2.228131 2.421967 3.456574 0.000000 6 H 2.134576 2.886268 2.806925 3.831523 1.125228 7 H 2.161987 2.422005 3.357372 4.298398 1.119918 8 C 2.421967 3.456574 1.487334 2.228131 2.726479 9 H 3.357372 4.298398 2.161987 2.422005 3.831130 10 H 2.806925 3.831523 2.134576 2.886267 2.832964 11 C 2.468591 3.352492 2.851551 3.890146 1.521615 12 H 3.424326 4.278693 3.844600 4.913861 2.162767 13 H 2.841839 3.487779 3.331269 4.235462 2.158465 14 C 2.851552 3.890146 2.468591 3.352492 2.541745 15 H 3.331271 4.235464 2.841841 3.487781 3.287234 16 H 3.844600 4.913861 3.424326 4.278693 3.300442 6 7 8 9 10 6 H 0.000000 7 H 1.809829 0.000000 8 C 2.832963 3.831130 0.000000 9 H 3.934653 4.923326 1.119918 0.000000 10 H 2.479221 3.934653 1.125228 1.809829 0.000000 11 C 2.169616 2.174089 2.541746 3.494533 2.911440 12 H 2.418336 2.561850 3.300444 4.217398 3.391175 13 H 3.081611 2.411775 3.287233 4.112961 3.884046 14 C 2.911439 3.494533 1.521615 2.174089 2.169616 15 H 3.884046 4.112963 2.158465 2.411774 3.081611 16 H 3.391172 4.217397 2.162767 2.561850 2.418335 11 12 13 14 15 11 C 0.000000 12 H 1.120959 0.000000 13 H 1.122204 1.802853 0.000000 14 C 1.520334 2.173097 2.164945 0.000000 15 H 2.164945 2.896511 2.254533 1.122204 0.000000 16 H 2.173097 2.279631 2.896512 1.120959 1.802853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322828 4.6779137 2.6978287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7000722406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000067 0.000000 -0.000116 Rot= 1.000000 0.000000 0.000154 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993637836189E-02 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=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.36D-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 -0.000598520 -0.000069145 0.001199454 2 1 -0.000119250 0.000100024 0.000351214 3 6 -0.000598519 0.000069146 0.001199454 4 1 -0.000119250 -0.000100023 0.000351214 5 6 0.000124928 -0.001564600 -0.002020315 6 1 0.000005737 -0.000571075 -0.000346543 7 1 0.000041362 0.000176303 -0.000509761 8 6 0.000124929 0.001564598 -0.002020314 9 1 0.000041362 -0.000176302 -0.000509760 10 1 0.000005737 0.000571074 -0.000346542 11 6 0.000405791 -0.000032563 0.000940539 12 1 -0.000109748 0.000039624 0.000194938 13 1 0.000249701 0.000047577 0.000190476 14 6 0.000405787 0.000032564 0.000940533 15 1 0.000249700 -0.000047577 0.000190475 16 1 -0.000109747 -0.000039623 0.000194938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020315 RMS 0.000659427 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 = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041469644 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97363 # 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 -1.238599 -0.669827 -0.275828 2 1 0 -2.040769 -1.277115 -0.712558 3 6 0 -1.238600 0.669826 -0.275829 4 1 0 -2.040770 1.277114 -0.712559 5 6 0 -0.088749 -1.372168 0.352128 6 1 0 -0.175609 -1.277413 1.470064 7 1 0 -0.100989 -2.465238 0.106655 8 6 0 -0.088750 1.372168 0.352127 9 1 0 -0.100990 2.465238 0.106654 10 1 0 -0.175610 1.277414 1.470064 11 6 0 1.227917 -0.759936 -0.100592 12 1 0 2.048932 -1.137941 0.562957 13 1 0 1.452356 -1.125194 -1.137874 14 6 0 1.227917 0.759937 -0.100591 15 1 0 1.452357 1.125196 -1.137873 16 1 0 2.048930 1.137942 0.562960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096817 0.000000 3 C 1.339652 2.150532 0.000000 4 H 2.150532 2.554229 1.096817 0.000000 5 C 1.486529 2.225528 2.426154 3.458705 0.000000 6 H 2.132428 2.871004 2.823089 3.842951 1.125302 7 H 2.159619 2.417746 3.356945 4.294072 1.120361 8 C 2.426155 3.458705 1.486529 2.225528 2.744337 9 H 3.356945 4.294072 2.159619 2.417745 3.845269 10 H 2.823089 3.842951 2.132428 2.871003 2.877084 11 C 2.474375 3.365455 2.856332 3.899793 1.520984 12 H 3.424990 4.286252 3.844405 4.917834 2.160784 13 H 2.862119 3.522200 3.347605 4.260740 2.157801 14 C 2.856332 3.899794 2.474375 3.365455 2.546455 15 H 3.347607 4.260742 2.862120 3.522202 3.291191 16 H 3.844404 4.917834 3.424989 4.286253 3.303752 6 7 8 9 10 6 H 0.000000 7 H 1.809801 0.000000 8 C 2.877084 3.845269 0.000000 9 H 3.983955 4.930476 1.120361 0.000000 10 H 2.554828 3.983955 1.125302 1.809801 0.000000 11 C 2.169015 2.171865 2.546455 3.494380 2.930468 12 H 2.406424 2.567506 3.303753 4.220578 3.406666 13 H 3.078113 2.399468 3.291190 4.105233 3.901813 14 C 2.930467 3.494380 1.520984 2.171865 2.169015 15 H 3.901813 4.105235 2.157801 2.399468 3.078113 16 H 3.406663 4.220577 2.160784 2.567506 2.406423 11 12 13 14 15 11 C 0.000000 12 H 1.121272 0.000000 13 H 1.122382 1.802469 0.000000 14 C 1.519872 2.171705 2.163342 0.000000 15 H 2.163342 2.893185 2.250391 1.122382 0.000000 16 H 2.171705 2.275883 2.893186 1.121272 1.802469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198118 4.6759103 2.6794164 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5957312277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000074 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000160 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103342875369E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.76D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.28D-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 -0.000391659 -0.000079477 0.000910509 2 1 -0.000060099 0.000081324 0.000266642 3 6 -0.000391659 0.000079479 0.000910510 4 1 -0.000060099 -0.000081324 0.000266642 5 6 0.000078496 -0.001182237 -0.001469674 6 1 0.000010511 -0.000441474 -0.000338224 7 1 0.000028439 0.000209973 -0.000363696 8 6 0.000078496 0.001182236 -0.001469673 9 1 0.000028440 -0.000209973 -0.000363696 10 1 0.000010511 0.000441473 -0.000338224 11 6 0.000255567 -0.000049029 0.000700140 12 1 -0.000094583 0.000031872 0.000132444 13 1 0.000173330 0.000040046 0.000161860 14 6 0.000255565 0.000049029 0.000700136 15 1 0.000173329 -0.000040046 0.000161859 16 1 -0.000094583 -0.000031871 0.000132443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469674 RMS 0.000490055 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 = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057119040 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22309 # 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 -1.241788 -0.669606 -0.268521 2 1 0 -2.054330 -1.273638 -0.691340 3 6 0 -1.241789 0.669605 -0.268521 4 1 0 -2.054330 1.273637 -0.691341 5 6 0 -0.087845 -1.381066 0.339532 6 1 0 -0.176238 -1.316088 1.459534 7 1 0 -0.098135 -2.467955 0.066117 8 6 0 -0.087846 1.381066 0.339531 9 1 0 -0.098137 2.467954 0.066116 10 1 0 -0.176240 1.316088 1.459534 11 6 0 1.230062 -0.759731 -0.094851 12 1 0 2.043810 -1.136122 0.578972 13 1 0 1.470491 -1.123075 -1.129426 14 6 0 1.230061 0.759732 -0.094850 15 1 0 1.470492 1.123076 -1.129424 16 1 0 2.043808 1.136122 0.578975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097203 0.000000 3 C 1.339211 2.148300 0.000000 4 H 2.148300 2.547275 1.097203 0.000000 5 C 1.485762 2.222903 2.430343 3.460810 0.000000 6 H 2.130612 2.855747 2.839815 3.854888 1.125362 7 H 2.157309 2.413883 3.356219 4.289516 1.120798 8 C 2.430343 3.460810 1.485762 2.222903 2.762132 9 H 3.356219 4.289516 2.157309 2.413883 3.858733 10 H 2.839815 3.854888 2.130612 2.855746 2.921790 11 C 2.479582 3.377444 2.860631 3.908659 1.520402 12 H 3.425060 4.292709 3.843703 4.920913 2.159000 13 H 2.881536 3.555130 3.363230 4.284916 2.157036 14 C 2.860631 3.908660 2.479582 3.377444 2.551192 15 H 3.363232 4.284918 2.881537 3.555131 3.294992 16 H 3.843703 4.920913 3.425060 4.292709 3.307191 6 7 8 9 10 6 H 0.000000 7 H 1.809560 0.000000 8 C 2.921790 3.858733 0.000000 9 H 4.033198 4.935909 1.120798 0.000000 10 H 2.632176 4.033199 1.125362 1.809560 0.000000 11 C 2.168715 2.169803 2.551192 3.493991 2.950054 12 H 2.395076 2.573854 3.307192 4.223781 3.423060 13 H 3.074359 2.387176 3.294991 4.096999 3.919687 14 C 2.950053 3.493992 1.520402 2.169803 2.168714 15 H 3.919687 4.097000 2.157036 2.387176 3.074358 16 H 3.423058 4.223780 2.159000 2.573855 2.395075 11 12 13 14 15 11 C 0.000000 12 H 1.121559 0.000000 13 H 1.122573 1.802079 0.000000 14 C 1.519463 2.170365 2.161739 0.000000 15 H 2.161739 2.889860 2.246151 1.122573 0.000000 16 H 2.170365 2.272244 2.889861 1.121559 1.802079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064559 4.6750983 2.6617989 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4947749751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000072 0.000000 -0.000235 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106239185164E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.20D-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 -0.000235133 -0.000089507 0.000659353 2 1 -0.000013494 0.000066784 0.000197317 3 6 -0.000235134 0.000089507 0.000659354 4 1 -0.000013494 -0.000066783 0.000197318 5 6 0.000040756 -0.000855179 -0.001005261 6 1 0.000014723 -0.000322496 -0.000329901 7 1 0.000017823 0.000235201 -0.000235537 8 6 0.000040756 0.000855178 -0.001005261 9 1 0.000017823 -0.000235201 -0.000235537 10 1 0.000014723 0.000322495 -0.000329901 11 6 0.000143705 -0.000061600 0.000496297 12 1 -0.000079981 0.000025278 0.000081825 13 1 0.000111602 0.000033096 0.000135907 14 6 0.000143704 0.000061600 0.000496295 15 1 0.000111602 -0.000033096 0.000135906 16 1 -0.000079980 -0.000025277 0.000081825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005261 RMS 0.000349156 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 = 0.081883421 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47256 # 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 -1.244725 -0.669391 -0.261138 2 1 0 -2.067140 -1.270237 -0.670180 3 6 0 -1.244725 0.669390 -0.261138 4 1 0 -2.067141 1.270235 -0.670181 5 6 0 -0.086966 -1.389863 0.326931 6 1 0 -0.176809 -1.355338 1.448223 7 1 0 -0.095407 -2.469739 0.025360 8 6 0 -0.086967 1.389863 0.326930 9 1 0 -0.095409 2.469739 0.025359 10 1 0 -0.176810 1.355339 1.448223 11 6 0 1.231982 -0.759552 -0.089088 12 1 0 2.038435 -1.134350 0.594759 13 1 0 1.488154 -1.120931 -1.120786 14 6 0 1.231981 0.759553 -0.089088 15 1 0 1.488155 1.120933 -1.120784 16 1 0 2.038434 1.134350 0.594762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097587 0.000000 3 C 1.338781 2.146121 0.000000 4 H 2.146121 2.540472 1.097587 0.000000 5 C 1.485028 2.220277 2.434493 3.462866 0.000000 6 H 2.129057 2.840462 2.856902 3.867121 1.125416 7 H 2.155056 2.410459 3.355167 4.284731 1.121227 8 C 2.434493 3.462866 1.485028 2.220277 2.779726 9 H 3.355167 4.284731 2.155056 2.410459 3.871375 10 H 2.856902 3.867121 2.129057 2.840462 2.966732 11 C 2.484312 3.388609 2.864534 3.916875 1.519864 12 H 3.424600 4.298172 3.842549 4.923196 2.157395 13 H 2.900260 3.586844 3.378294 4.308229 2.156203 14 C 2.864534 3.916876 2.484312 3.388609 2.555911 15 H 3.378296 4.308232 2.900261 3.586846 3.298633 16 H 3.842548 4.923196 3.424600 4.298173 3.310697 6 7 8 9 10 6 H 0.000000 7 H 1.809159 0.000000 8 C 2.966732 3.871375 0.000000 9 H 4.081959 4.939479 1.121227 0.000000 10 H 2.710677 4.081959 1.125416 1.809159 0.000000 11 C 2.168635 2.167902 2.555911 3.493335 2.969981 12 H 2.384228 2.580846 3.310698 4.226933 3.440096 13 H 3.070318 2.374995 3.298632 4.088304 3.937490 14 C 2.969980 3.493335 1.519864 2.167902 2.168635 15 H 3.937489 4.088306 2.156203 2.374994 3.070318 16 H 3.440094 4.226933 2.157394 2.580847 2.384227 11 12 13 14 15 11 C 0.000000 12 H 1.121824 0.000000 13 H 1.122773 1.801690 0.000000 14 C 1.519105 2.169074 2.160149 0.000000 15 H 2.160149 2.886555 2.241864 1.122773 0.000000 16 H 2.169074 2.268700 2.886556 1.121824 1.801690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925629 4.6752145 2.6449383 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974046355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 0.000163 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108213686850E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.67D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119985 -0.000098309 0.000442047 2 1 0.000022770 0.000054897 0.000139737 3 6 -0.000119986 0.000098310 0.000442047 4 1 0.000022770 -0.000054897 0.000139737 5 6 0.000010419 -0.000574294 -0.000614640 6 1 0.000018327 -0.000213871 -0.000319745 7 1 0.000009141 0.000252465 -0.000123722 8 6 0.000010419 0.000574294 -0.000614640 9 1 0.000009141 -0.000252465 -0.000123722 10 1 0.000018328 0.000213871 -0.000319745 11 6 0.000064407 -0.000071020 0.000322334 12 1 -0.000067076 0.000020033 0.000040269 13 1 0.000061998 0.000026869 0.000113721 14 6 0.000064406 0.000071019 0.000322333 15 1 0.000061998 -0.000026869 0.000113721 16 1 -0.000067076 -0.000020033 0.000040269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614640 RMS 0.000234057 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 = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124450052 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72203 # 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 -1.247481 -0.669182 -0.253674 2 1 0 -2.079341 -1.266942 -0.648925 3 6 0 -1.247481 0.669181 -0.253674 4 1 0 -2.079342 1.266941 -0.648926 5 6 0 -0.086105 -1.398470 0.314281 6 1 0 -0.177297 -1.394834 1.436045 7 1 0 -0.092810 -2.470512 -0.015505 8 6 0 -0.086106 1.398470 0.314281 9 1 0 -0.092811 2.470512 -0.015506 10 1 0 -0.177298 1.394835 1.436045 11 6 0 1.233740 -0.759394 -0.083297 12 1 0 2.032783 -1.132617 0.610447 13 1 0 1.505526 -1.118803 -1.111904 14 6 0 1.233740 0.759395 -0.083296 15 1 0 1.505527 1.118805 -1.111903 16 1 0 2.032782 1.132618 0.610450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097968 0.000000 3 C 1.338363 2.144012 0.000000 4 H 2.144012 2.533883 1.097968 0.000000 5 C 1.484327 2.217669 2.438554 3.464848 0.000000 6 H 2.127678 2.825107 2.874127 3.879423 1.125470 7 H 2.152854 2.407511 3.353754 4.279729 1.121641 8 C 2.438554 3.464848 1.484327 2.217669 2.796939 9 H 3.353754 4.279729 2.152854 2.407511 3.883017 10 H 2.874127 3.879423 2.127678 2.825107 3.011515 11 C 2.488699 3.399125 2.868155 3.924600 1.519367 12 H 3.423684 4.302747 3.841005 4.924782 2.155941 13 H 2.918521 3.617675 3.393007 4.330982 2.155344 14 C 2.868156 3.924600 2.488700 3.399125 2.560554 15 H 3.393009 4.330984 2.918523 3.617676 3.302115 16 H 3.841005 4.924781 3.423684 4.302747 3.314182 6 7 8 9 10 6 H 0.000000 7 H 1.808651 0.000000 8 C 3.011514 3.883017 0.000000 9 H 4.129775 4.941024 1.121641 0.000000 10 H 2.789670 4.129775 1.125470 1.808651 0.000000 11 C 2.168688 2.166161 2.560554 3.492367 2.990005 12 H 2.373778 2.588421 3.314183 4.229954 3.457469 13 H 3.065964 2.363025 3.302114 4.079209 3.955037 14 C 2.990004 3.492367 1.519367 2.166161 2.168688 15 H 3.955037 4.079211 2.155344 2.363024 3.065963 16 H 3.457466 4.229953 2.155941 2.588422 2.373778 11 12 13 14 15 11 C 0.000000 12 H 1.122072 0.000000 13 H 1.122977 1.801301 0.000000 14 C 1.518789 2.167824 2.158594 0.000000 15 H 2.158594 2.883295 2.237607 1.122977 0.000000 16 H 2.167824 2.265235 2.883296 1.122072 1.801301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785657 4.6758936 2.6287923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3037695521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 0.000164 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109401888459E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034019 -0.000106048 0.000252780 2 1 0.000051806 0.000045485 0.000091146 3 6 -0.000034018 0.000106048 0.000252778 4 1 0.000051805 -0.000045485 0.000091147 5 6 -0.000014259 -0.000337231 -0.000283418 6 1 0.000021183 -0.000116306 -0.000306544 7 1 0.000002095 0.000262279 -0.000026526 8 6 -0.000014260 0.000337231 -0.000283418 9 1 0.000002096 -0.000262279 -0.000026526 10 1 0.000021183 0.000116307 -0.000306545 11 6 0.000007758 -0.000078123 0.000172505 12 1 -0.000055828 0.000015937 0.000005174 13 1 0.000021264 0.000021555 0.000094884 14 6 0.000007758 0.000078123 0.000172505 15 1 0.000021264 -0.000021555 0.000094884 16 1 -0.000055828 -0.000015937 0.000005174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337231 RMS 0.000145816 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 = 0.210033147 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97151 # 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 -1.250113 -0.668978 -0.246123 2 1 0 -2.091035 -1.263780 -0.627456 3 6 0 -1.250114 0.668977 -0.246124 4 1 0 -2.091036 1.263778 -0.627456 5 6 0 -0.085257 -1.406815 0.301547 6 1 0 -0.177684 -1.434309 1.422941 7 1 0 -0.090345 -2.470216 -0.056401 8 6 0 -0.085258 1.406815 0.301546 9 1 0 -0.090347 2.470216 -0.056402 10 1 0 -0.177686 1.434310 1.422940 11 6 0 1.235385 -0.759254 -0.077469 12 1 0 2.026826 -1.130918 0.626136 13 1 0 1.522750 -1.116721 -1.102735 14 6 0 1.235385 0.759254 -0.077468 15 1 0 1.522751 1.116723 -1.102733 16 1 0 2.026824 1.130918 0.626139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098341 0.000000 3 C 1.337956 2.141988 0.000000 4 H 2.141988 2.527558 1.098341 0.000000 5 C 1.483657 2.215097 2.442489 3.466737 0.000000 6 H 2.126408 2.809648 2.891314 3.891622 1.125533 7 H 2.150701 2.405068 3.351954 4.274527 1.122040 8 C 2.442489 3.466737 1.483657 2.215097 2.813631 9 H 3.351954 4.274527 2.150701 2.405068 3.893523 10 H 2.891314 3.891622 2.126408 2.809647 3.055824 11 C 2.492849 3.409121 2.871584 3.931949 1.518909 12 H 3.422361 4.306498 3.839114 4.925734 2.154616 13 H 2.936499 3.647871 3.407532 4.353403 2.154494 14 C 2.871584 3.931950 2.492850 3.409122 2.565074 15 H 3.407534 4.353405 2.936501 3.647872 3.305441 16 H 3.839113 4.925733 3.422361 4.306498 3.317580 6 7 8 9 10 6 H 0.000000 7 H 1.808088 0.000000 8 C 3.055824 3.893523 0.000000 9 H 4.176290 4.940432 1.122040 0.000000 10 H 2.868620 4.176291 1.125533 1.808088 0.000000 11 C 2.168800 2.164578 2.565074 3.491057 3.009937 12 H 2.363643 2.596534 3.317582 4.232782 3.474934 13 H 3.061270 2.351348 3.305440 4.069768 3.972188 14 C 3.009936 3.491058 1.518909 2.164578 2.168800 15 H 3.972188 4.069770 2.154494 2.351347 3.061270 16 H 3.474931 4.232781 2.154616 2.596535 2.363642 11 12 13 14 15 11 C 0.000000 12 H 1.122307 0.000000 13 H 1.123179 1.800913 0.000000 14 C 1.518508 2.166608 2.157090 0.000000 15 H 2.157090 2.880099 2.233445 1.123179 0.000000 16 H 2.166608 2.261837 2.880101 1.122307 1.800913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768483 4.6647994 2.6133307 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2139819403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\dielsalderTS_IRC.chk" B after Tr= 0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 0.000167 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916626241E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032325 -0.000112866 0.000086514 2 1 0.000075547 0.000038174 0.000049193 3 6 0.000032324 0.000112867 0.000086519 4 1 0.000075546 -0.000038174 0.000049194 5 6 -0.000034690 -0.000141205 0.000001147 6 1 0.000023300 -0.000030105 -0.000290451 7 1 -0.000003572 0.000265916 0.000058059 8 6 -0.000034688 0.000141206 0.000001148 9 1 -0.000003571 -0.000265919 0.000058060 10 1 0.000023301 0.000030105 -0.000290454 11 6 -0.000033997 -0.000083555 0.000042162 12 1 -0.000045837 0.000012731 -0.000025218 13 1 -0.000013076 0.000017161 0.000078592 14 6 -0.000033998 0.000083557 0.000042162 15 1 -0.000013078 -0.000017162 0.000078594 16 1 -0.000045838 -0.000012731 -0.000025221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290454 RMS 0.000098184 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 = 0.446993141 at pt 178 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22104 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 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 -6.22104 2 -0.12260 -5.97151 3 -0.12248 -5.72203 4 -0.12228 -5.47256 5 -0.12199 -5.22309 6 -0.12159 -4.97363 7 -0.12107 -4.72416 8 -0.12039 -4.47479 9 -0.11953 -4.22796 10 -0.11805 -3.98933 11 -0.11475 -3.74126 12 -0.10940 -3.49200 13 -0.10232 -3.24259 14 -0.09392 -2.99315 15 -0.08461 -2.74370 16 -0.07474 -2.49426 17 -0.06461 -2.24482 18 -0.05447 -1.99538 19 -0.04451 -1.74595 20 -0.03492 -1.49653 21 -0.02586 -1.24712 22 -0.01757 -0.99772 23 -0.01037 -0.74831 24 -0.00471 -0.49889 25 -0.00116 -0.24948 26 0.00000 0.00000 27 -0.00095 0.24942 28 -0.00328 0.49875 29 -0.00627 0.74809 30 -0.00942 0.99742 31 -0.01247 1.24677 32 -0.01527 1.49614 33 -0.01777 1.74554 34 -0.01997 1.99496 35 -0.02186 2.24440 36 -0.02348 2.49384 37 -0.02485 2.74328 38 -0.02600 2.99271 39 -0.02696 3.24211 40 -0.02777 3.49149 41 -0.02845 3.74084 42 -0.02904 3.99018 43 -0.02954 4.23953 44 -0.02999 4.48888 45 -0.03038 4.73826 46 -0.03075 4.98765 47 -0.03108 5.23705 48 -0.03139 5.48647 49 -0.03168 5.73590 50 -0.03195 5.98533 51 -0.03221 6.23477 52 -0.03245 6.48421 53 -0.03269 6.73365 54 -0.03291 6.98309 55 -0.03312 7.23253 56 -0.03333 7.48196 57 -0.03353 7.73139 58 -0.03372 7.98082 59 -0.03391 8.23024 60 -0.03409 8.47967 61 -0.03427 8.72909 62 -0.03444 8.97852 63 -0.03461 9.22796 64 -0.03478 9.47740 65 -0.03494 9.72684 66 -0.03510 9.97625 67 -0.03525 10.22565 68 -0.03539 10.47504 69 -0.03552 10.72443 70 -0.03565 10.97384 71 -0.03577 11.22325 72 -0.03589 11.47268 73 -0.03600 11.72211 74 -0.03610 11.97154 75 -0.03620 12.22097 76 -0.03630 12.47040 77 -0.03639 12.71981 78 -0.03648 12.96923 79 -0.03656 13.21864 80 -0.03663 13.46804 81 -0.03671 13.71744 82 -0.03678 13.96682 83 -0.03684 14.21619 84 -0.03690 14.46554 85 -0.03695 14.71485 86 -0.03699 14.96408 87 -0.03703 15.21316 -------------------------------------------------------------------------- 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 -1.250113 -0.668978 -0.246123 2 1 0 -2.091035 -1.263780 -0.627456 3 6 0 -1.250114 0.668977 -0.246124 4 1 0 -2.091036 1.263778 -0.627456 5 6 0 -0.085257 -1.406815 0.301547 6 1 0 -0.177684 -1.434309 1.422941 7 1 0 -0.090345 -2.470216 -0.056401 8 6 0 -0.085258 1.406815 0.301546 9 1 0 -0.090347 2.470216 -0.056402 10 1 0 -0.177686 1.434310 1.422940 11 6 0 1.235385 -0.759254 -0.077469 12 1 0 2.026826 -1.130918 0.626136 13 1 0 1.522750 -1.116721 -1.102735 14 6 0 1.235385 0.759254 -0.077468 15 1 0 1.522751 1.116723 -1.102733 16 1 0 2.026824 1.130918 0.626139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098341 0.000000 3 C 1.337956 2.141988 0.000000 4 H 2.141988 2.527558 1.098341 0.000000 5 C 1.483657 2.215097 2.442489 3.466737 0.000000 6 H 2.126408 2.809648 2.891314 3.891622 1.125533 7 H 2.150701 2.405068 3.351954 4.274527 1.122040 8 C 2.442489 3.466737 1.483657 2.215097 2.813631 9 H 3.351954 4.274527 2.150701 2.405068 3.893523 10 H 2.891314 3.891622 2.126408 2.809647 3.055824 11 C 2.492849 3.409121 2.871584 3.931949 1.518909 12 H 3.422361 4.306498 3.839114 4.925734 2.154616 13 H 2.936499 3.647871 3.407532 4.353403 2.154494 14 C 2.871584 3.931950 2.492850 3.409122 2.565074 15 H 3.407534 4.353405 2.936501 3.647872 3.305441 16 H 3.839113 4.925733 3.422361 4.306498 3.317580 6 7 8 9 10 6 H 0.000000 7 H 1.808088 0.000000 8 C 3.055824 3.893523 0.000000 9 H 4.176290 4.940432 1.122040 0.000000 10 H 2.868620 4.176291 1.125533 1.808088 0.000000 11 C 2.168800 2.164578 2.565074 3.491057 3.009937 12 H 2.363643 2.596534 3.317582 4.232782 3.474934 13 H 3.061270 2.351348 3.305440 4.069768 3.972188 14 C 3.009936 3.491058 1.518909 2.164578 2.168800 15 H 3.972188 4.069770 2.154494 2.351347 3.061270 16 H 3.474931 4.232781 2.154616 2.596535 2.363642 11 12 13 14 15 11 C 0.000000 12 H 1.122307 0.000000 13 H 1.123179 1.800913 0.000000 14 C 1.518508 2.166608 2.157090 0.000000 15 H 2.157090 2.880099 2.233445 1.123179 0.000000 16 H 2.166608 2.261837 2.880101 1.122307 1.800913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768483 4.6647994 2.6133307 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -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 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167291 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.875938 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167291 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.875938 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129435 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913163 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.917461 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129435 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917461 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913163 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149957 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924555 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.922199 0.000000 0.000000 0.000000 14 C 0.000000 4.149957 0.000000 0.000000 15 H 0.000000 0.000000 0.922199 0.000000 16 H 0.000000 0.000000 0.000000 0.924555 Mulliken charges: 1 1 C -0.167291 2 H 0.124062 3 C -0.167291 4 H 0.124062 5 C -0.129435 6 H 0.086837 7 H 0.082539 8 C -0.129435 9 H 0.082539 10 H 0.086837 11 C -0.149957 12 H 0.075445 13 H 0.077801 14 C -0.149957 15 H 0.077801 16 H 0.075445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043229 3 C -0.043229 5 C 0.039941 8 C 0.039941 11 C 0.003288 14 C 0.003288 APT charges: 1 1 C -0.167291 2 H 0.124062 3 C -0.167291 4 H 0.124062 5 C -0.129435 6 H 0.086837 7 H 0.082539 8 C -0.129435 9 H 0.082539 10 H 0.086837 11 C -0.149957 12 H 0.075445 13 H 0.077801 14 C -0.149957 15 H 0.077801 16 H 0.075445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043229 3 C -0.043229 5 C 0.039941 8 C 0.039941 11 C 0.003288 14 C 0.003288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0000 Z= 0.1330 Tot= 0.2436 N-N= 1.452139819403D+02 E-N=-2.460016766438D+02 KE=-2.164044770412D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 26.955 0.000 43.767 2.905 0.000 24.595 This type of calculation cannot be archived. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 4 minutes 22.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 13:12:19 2016.