Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5728. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.33456 1.44641 -0.51812 H 0.033 1.02639 -1.44867 H -0.15645 2.51005 -0.42955 C -1.20393 0.79495 0.29355 H -1.74103 1.32475 1.08046 C -1.29744 -0.6436 0.29599 H -1.89877 -1.09638 1.08474 C -0.52251 -1.40542 -0.51412 H -0.09669 -1.03945 -1.44209 H -0.47881 -2.48205 -0.41915 C 1.46311 -0.76189 0.25367 H 1.87753 -1.3658 -0.543 H 1.20453 -1.32069 1.1442 C 1.54056 0.59087 0.25131 H 1.3555 1.17659 1.14351 H 2.02976 1.13866 -0.54417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334556 1.446408 -0.518115 2 1 0 0.032995 1.026386 -1.448668 3 1 0 -0.156450 2.510049 -0.429550 4 6 0 -1.203932 0.794945 0.293552 5 1 0 -1.741025 1.324751 1.080459 6 6 0 -1.297436 -0.643596 0.295989 7 1 0 -1.898772 -1.096377 1.084741 8 6 0 -0.522505 -1.405416 -0.514123 9 1 0 -0.096687 -1.039445 -1.442091 10 1 0 -0.478813 -2.482049 -0.419148 11 6 0 1.463112 -0.761894 0.253673 12 1 0 1.877527 -1.365804 -0.542997 13 1 0 1.204532 -1.320685 1.144195 14 6 0 1.540556 0.590874 0.251311 15 1 0 1.355501 1.176587 1.143511 16 1 0 2.029758 1.138663 -0.544172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085100 0.000000 3 H 1.082080 1.809902 0.000000 4 C 1.356105 2.149159 2.135808 0.000000 5 H 2.132696 3.103651 2.489164 1.090131 0.000000 6 C 2.440906 2.757302 3.431287 1.441579 2.164845 7 H 3.388462 3.828317 4.281947 2.164690 2.426265 8 C 2.858013 2.663760 3.933448 2.440957 3.388406 9 H 2.662664 2.069908 3.691574 2.757433 3.828385 10 H 3.932350 3.692015 5.002506 3.431097 4.281790 11 C 2.950231 2.853269 3.714214 3.088440 3.912053 12 H 3.578053 3.153587 4.378604 3.855391 4.792558 13 H 3.576153 3.688384 4.359297 3.316652 3.959634 14 C 2.200000 2.313512 2.650780 2.752389 3.463356 15 H 2.385392 2.913928 2.557076 2.723743 3.100710 16 H 2.384401 2.194945 2.583281 3.358076 4.110092 6 7 8 9 10 6 C 0.000000 7 H 1.090296 0.000000 8 C 1.355422 2.132131 0.000000 9 H 2.149283 3.104131 1.084611 0.000000 10 H 2.135761 2.489589 1.081697 1.809292 0.000000 11 C 2.763406 3.479198 2.224029 2.320695 2.680055 12 H 3.362421 4.120990 2.400533 2.193719 2.610303 13 H 2.727223 3.111968 2.395799 2.908804 2.574191 14 C 3.095175 3.920510 2.971074 2.864632 3.737676 15 H 3.327076 3.969901 3.597415 3.702025 4.380894 16 H 3.866851 4.804384 3.603788 3.173670 4.406599 11 12 13 14 15 11 C 0.000000 12 H 1.082188 0.000000 13 H 1.082654 1.817024 0.000000 14 C 1.354985 2.138472 2.136402 0.000000 15 H 2.135673 3.095250 2.501831 1.083202 0.000000 16 H 2.137700 2.509090 3.095153 1.082675 1.817783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3332206 3.7578123 2.3959900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5711850665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107764298566 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=1.61D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.51D-03 Max=2.99D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.35D-04 Max=4.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.35D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=1.20D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=2.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.68D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=6.88D-08 Max=7.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.41D-08 Max=1.17D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=9.24D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05855 -0.95823 -0.93366 -0.80525 -0.75251 Alpha occ. eigenvalues -- -0.66066 -0.62072 -0.58873 -0.53708 -0.51534 Alpha occ. eigenvalues -- -0.50787 -0.46080 -0.45485 -0.43925 -0.42899 Alpha occ. eigenvalues -- -0.33674 -0.33336 Alpha virt. eigenvalues -- 0.01636 0.03860 0.09207 0.17627 0.19503 Alpha virt. eigenvalues -- 0.20989 0.21551 0.21699 0.21986 0.22163 Alpha virt. eigenvalues -- 0.22886 0.23600 0.23727 0.23867 0.24640 Alpha virt. eigenvalues -- 0.24650 0.24900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281733 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847082 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861823 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142721 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862867 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139060 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863128 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.285400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846952 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861523 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.289097 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854394 0.000000 0.000000 0.000000 14 C 0.000000 4.286605 0.000000 0.000000 15 H 0.000000 0.000000 0.854541 0.000000 16 H 0.000000 0.000000 0.000000 0.861515 Mulliken charges: 1 1 C -0.281733 2 H 0.152918 3 H 0.138177 4 C -0.142721 5 H 0.137133 6 C -0.139060 7 H 0.136872 8 C -0.285400 9 H 0.153048 10 H 0.138477 11 C -0.289097 12 H 0.138440 13 H 0.145606 14 C -0.286605 15 H 0.145459 16 H 0.138485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009361 4 C -0.005588 6 C -0.002188 8 C 0.006126 11 C -0.005051 14 C -0.002661 APT charges: 1 1 C -0.281733 2 H 0.152918 3 H 0.138177 4 C -0.142721 5 H 0.137133 6 C -0.139060 7 H 0.136872 8 C -0.285400 9 H 0.153048 10 H 0.138477 11 C -0.289097 12 H 0.138440 13 H 0.145606 14 C -0.286605 15 H 0.145459 16 H 0.138485 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009361 4 C -0.005588 6 C -0.002188 8 C 0.006126 11 C -0.005051 14 C -0.002661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3027 Y= -0.0022 Z= -0.1292 Tot= 0.3292 N-N= 1.435711850665D+02 E-N=-2.451183893638D+02 KE=-2.102326583546D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.930 0.935 56.616 -12.724 0.829 26.060 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018415878 0.008436642 -0.007603988 2 1 -0.000010197 0.000000072 -0.000002652 3 1 -0.000012966 -0.000010412 0.000004239 4 6 -0.000012852 -0.000035209 -0.000005589 5 1 -0.000004050 0.000005794 0.000009694 6 6 0.000035989 -0.000026929 -0.000008266 7 1 -0.000011471 -0.000002109 -0.000005098 8 6 -0.018153346 -0.005849854 -0.006972141 9 1 -0.000007479 -0.000006079 -0.000025243 10 1 -0.000025835 0.000001754 -0.000010981 11 6 0.018115763 0.005798936 0.006978533 12 1 -0.000001365 0.000029894 -0.000002646 13 1 0.000021610 0.000001678 0.000050251 14 6 0.018443572 -0.008326904 0.007585907 15 1 0.000015773 -0.000008844 0.000006664 16 1 0.000022731 -0.000008429 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.018443572 RMS 0.006052006 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 0.2723 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291733 1.436858 -0.516386 2 1 0 0.052356 1.023638 -1.459804 3 1 0 -0.112971 2.500537 -0.425278 4 6 0 -1.177696 0.790164 0.289783 5 1 0 -1.715429 1.325649 1.072073 6 6 0 -1.270760 -0.641943 0.292229 7 1 0 -1.873255 -1.100251 1.076603 8 6 0 -0.479276 -1.401148 -0.512674 9 1 0 -0.077025 -1.038764 -1.453303 10 1 0 -0.433886 -2.477732 -0.414677 11 6 0 1.469849 -0.765462 0.242431 12 1 0 1.902336 -1.365674 -0.547885 13 1 0 1.230715 -1.320663 1.141038 14 6 0 1.547271 0.593668 0.239872 15 1 0 1.381694 1.173365 1.140361 16 1 0 2.054749 1.135404 -0.548914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085903 0.000000 3 H 1.082437 1.810748 0.000000 4 C 1.361269 2.151417 2.137833 0.000000 5 H 2.135996 3.102688 2.488030 1.089898 0.000000 6 C 2.435932 2.755797 3.424978 1.435130 2.162708 7 H 3.387587 3.827825 4.280177 2.162534 2.431032 8 C 2.844198 2.656930 3.919817 2.435893 3.387465 9 H 2.655677 2.066467 3.685754 2.755868 3.827838 10 H 3.918490 3.686233 4.988613 3.424713 4.280010 11 C 2.920478 2.847415 3.690245 3.071109 3.899621 12 H 3.559370 3.156396 4.361660 3.851743 4.791211 13 H 3.559329 3.694409 4.342857 3.313709 3.960743 14 C 2.159822 2.304028 2.614379 2.732499 3.445804 15 H 2.369514 2.924110 2.539022 2.724115 3.101616 16 H 2.365990 2.202678 2.564738 3.357276 4.108288 6 7 8 9 10 6 C 0.000000 7 H 1.090087 0.000000 8 C 1.360407 2.135303 0.000000 9 H 2.151593 3.103329 1.085317 0.000000 10 H 2.137801 2.488606 1.081987 1.810172 0.000000 11 C 2.743843 3.461831 2.184805 2.311499 2.643457 12 H 3.361267 4.118799 2.382137 2.201028 2.590821 13 H 2.727363 3.112453 2.380191 2.918947 2.555377 14 C 3.077463 3.907618 2.941515 2.858324 3.713074 15 H 3.324182 3.970905 3.581041 3.707893 4.364056 16 H 3.863352 4.803090 3.585623 3.176379 4.389313 11 12 13 14 15 11 C 0.000000 12 H 1.082543 0.000000 13 H 1.083018 1.818120 0.000000 14 C 1.361336 2.141414 2.139386 0.000000 15 H 2.138481 3.093212 2.498594 1.083672 0.000000 16 H 2.140473 2.505717 3.093095 1.083141 1.818817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3608348 3.8142436 2.4233237 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8567269092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.049101 -0.002945 -0.008555 Rot= 1.000000 0.000002 0.000021 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110665137699 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.74D-03 Max=2.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.87D-04 Max=5.03D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.17D-05 Max=7.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.49D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.64D-06 Max=2.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.53D-07 Max=4.58D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=9.81D-08 Max=1.00D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.87D-08 Max=1.45D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015087486 0.007343360 -0.007019799 2 1 -0.000255568 0.000106417 -0.000047664 3 1 0.000092572 -0.000063948 0.000048595 4 6 -0.000469860 -0.001338511 0.000508841 5 1 -0.000043544 0.000031063 -0.000079968 6 6 -0.000238564 0.001328166 0.000497596 7 1 -0.000052330 -0.000021607 -0.000091025 8 6 -0.014808954 -0.005183914 -0.006426440 9 1 -0.000259321 -0.000075763 -0.000073734 10 1 0.000097369 0.000048346 0.000038317 11 6 0.014971113 0.004227953 0.005899770 12 1 0.000120022 0.000094776 0.000087194 13 1 0.000187983 0.000073092 0.000071056 14 6 0.015428929 -0.006373631 0.006463695 15 1 0.000176953 -0.000103151 0.000025294 16 1 0.000140686 -0.000092649 0.000098271 ------------------------------------------------------------------- Cartesian Forces: Max 0.015428929 RMS 0.005042087 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 = 0.000011065 at pt 26 Maximum DWI gradient std dev = 0.013832932 at pt 26 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03349 NET REACTION COORDINATE UP TO THIS POINT = 0.03349 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327741 1.452488 -0.530378 2 1 0 0.057580 1.025598 -1.451472 3 1 0 -0.130343 2.510835 -0.433168 4 6 0 -1.177725 0.795439 0.288465 5 1 0 -1.713783 1.322168 1.078732 6 6 0 -1.271376 -0.647257 0.290940 7 1 0 -1.871391 -1.097163 1.082850 8 6 0 -0.515051 -1.411857 -0.525670 9 1 0 -0.072322 -1.041587 -1.445024 10 1 0 -0.452677 -2.485833 -0.422719 11 6 0 1.506911 -0.759170 0.256407 12 1 0 1.900783 -1.367651 -0.548062 13 1 0 1.228888 -1.322590 1.139144 14 6 0 1.585077 0.582382 0.254691 15 1 0 1.379992 1.175438 1.138419 16 1 0 2.053494 1.137600 -0.548946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085874 0.000000 3 H 1.080978 1.810577 0.000000 4 C 1.350811 2.146237 2.135497 0.000000 5 H 2.127753 3.102839 2.491195 1.090561 0.000000 6 C 2.444164 2.756912 3.435089 1.445734 2.166789 7 H 3.389112 3.827509 4.283364 2.166601 2.424462 8 C 2.870467 2.669494 3.942597 2.444199 3.389094 9 H 2.668750 2.071272 3.694174 2.757093 3.827672 10 H 3.941773 3.694433 5.007065 3.434854 4.283178 11 C 2.979330 2.864054 3.721431 3.102435 3.921868 12 H 3.594415 3.152965 4.379650 3.854341 4.790269 13 H 3.593252 3.687443 4.360599 3.316849 3.956982 14 C 2.243277 2.332526 2.671095 2.771210 3.479771 15 H 2.403745 2.911830 2.556225 2.721899 3.097827 16 H 2.402036 2.193346 2.582310 3.355459 4.108014 6 7 8 9 10 6 C 0.000000 7 H 1.090667 0.000000 8 C 1.350367 2.127446 0.000000 9 H 2.146345 3.103206 1.085504 0.000000 10 H 2.135401 2.491564 1.080701 1.809868 0.000000 11 C 2.780754 3.494305 2.264062 2.338504 2.698623 12 H 3.359387 4.118536 2.416342 2.191803 2.608604 13 H 2.725224 3.108973 2.412654 2.906894 2.572978 14 C 3.110088 3.931144 2.999415 2.876330 3.745033 15 H 3.327189 3.967277 3.613097 3.701160 4.381864 16 H 3.865990 4.802254 3.619074 3.173469 4.407504 11 12 13 14 15 11 C 0.000000 12 H 1.082847 0.000000 13 H 1.083496 1.816629 0.000000 14 C 1.343828 2.132302 2.130269 0.000000 15 H 2.129967 3.095601 2.502594 1.083859 0.000000 16 H 2.131920 2.509902 3.095506 1.083288 1.817205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3121027 3.7043899 2.3727747 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3399795269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000591 0.000027 0.000203 Rot= 1.000000 -0.000009 -0.000083 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104449209252 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.60D-02 Max=1.10D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.30D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.85D-04 Max=4.01D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.36D-05 Max=4.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=1.06D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.76D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.71D-07 Max=2.35D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.79D-08 Max=3.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.57D-09 Max=5.77D-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 -0.017514871 0.008647537 -0.008416102 2 1 -0.000136553 0.000339391 0.000440316 3 1 -0.001148797 0.000569681 -0.000559767 4 6 -0.001326279 0.001598299 0.000135790 5 1 0.000108184 -0.000234541 0.000350444 6 6 -0.001400467 -0.001451829 0.000150672 7 1 0.000129787 0.000206290 0.000334570 8 6 -0.017431800 -0.006205729 -0.007844664 9 1 -0.000167997 -0.000311930 0.000427888 10 1 -0.001188660 -0.000422074 -0.000548221 11 6 0.019217277 -0.000831440 0.007436195 12 1 0.000119676 0.000011978 0.000232631 13 1 0.000241429 0.000017458 -0.000132752 14 6 0.020106963 -0.001818109 0.007866277 15 1 0.000257828 -0.000071764 -0.000132462 16 1 0.000134282 -0.000043217 0.000259185 ------------------------------------------------------------------- Cartesian Forces: Max 0.020106963 RMS 0.006063305 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 = 0.000050643 at pt 43 Maximum DWI gradient std dev = 0.047353928 at pt 41 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27179 NET REACTION COORDINATE UP TO THIS POINT = 0.30528 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345023 1.460621 -0.538047 2 1 0 0.056260 1.029284 -1.449127 3 1 0 -0.146503 2.518310 -0.440735 4 6 0 -1.178885 0.797366 0.288271 5 1 0 -1.712807 1.319707 1.083192 6 6 0 -1.272653 -0.649055 0.290772 7 1 0 -1.870162 -1.094988 1.087098 8 6 0 -0.532254 -1.417592 -0.532822 9 1 0 -0.073998 -1.045041 -1.442647 10 1 0 -0.469326 -2.491198 -0.430113 11 6 0 1.525801 -0.759062 0.263646 12 1 0 1.904369 -1.369001 -0.546211 13 1 0 1.232484 -1.323867 1.139760 14 6 0 1.604660 0.579683 0.262318 15 1 0 1.383980 1.176021 1.139160 16 1 0 2.057478 1.138360 -0.546856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084963 0.000000 3 H 1.080549 1.809742 0.000000 4 C 1.348346 2.144277 2.135161 0.000000 5 H 2.125819 3.102674 2.492451 1.090785 0.000000 6 C 2.449116 2.758638 3.440279 1.449459 2.167415 7 H 3.390912 3.828325 4.284997 2.167254 2.419820 8 C 2.884301 2.678277 3.955832 2.449156 3.390872 9 H 2.677703 2.078421 3.702237 2.758862 3.828523 10 H 3.955246 3.702489 5.019910 3.440087 4.284779 11 C 3.011591 2.879466 3.746187 3.120641 3.934656 12 H 3.614774 3.159515 4.396406 3.859529 4.792502 13 H 3.613438 3.690957 4.377430 3.322554 3.958083 14 C 2.284272 2.351325 2.705389 2.792164 3.496721 15 H 2.425587 2.912662 2.576856 2.726843 3.100625 16 H 2.424033 2.197922 2.602509 3.359726 4.111568 6 7 8 9 10 6 C 0.000000 7 H 1.090875 0.000000 8 C 1.348016 2.125608 0.000000 9 H 2.144369 3.102952 1.084701 0.000000 10 H 2.135064 2.492723 1.080342 1.809110 0.000000 11 C 2.800746 3.510482 2.302957 2.356390 2.731689 12 H 3.363381 4.121876 2.437144 2.196015 2.628161 13 H 2.729810 3.111522 2.433231 2.907485 2.592937 14 C 3.128823 3.944512 3.031131 2.892149 3.769773 15 H 3.332921 3.968581 3.632396 3.704665 4.398392 16 H 3.871207 4.804581 3.638653 3.180074 4.424032 11 12 13 14 15 11 C 0.000000 12 H 1.082224 0.000000 13 H 1.082874 1.815480 0.000000 14 C 1.341066 2.130943 2.128831 0.000000 15 H 2.128657 3.096517 2.504474 1.083129 0.000000 16 H 2.130681 2.512032 3.096425 1.082556 1.815948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2821259 3.6448835 2.3445509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0124047268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000375 0.000016 0.000085 Rot= 1.000000 -0.000008 -0.000080 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101097824713 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=1.59D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.16D-03 Max=2.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.50D-04 Max=3.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.69D-05 Max=4.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.64D-06 Max=9.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.80D-06 Max=1.46D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.01D-07 Max=2.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 35 RMS=3.90D-08 Max=2.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.62D-09 Max=2.90D-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 -0.017359945 0.008006018 -0.007454756 2 1 -0.000053770 0.000308059 0.000247818 3 1 -0.001470450 0.000663588 -0.000697775 4 6 -0.001059895 0.002207195 -0.000349385 5 1 0.000103703 -0.000217931 0.000377635 6 6 -0.001213219 -0.002082182 -0.000314830 7 1 0.000126704 0.000190945 0.000361873 8 6 -0.017312637 -0.005617941 -0.006968727 9 1 -0.000083080 -0.000295499 0.000250870 10 1 -0.001515618 -0.000469685 -0.000683234 11 6 0.019003161 0.000440747 0.007225716 12 1 0.000294167 -0.000109622 0.000172323 13 1 0.000297202 -0.000103377 0.000022050 14 6 0.019589504 -0.003028842 0.007586798 15 1 0.000329897 0.000046207 0.000034574 16 1 0.000324277 0.000062321 0.000189051 ------------------------------------------------------------------- Cartesian Forces: Max 0.019589504 RMS 0.005923434 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= -0.0007059755 Current lowest Hessian eigenvalue = 0.0000309763 Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004168 at pt 65 Maximum DWI gradient std dev = 0.008237704 at pt 29 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27217 NET REACTION COORDINATE UP TO THIS POINT = 0.57745 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362079 1.468478 -0.545318 2 1 0 0.055398 1.033168 -1.446804 3 1 0 -0.165506 2.526417 -0.449691 4 6 0 -1.180031 0.799443 0.287921 5 1 0 -1.711832 1.317224 1.087610 6 6 0 -1.273931 -0.650997 0.290460 7 1 0 -1.868908 -1.092782 1.091333 8 6 0 -0.549302 -1.423110 -0.539636 9 1 0 -0.075216 -1.048750 -1.440249 10 1 0 -0.488867 -2.496829 -0.438884 11 6 0 1.544635 -0.758686 0.270769 12 1 0 1.908929 -1.370513 -0.544004 13 1 0 1.236788 -1.325304 1.140561 14 6 0 1.624024 0.576757 0.269774 15 1 0 1.388704 1.176684 1.140113 16 1 0 2.062403 1.139184 -0.544453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084646 0.000000 3 H 1.080288 1.809096 0.000000 4 C 1.345712 2.142471 2.134426 0.000000 5 H 2.123951 3.102748 2.493304 1.091060 0.000000 6 C 2.454012 2.760727 3.445634 1.453479 2.168202 7 H 3.392523 3.829459 4.286600 2.168072 2.415122 8 C 2.897648 2.687362 3.969150 2.454060 3.392467 9 H 2.686936 2.086021 3.710954 2.760979 3.829676 10 H 3.968761 3.711200 5.033655 3.445484 4.286354 11 C 3.043323 2.894586 3.773003 3.138768 3.947304 12 H 3.635567 3.166750 4.415681 3.865550 4.795415 13 H 3.633701 3.694933 4.396714 3.329048 3.959813 14 C 2.324682 2.369713 2.742485 2.812942 3.513558 15 H 2.447665 2.913836 2.600928 2.732570 3.104164 16 H 2.446743 2.203077 2.626210 3.364766 4.115846 6 7 8 9 10 6 C 0.000000 7 H 1.091132 0.000000 8 C 1.345475 2.123802 0.000000 9 H 2.142540 3.102931 1.084439 0.000000 10 H 2.134330 2.493477 1.080128 1.808528 0.000000 11 C 2.820691 3.526644 2.341535 2.373950 2.767649 12 H 3.368179 4.125956 2.458798 2.200822 2.651239 13 H 2.735155 3.114777 2.454129 2.908336 2.616296 14 C 3.147372 3.957638 3.062345 2.907553 3.796503 15 H 3.339455 3.970503 3.651898 3.708624 4.417376 16 H 3.877236 4.807565 3.658740 3.187306 4.443053 11 12 13 14 15 11 C 0.000000 12 H 1.082080 0.000000 13 H 1.082758 1.814270 0.000000 14 C 1.337801 2.129616 2.127454 0.000000 15 H 2.127377 3.097595 2.506596 1.082949 0.000000 16 H 2.129457 2.514385 3.097518 1.082343 1.814674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2534764 3.5865333 2.3166462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6862098605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000404 0.000019 0.000048 Rot= 1.000000 -0.000008 -0.000077 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.978683886875E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-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=1.58D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.03D-03 Max=2.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.21D-04 Max=3.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.12D-05 Max=3.70D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.57D-06 Max=7.49D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.58D-06 Max=1.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.47D-07 Max=1.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.40D-08 Max=2.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.05D-09 Max=4.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016153647 0.007505441 -0.007031409 2 1 -0.000165227 0.000385363 0.000172733 3 1 -0.001693147 0.000693891 -0.000795815 4 6 -0.001323920 0.001670656 -0.000235924 5 1 0.000060400 -0.000203843 0.000327882 6 6 -0.001401622 -0.001514088 -0.000198353 7 1 0.000083566 0.000183712 0.000315157 8 6 -0.016187923 -0.005301835 -0.006611704 9 1 -0.000196064 -0.000356558 0.000179116 10 1 -0.001736068 -0.000471267 -0.000778738 11 6 0.018105708 -0.000159739 0.006834783 12 1 0.000487717 -0.000103846 0.000245776 13 1 0.000473697 -0.000096118 0.000085209 14 6 0.018622504 -0.002282970 0.007129538 15 1 0.000507778 0.000017737 0.000098742 16 1 0.000516248 0.000033463 0.000263008 ------------------------------------------------------------------- Cartesian Forces: Max 0.018622504 RMS 0.005583742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002566 at pt 34 Maximum DWI gradient std dev = 0.004748863 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27218 NET REACTION COORDINATE UP TO THIS POINT = 0.84963 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378775 1.476144 -0.552487 2 1 0 0.053095 1.038128 -1.445416 3 1 0 -0.187731 2.535160 -0.459965 4 6 0 -1.181459 0.801094 0.287647 5 1 0 -1.711403 1.314830 1.091547 6 6 0 -1.275428 -0.652480 0.290228 7 1 0 -1.868189 -1.090585 1.095118 8 6 0 -0.566060 -1.428506 -0.546393 9 1 0 -0.077912 -1.053327 -1.438744 10 1 0 -0.511621 -2.502680 -0.448941 11 6 0 1.563454 -0.758804 0.277834 12 1 0 1.915996 -1.372010 -0.540828 13 1 0 1.243371 -1.326715 1.142164 14 6 0 1.643324 0.574348 0.277123 15 1 0 1.395732 1.177041 1.141883 16 1 0 2.069832 1.139692 -0.541071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.080080 1.808373 0.000000 4 C 1.343809 2.140985 2.133871 0.000000 5 H 2.122444 3.102612 2.493586 1.091339 0.000000 6 C 2.458698 2.763257 3.450641 1.456610 2.168524 7 H 3.394268 3.831066 4.288152 2.168422 2.410522 8 C 2.910688 2.697383 3.982618 2.458750 3.394194 9 H 2.697071 2.095564 3.721196 2.763534 3.831297 10 H 3.982387 3.721449 5.048252 3.450531 4.287886 11 C 3.075171 2.911999 3.802787 3.157202 3.960653 12 H 3.657607 3.177647 4.438263 3.873368 4.800185 13 H 3.655026 3.702000 4.419156 3.337300 3.963712 14 C 2.364397 2.389782 2.782237 2.833888 3.530692 15 H 2.471685 2.918233 2.630163 2.740980 3.110596 16 H 2.471640 2.212551 2.655277 3.372287 4.122360 6 7 8 9 10 6 C 0.000000 7 H 1.091398 0.000000 8 C 1.343634 2.122331 0.000000 9 H 2.141043 3.102731 1.084130 0.000000 10 H 2.133778 2.493673 1.079959 1.807882 0.000000 11 C 2.840900 3.543192 2.379639 2.393213 2.806287 12 H 3.375435 4.132260 2.482705 2.209860 2.679586 13 H 2.743125 3.120862 2.477020 2.912322 2.644713 14 C 3.166132 3.971377 3.093700 2.925095 3.826102 15 H 3.347769 3.974606 3.672570 3.715616 4.439488 16 H 3.885062 4.812407 3.680162 3.198118 4.465340 11 12 13 14 15 11 C 0.000000 12 H 1.081904 0.000000 13 H 1.082609 1.812991 0.000000 14 C 1.335542 2.128780 2.126569 0.000000 15 H 2.126547 3.098362 2.508387 1.082750 0.000000 16 H 2.128687 2.516409 3.098302 1.082111 1.813323 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2252114 3.5278217 2.2884836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3463946170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000421 0.000021 0.000012 Rot= 1.000000 -0.000007 -0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.948249082665E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=1.57D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.15D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.98D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.67D-05 Max=3.43D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.81D-06 Max=6.26D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=1.03D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.13D-07 Max=1.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=3.13D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.83D-09 Max=4.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014809651 0.006766882 -0.006402785 2 1 -0.000248379 0.000428016 0.000088202 3 1 -0.001785520 0.000670527 -0.000816503 4 6 -0.001412589 0.001269875 -0.000209941 5 1 0.000014713 -0.000180877 0.000267516 6 6 -0.001443120 -0.001101976 -0.000169057 7 1 0.000036895 0.000168556 0.000258034 8 6 -0.014890282 -0.004765720 -0.006052509 9 1 -0.000280253 -0.000388196 0.000097775 10 1 -0.001823245 -0.000436201 -0.000799013 11 6 0.016862740 -0.000412354 0.006311277 12 1 0.000627528 -0.000100704 0.000285605 13 1 0.000590539 -0.000091737 0.000139903 14 6 0.017283524 -0.001842281 0.006546328 15 1 0.000623161 0.000001311 0.000153732 16 1 0.000653939 0.000014880 0.000301435 ------------------------------------------------------------------- Cartesian Forces: Max 0.017283524 RMS 0.005152711 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 = 0.000001356 at pt 34 Maximum DWI gradient std dev = 0.003615680 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27220 NET REACTION COORDINATE UP TO THIS POINT = 1.12183 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395196 1.483529 -0.559502 2 1 0 0.049565 1.043950 -1.444888 3 1 0 -0.212336 2.544173 -0.471014 4 6 0 -1.183090 0.802431 0.287386 5 1 0 -1.711518 1.312550 1.094965 6 6 0 -1.277082 -0.653624 0.290015 7 1 0 -1.868007 -1.088416 1.098417 8 6 0 -0.582591 -1.433678 -0.553038 9 1 0 -0.081878 -1.058595 -1.438065 10 1 0 -0.536730 -2.508496 -0.459755 11 6 0 1.582253 -0.759206 0.284827 12 1 0 1.925172 -1.373488 -0.536894 13 1 0 1.251799 -1.328092 1.144432 14 6 0 1.662538 0.572250 0.284359 15 1 0 1.404599 1.177149 1.144325 16 1 0 2.079351 1.139934 -0.536931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083951 0.000000 3 H 1.079924 1.807676 0.000000 4 C 1.342345 2.139753 2.133354 0.000000 5 H 2.121131 3.102324 2.493337 1.091624 0.000000 6 C 2.463092 2.766160 3.455251 1.459088 2.168530 7 H 3.395993 3.833075 4.289530 2.168452 2.406063 8 C 2.923226 2.708072 3.995887 2.463147 3.395904 9 H 2.707847 2.106661 3.732580 2.766454 3.833315 10 H 3.995778 3.732840 5.063084 3.455175 4.289251 11 C 3.106936 2.931282 3.834600 3.175820 3.974597 12 H 3.680647 3.191608 4.463334 3.882699 4.806587 13 H 3.677118 3.711674 4.443849 3.346990 3.969470 14 C 2.403498 2.411323 2.823867 2.854924 3.548152 15 H 2.497230 2.925386 2.663184 2.751525 3.119448 16 H 2.498390 2.225675 2.688506 3.381853 4.130808 6 7 8 9 10 6 C 0.000000 7 H 1.091673 0.000000 8 C 1.342214 2.121038 0.000000 9 H 2.139807 3.102400 1.083823 0.000000 10 H 2.133266 2.493356 1.079833 1.807261 0.000000 11 C 2.861288 3.560141 2.417329 2.413985 2.846842 12 H 3.384732 4.140497 2.508538 2.222503 2.712039 13 H 2.753212 3.129337 2.501508 2.919010 2.676865 14 C 3.184991 3.985631 3.124994 2.944383 3.857652 15 H 3.357527 3.980558 3.694101 3.725172 4.463834 16 H 3.894398 4.818874 3.702657 3.211929 4.490086 11 12 13 14 15 11 C 0.000000 12 H 1.081740 0.000000 13 H 1.082475 1.811726 0.000000 14 C 1.333874 2.128222 2.125966 0.000000 15 H 2.125975 3.098910 2.509897 1.082579 0.000000 16 H 2.128174 2.518146 3.098867 1.081904 1.811988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1979276 3.4692121 2.2603411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9994567161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000430 0.000023 -0.000017 Rot= 1.000000 -0.000007 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.920086460127E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.79D-04 Max=2.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.30D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.25D-06 Max=5.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=9.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.93D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 27 RMS=2.87D-08 Max=2.44D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.31D-09 Max=4.19D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013408879 0.005961148 -0.005731338 2 1 -0.000306853 0.000445398 0.000019791 3 1 -0.001783175 0.000615118 -0.000789134 4 6 -0.001441409 0.000952440 -0.000207103 5 1 -0.000023389 -0.000157426 0.000210970 6 6 -0.001440576 -0.000780360 -0.000164697 7 1 -0.000002524 0.000152010 0.000204492 8 6 -0.013515429 -0.004166162 -0.005444784 9 1 -0.000339277 -0.000398321 0.000031023 10 1 -0.001814232 -0.000381794 -0.000772415 11 6 0.015475190 -0.000545483 0.005736104 12 1 0.000714346 -0.000094228 0.000305209 13 1 0.000657255 -0.000084367 0.000174930 14 6 0.015805250 -0.001505758 0.005919829 15 1 0.000686364 -0.000011656 0.000188065 16 1 0.000737337 -0.000000559 0.000319056 ------------------------------------------------------------------- Cartesian Forces: Max 0.015805250 RMS 0.004687174 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 = 0.000000669 at pt 34 Maximum DWI gradient std dev = 0.002983554 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 1.39405 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411392 1.490590 -0.566352 2 1 0 0.044942 1.050455 -1.445143 3 1 0 -0.238687 2.553198 -0.482467 4 6 0 -1.184910 0.803519 0.287111 5 1 0 -1.712134 1.310384 1.097907 6 6 0 -1.278892 -0.654497 0.289792 7 1 0 -1.868318 -1.086281 1.101272 8 6 0 -0.598930 -1.438577 -0.559559 9 1 0 -0.086982 -1.064402 -1.438146 10 1 0 -0.563544 -2.514101 -0.470968 11 6 0 1.601049 -0.759804 0.291747 12 1 0 1.936177 -1.374943 -0.532347 13 1 0 1.261751 -1.329433 1.147257 14 6 0 1.681686 0.570370 0.291485 15 1 0 1.414966 1.177050 1.147324 16 1 0 2.090668 1.139940 -0.532190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083620 0.000000 3 H 1.079815 1.807049 0.000000 4 C 1.341192 2.138742 2.132830 0.000000 5 H 2.119944 3.101932 2.492632 1.091910 0.000000 6 C 2.467172 2.769368 3.459439 1.461044 2.168295 7 H 3.397626 3.835418 4.290656 2.168236 2.401751 8 C 2.935171 2.719211 4.008738 2.467228 3.397529 9 H 2.719053 2.118979 3.744778 2.769672 3.835660 10 H 4.008715 3.745041 5.077714 3.459391 4.290375 11 C 3.138554 2.952168 3.867818 3.194615 3.989079 12 H 3.704526 3.208196 4.490301 3.893377 4.814445 13 H 3.699782 3.723577 4.470138 3.357898 3.976815 14 C 2.442061 2.434192 2.866782 2.876065 3.565943 15 H 2.524000 2.934940 2.698994 2.763846 3.130331 16 H 2.526742 2.241983 2.725007 3.393205 4.140962 6 7 8 9 10 6 C 0.000000 7 H 1.091952 0.000000 8 C 1.341092 2.119863 0.000000 9 H 2.138795 3.101980 1.083519 0.000000 10 H 2.132747 2.492598 1.079747 1.806703 0.000000 11 C 2.881866 3.577488 2.454661 2.436136 2.888729 12 H 3.395824 4.150448 2.536051 2.238320 2.747736 13 H 2.765077 3.139836 2.527304 2.928076 2.711787 14 C 3.203954 4.000347 3.156161 2.965179 3.890547 15 H 3.368500 3.988075 3.716279 3.736924 4.489762 16 H 3.905073 4.826782 3.726049 3.228318 4.516703 11 12 13 14 15 11 C 0.000000 12 H 1.081590 0.000000 13 H 1.082357 1.810522 0.000000 14 C 1.332616 2.127841 2.125545 0.000000 15 H 2.125568 3.099294 2.511161 1.082432 0.000000 16 H 2.127822 2.519624 3.099266 1.081719 1.810722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1718891 3.4109014 2.2323404 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6488663223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000430 0.000024 -0.000036 Rot= 1.000000 -0.000006 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.894370363839E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=1.56D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.64D-04 Max=2.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.01D-05 Max=3.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.81D-06 Max=5.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.24D-06 Max=8.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.82D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.63D-08 Max=2.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012028334 0.005160848 -0.005067180 2 1 -0.000342135 0.000440538 -0.000031338 3 1 -0.001711477 0.000541938 -0.000732067 4 6 -0.001442880 0.000713585 -0.000218336 5 1 -0.000050586 -0.000135528 0.000164039 6 6 -0.001423264 -0.000540549 -0.000176158 7 1 -0.000031189 0.000135424 0.000160110 8 6 -0.012145674 -0.003564825 -0.004836090 9 1 -0.000374382 -0.000389584 -0.000019727 10 1 -0.001735424 -0.000318834 -0.000716793 11 6 0.014056880 -0.000600331 0.005153181 12 1 0.000756765 -0.000086250 0.000308189 13 1 0.000682123 -0.000075911 0.000193077 14 6 0.014307253 -0.001247649 0.005294372 15 1 0.000706660 -0.000020638 0.000204948 16 1 0.000775666 -0.000012234 0.000319774 ------------------------------------------------------------------- Cartesian Forces: Max 0.014307253 RMS 0.004220241 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 = 0.000000251 at pt 34 Maximum DWI gradient std dev = 0.002627952 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27223 NET REACTION COORDINATE UP TO THIS POINT = 1.66628 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427402 1.497304 -0.573039 2 1 0 0.039339 1.057458 -1.446096 3 1 0 -0.266220 2.562026 -0.494048 4 6 0 -1.186932 0.804414 0.286798 5 1 0 -1.713176 1.308325 1.100452 6 6 0 -1.280881 -0.655151 0.289536 7 1 0 -1.869048 -1.084182 1.103761 8 6 0 -0.615106 -1.443172 -0.565953 9 1 0 -0.093107 -1.070579 -1.438912 10 1 0 -0.591488 -2.519364 -0.482308 11 6 0 1.619873 -0.760542 0.298596 12 1 0 1.948768 -1.376373 -0.527313 13 1 0 1.272945 -1.330737 1.150530 14 6 0 1.700802 0.568645 0.298508 15 1 0 1.426538 1.176778 1.150766 16 1 0 2.103532 1.139739 -0.526977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083301 0.000000 3 H 1.079746 1.806512 0.000000 4 C 1.340261 2.137917 2.132282 0.000000 5 H 2.118844 3.101475 2.491561 1.092196 0.000000 6 C 2.470936 2.772802 3.463202 1.462589 2.167880 7 H 3.399128 3.838012 4.291489 2.167835 2.397581 8 C 2.946469 2.730586 4.021007 2.470994 3.399028 9 H 2.730478 2.132167 3.757466 2.773107 3.838251 10 H 4.021042 3.757724 5.091803 3.463175 4.291214 11 C 3.170008 2.974419 3.901934 3.213624 4.004048 12 H 3.729115 3.227014 4.518657 3.905282 4.823594 13 H 3.722860 3.737343 4.497473 3.369851 3.985483 14 C 2.480172 2.458260 2.910479 2.897366 3.584060 15 H 2.551731 2.946566 2.736741 2.777646 3.142872 16 H 2.556482 2.261072 2.764002 3.406145 4.152615 6 7 8 9 10 6 C 0.000000 7 H 1.092232 0.000000 8 C 1.340184 2.118771 0.000000 9 H 2.137971 3.101506 1.083220 0.000000 10 H 2.132204 2.491491 1.079697 1.806226 0.000000 11 C 2.902682 3.595220 2.491699 2.459544 2.931448 12 H 3.408524 4.161911 2.565036 2.256939 2.785921 13 H 2.778444 3.151999 2.554152 2.939215 2.748654 14 C 3.223071 4.015482 3.187182 2.987271 3.924291 15 H 3.380503 3.996879 3.738926 3.750515 4.516727 16 H 3.916960 4.835962 3.750192 3.246899 4.544686 11 12 13 14 15 11 C 0.000000 12 H 1.081456 0.000000 13 H 1.082254 1.809413 0.000000 14 C 1.331648 2.127572 2.125242 0.000000 15 H 2.125272 3.099557 2.512215 1.082308 0.000000 16 H 2.127573 2.520868 3.099542 1.081558 1.809562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1472475 3.3529857 2.2045423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2969682322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000422 0.000025 -0.000048 Rot= 1.000000 -0.000006 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871136406828E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.56D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=1.97D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.77D-05 Max=2.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.18D-06 Max=7.77D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.75D-07 Max=1.21D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.41D-08 Max=2.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.41D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010707019 0.004403057 -0.004436978 2 1 -0.000360133 0.000418445 -0.000067619 3 1 -0.001591849 0.000461593 -0.000658564 4 6 -0.001435543 0.000538220 -0.000235837 5 1 -0.000067290 -0.000115724 0.000127495 6 6 -0.001406025 -0.000365255 -0.000195318 7 1 -0.000049438 0.000119283 0.000125595 8 6 -0.010823963 -0.002993731 -0.004252521 9 1 -0.000391357 -0.000366061 -0.000056554 10 1 -0.001608926 -0.000254996 -0.000645030 11 6 0.012669704 -0.000608128 0.004586834 12 1 0.000765658 -0.000077630 0.000299431 13 1 0.000676237 -0.000067245 0.000198122 14 6 0.012853670 -0.001044838 0.004693757 15 1 0.000695929 -0.000026321 0.000208419 16 1 0.000780344 -0.000020669 0.000308767 ------------------------------------------------------------------- Cartesian Forces: Max 0.012853670 RMS 0.003769605 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002477130 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 1.93851 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443258 1.503655 -0.579567 2 1 0 0.032817 1.064778 -1.447679 3 1 0 -0.294428 2.570493 -0.505540 4 6 0 -1.189189 0.805163 0.286430 5 1 0 -1.714566 1.306367 1.102690 6 6 0 -1.283088 -0.655630 0.289228 7 1 0 -1.870119 -1.082126 1.105972 8 6 0 -0.631139 -1.447440 -0.572219 9 1 0 -0.100184 -1.076957 -1.440303 10 1 0 -0.620045 -2.524188 -0.493564 11 6 0 1.638766 -0.761381 0.305378 12 1 0 1.962763 -1.377778 -0.521889 13 1 0 1.285157 -1.332008 1.154158 14 6 0 1.719928 0.567030 0.305436 15 1 0 1.439082 1.176364 1.154554 16 1 0 2.117753 1.139353 -0.521393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082996 0.000000 3 H 1.079710 1.806071 0.000000 4 C 1.339497 2.137249 2.131714 0.000000 5 H 2.117814 3.100983 2.490224 1.092478 0.000000 6 C 2.474395 2.776375 3.466551 1.463811 2.167331 7 H 3.400476 3.840768 4.292017 2.167297 2.393555 8 C 2.957078 2.741989 4.032568 2.474453 3.400380 9 H 2.741920 2.145873 3.770332 2.776673 3.841000 10 H 4.032638 3.770576 5.105090 3.466540 4.291754 11 C 3.201303 2.997856 3.936523 3.232917 4.019468 12 H 3.754320 3.247746 4.547969 3.918343 4.833905 13 H 3.746225 3.752665 4.525396 3.382727 3.995249 14 C 2.517910 2.483448 2.954518 2.918909 3.602497 15 H 2.580212 2.960008 2.775710 2.792711 3.156752 16 H 2.587445 2.282657 2.804822 3.420544 4.165597 6 7 8 9 10 6 C 0.000000 7 H 1.092509 0.000000 8 C 1.339437 2.117747 0.000000 9 H 2.137301 3.101003 1.082932 0.000000 10 H 2.131643 2.490130 1.079675 1.805838 0.000000 11 C 2.923812 3.613323 2.528503 2.484137 2.974563 12 H 3.422712 4.174725 2.595326 2.278097 2.825943 13 H 2.793112 3.165522 2.581840 2.952194 2.786768 14 C 3.242417 4.031007 3.218057 3.010500 3.958473 15 H 3.393405 4.006738 3.761902 3.765644 4.544269 16 H 3.929985 4.846277 3.774981 3.267364 4.573603 11 12 13 14 15 11 C 0.000000 12 H 1.081337 0.000000 13 H 1.082165 1.808418 0.000000 14 C 1.330889 2.127372 2.125018 0.000000 15 H 2.125048 3.099732 2.513090 1.082203 0.000000 16 H 2.127385 2.521898 3.099727 1.081417 1.808525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1240944 3.2954936 2.1769707 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9452857119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000403 0.000024 -0.000052 Rot= 1.000000 -0.000006 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.850334525757E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.71D-03 Max=1.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.59D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.18D-06 Max=4.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.12D-06 Max=7.40D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 21 RMS=2.34D-08 Max=2.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.00D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009464195 0.003703987 -0.003852998 2 1 -0.000366370 0.000384071 -0.000092512 3 1 -0.001441820 0.000381523 -0.000577807 4 6 -0.001427836 0.000411486 -0.000254255 5 1 -0.000075487 -0.000097910 0.000100133 6 6 -0.001394202 -0.000238654 -0.000216440 7 1 -0.000059238 0.000103713 0.000099762 8 6 -0.009572625 -0.002467115 -0.003706809 9 1 -0.000395675 -0.000331827 -0.000082602 10 1 -0.001452713 -0.000195320 -0.000566050 11 6 0.011346727 -0.000588388 0.004050080 12 1 0.000750653 -0.000069004 0.000283076 13 1 0.000649427 -0.000058928 0.000193726 14 6 0.011477468 -0.000881811 0.004129968 15 1 0.000664485 -0.000029412 0.000202360 16 1 0.000761401 -0.000026411 0.000290366 ------------------------------------------------------------------- Cartesian Forces: Max 0.011477468 RMS 0.003344406 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 = 0.000000173 at pt 15 Maximum DWI gradient std dev = 0.002463901 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 2.21075 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458979 1.509623 -0.585940 2 1 0 0.025389 1.072237 -1.449849 3 1 0 -0.322844 2.578471 -0.516776 4 6 0 -1.191727 0.805802 0.285993 5 1 0 -1.716230 1.304511 1.104707 6 6 0 -1.285564 -0.655964 0.288853 7 1 0 -1.871459 -1.080127 1.107987 8 6 0 -0.647040 -1.451357 -0.578360 9 1 0 -0.108189 -1.083364 -1.442286 10 1 0 -0.648743 -2.528506 -0.504569 11 6 0 1.657768 -0.762300 0.312096 12 1 0 1.978027 -1.379158 -0.516146 13 1 0 1.298217 -1.333251 1.158060 14 6 0 1.739113 0.565496 0.312277 15 1 0 1.452421 1.175831 1.158605 16 1 0 2.133192 1.138797 -0.515510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082709 0.000000 3 H 1.079700 1.805722 0.000000 4 C 1.338862 2.136705 2.131139 0.000000 5 H 2.116847 3.100475 2.488716 1.092752 0.000000 6 C 2.477554 2.779993 3.469501 1.464777 2.166691 7 H 3.401661 3.843596 4.292249 2.166665 2.389687 8 C 2.966956 2.753213 4.043317 2.477611 3.401572 9 H 2.753174 2.159749 3.783078 2.780279 3.843815 10 H 4.043405 3.783300 5.117380 3.469500 4.292007 11 C 3.232448 3.022356 3.971222 3.252575 4.035320 12 H 3.780070 3.270158 4.577864 3.932533 4.845285 13 H 3.769776 3.769304 4.553514 3.396450 4.005937 14 C 2.555343 2.509726 2.998510 2.940792 3.621255 15 H 2.609272 2.975094 2.815291 2.808895 3.171721 16 H 2.619509 2.306568 2.846890 3.436333 4.179787 6 7 8 9 10 6 C 0.000000 7 H 1.092780 0.000000 8 C 1.338814 2.116785 0.000000 9 H 2.136756 3.100488 1.082658 0.000000 10 H 2.131074 2.488609 1.079675 1.805532 0.000000 11 C 2.945344 3.631790 2.565122 2.509889 3.017685 12 H 3.438323 4.188767 2.626797 2.301636 2.867238 13 H 2.808944 3.180162 2.610197 2.966854 2.825531 14 C 3.262083 4.046907 3.248793 3.034758 3.992736 15 H 3.407125 4.017473 3.785089 3.782076 4.571996 16 H 3.944117 4.857633 3.800334 3.289484 4.603085 11 12 13 14 15 11 C 0.000000 12 H 1.081233 0.000000 13 H 1.082090 1.807544 0.000000 14 C 1.330285 2.127215 2.124848 0.000000 15 H 2.124875 3.099842 2.513816 1.082115 0.000000 16 H 2.127235 2.522731 3.099845 1.081297 1.807618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1024965 3.2384142 2.1496302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5948086014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000375 0.000023 -0.000051 Rot= 1.000000 -0.000005 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831860482639E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.55D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.67D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.44D-05 Max=2.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.69D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=7.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.65D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 21 RMS=2.28D-08 Max=1.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.65D-09 Max=2.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008308660 0.003069294 -0.003320051 2 1 -0.000364706 0.000341664 -0.000109004 3 1 -0.001275454 0.000306658 -0.000496049 4 6 -0.001422252 0.000320688 -0.000269811 5 1 -0.000077456 -0.000081795 0.000080032 6 6 -0.001388004 -0.000147757 -0.000235326 7 1 -0.000062860 0.000088757 0.000080749 8 6 -0.008402902 -0.001990223 -0.003204804 9 1 -0.000391250 -0.000290550 -0.000100549 10 1 -0.001281099 -0.000142823 -0.000485971 11 6 0.010104966 -0.000553141 0.003549526 12 1 0.000719245 -0.000060804 0.000262221 13 1 0.000609299 -0.000051263 0.000182902 14 6 0.010194320 -0.000748233 0.003608444 15 1 0.000620232 -0.000030543 0.000189928 16 1 0.000726580 -0.000029931 0.000267763 ------------------------------------------------------------------- Cartesian Forces: Max 0.010194320 RMS 0.002949120 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 = 0.000000254 at pt 67 Maximum DWI gradient std dev = 0.002525840 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 2.48299 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474576 1.515185 -0.592162 2 1 0 0.017031 1.079661 -1.452582 3 1 0 -0.351042 2.585859 -0.527618 4 6 0 -1.194603 0.806361 0.285479 5 1 0 -1.718112 1.302767 1.106578 6 6 0 -1.288370 -0.656175 0.288402 7 1 0 -1.873012 -1.078202 1.109878 8 6 0 -0.662808 -1.454897 -0.584373 9 1 0 -0.117130 -1.089624 -1.444841 10 1 0 -0.677150 -2.532273 -0.515188 11 6 0 1.676919 -0.763281 0.318751 12 1 0 1.994464 -1.380518 -0.510139 13 1 0 1.311994 -1.334470 1.162167 14 6 0 1.758400 0.564020 0.319033 15 1 0 1.466422 1.175201 1.162846 16 1 0 2.149754 1.138086 -0.509383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082442 0.000000 3 H 1.079708 1.805455 0.000000 4 C 1.338329 2.136259 2.130572 0.000000 5 H 2.115944 3.099967 2.487127 1.093016 0.000000 6 C 2.480415 2.783563 3.472069 1.465542 2.165997 7 H 3.402679 3.846406 4.292218 2.165976 2.386005 8 C 2.976051 2.764046 4.053163 2.480471 3.402601 9 H 2.764030 2.173444 3.795417 2.783831 3.846610 10 H 4.053256 3.795611 5.128526 3.472075 4.291999 11 C 3.263449 3.047832 4.005710 3.272694 4.051599 12 H 3.806309 3.294074 4.608021 3.947860 4.857675 13 H 3.793421 3.787066 4.581490 3.410978 4.017418 14 C 2.592523 2.537099 3.042105 2.963121 3.640345 15 H 2.638771 2.991709 2.854961 2.826105 3.187584 16 H 2.652577 2.332712 2.889700 3.453488 4.195097 6 7 8 9 10 6 C 0.000000 7 H 1.093040 0.000000 8 C 1.338290 2.115888 0.000000 9 H 2.136308 3.099974 1.082401 0.000000 10 H 2.130514 2.487016 1.079690 1.805301 0.000000 11 C 2.967378 3.650626 2.601593 2.536802 3.060461 12 H 3.455334 4.203953 2.659348 2.327470 2.909309 13 H 2.825852 3.195727 2.639080 2.983091 2.864427 14 C 3.282167 4.063187 3.279393 3.059968 4.026768 15 H 3.421618 4.028952 3.808386 3.799618 4.599571 16 H 3.959360 4.869969 3.826185 3.313086 4.632813 11 12 13 14 15 11 C 0.000000 12 H 1.081145 0.000000 13 H 1.082025 1.806791 0.000000 14 C 1.329799 2.127082 2.124716 0.000000 15 H 2.124740 3.099904 2.514418 1.082041 0.000000 16 H 2.127105 2.523387 3.099913 1.081196 1.806840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0825165 3.1817200 2.1225187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2462221067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000336 0.000021 -0.000045 Rot= 1.000000 -0.000005 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.815575473687E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.65D-03 Max=1.59D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.32D-05 Max=2.41D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-06 Max=3.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.04D-06 Max=6.90D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.21D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.44D-09 Max=2.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007243882 0.002499816 -0.002839166 2 1 -0.000357336 0.000294742 -0.000119175 3 1 -0.001103932 0.000239998 -0.000417575 4 6 -0.001417632 0.000255841 -0.000279923 5 1 -0.000075408 -0.000067102 0.000065243 6 6 -0.001384713 -0.000082704 -0.000249020 7 1 -0.000062490 0.000074481 0.000066684 8 6 -0.007320294 -0.001564205 -0.002748733 9 1 -0.000380441 -0.000245423 -0.000112222 10 1 -0.001105391 -0.000098990 -0.000409029 11 6 0.008952330 -0.000509798 0.003088138 12 1 0.000676989 -0.000053262 0.000239056 13 1 0.000561420 -0.000044363 0.000167976 14 6 0.009010363 -0.000637136 0.003131027 15 1 0.000568872 -0.000030256 0.000173546 16 1 0.000681543 -0.000031639 0.000243172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010363 RMS 0.002585683 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 = 0.000000308 at pt 67 Maximum DWI gradient std dev = 0.002611127 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 2.75523 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490048 1.520309 -0.598233 2 1 0 0.007707 1.086873 -1.455862 3 1 0 -0.378631 2.592581 -0.537961 4 6 0 -1.197882 0.806866 0.284880 5 1 0 -1.720171 1.301152 1.108361 6 6 0 -1.291570 -0.656282 0.287867 7 1 0 -1.874743 -1.076377 1.111702 8 6 0 -0.678431 -1.458026 -0.590257 9 1 0 -0.127023 -1.095557 -1.447957 10 1 0 -0.704871 -2.535463 -0.525314 11 6 0 1.696255 -0.764316 0.325340 12 1 0 2.012000 -1.381864 -0.503909 13 1 0 1.326383 -1.335673 1.166415 14 6 0 1.777833 0.562584 0.325707 15 1 0 1.480982 1.174490 1.167213 16 1 0 2.167367 1.137234 -0.503053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082199 0.000000 3 H 1.079728 1.805257 0.000000 4 C 1.337879 2.135891 2.130028 0.000000 5 H 2.115112 3.099471 2.485537 1.093264 0.000000 6 C 2.482974 2.786988 3.474271 1.466147 2.165284 7 H 3.403534 3.849111 4.291969 2.165267 2.382551 8 C 2.984297 2.774269 4.062023 2.483028 3.403467 9 H 2.774270 2.186600 3.807067 2.787234 3.849298 10 H 4.062112 3.807231 5.138426 3.474282 4.291776 11 C 3.294301 3.074211 4.039702 3.293368 4.068322 12 H 3.832981 3.319347 4.638155 3.964349 4.871046 13 H 3.817072 3.805782 4.609029 3.426294 4.029605 14 C 2.629484 2.565582 3.084987 2.986003 3.659790 15 H 2.668585 3.009773 2.894263 2.844287 3.204199 16 H 2.686571 2.361041 2.932807 3.472014 4.211470 6 7 8 9 10 6 C 0.000000 7 H 1.093286 0.000000 8 C 1.337847 2.115061 0.000000 9 H 2.135935 3.099475 1.082166 0.000000 10 H 2.129977 2.485428 1.079716 1.805133 0.000000 11 C 2.990012 3.669847 2.637932 2.564887 3.102576 12 H 3.473752 4.220224 2.692893 2.355550 2.951717 13 H 2.843783 3.212077 2.668360 3.000831 2.903004 14 C 3.302772 4.079865 3.309847 3.086064 4.060289 15 H 3.436862 4.041086 3.831697 3.818102 4.626699 16 H 3.975739 4.883254 3.852473 3.338028 4.662504 11 12 13 14 15 11 C 0.000000 12 H 1.081071 0.000000 13 H 1.081971 1.806152 0.000000 14 C 1.329405 2.126964 2.124612 0.000000 15 H 2.124631 3.099931 2.514920 1.081980 0.000000 16 H 2.126987 2.523885 3.099943 1.081112 1.806184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0642222 3.1253841 2.0956347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9000753973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000289 0.000018 -0.000036 Rot= 1.000000 -0.000005 -0.000067 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.801318953666E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.55D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.62D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.23D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.23D-05 Max=2.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.72D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.57D-07 Max=9.24D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.37D-09 Max=2.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006270653 0.001994919 -0.002409566 2 1 -0.000345289 0.000246211 -0.000124210 3 1 -0.000936027 0.000183015 -0.000345342 4 6 -0.001410885 0.000209250 -0.000282914 5 1 -0.000071245 -0.000053669 0.000054038 6 6 -0.001380219 -0.000036220 -0.000255620 7 1 -0.000060006 0.000061018 0.000055912 8 6 -0.006327427 -0.001188930 -0.002338892 9 1 -0.000364485 -0.000199202 -0.000118666 10 1 -0.000934371 -0.000064146 -0.000338157 11 6 0.007891550 -0.000462958 0.002666858 12 1 0.000627984 -0.000046472 0.000215085 13 1 0.000509765 -0.000038227 0.000150713 14 6 0.007926503 -0.000543678 0.002697661 15 1 0.000514412 -0.000028997 0.000155019 16 1 0.000630392 -0.000031915 0.000218080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007926503 RMS 0.002254646 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 = 0.000000336 at pt 67 Maximum DWI gradient std dev = 0.002681678 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27223 NET REACTION COORDINATE UP TO THIS POINT = 3.02746 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505382 1.524958 -0.604150 2 1 0 -0.002611 1.093695 -1.459670 3 1 0 -0.405261 2.598580 -0.547730 4 6 0 -1.201627 0.807336 0.284196 5 1 0 -1.722396 1.299693 1.110097 6 6 0 -1.295233 -0.656295 0.287248 7 1 0 -1.876643 -1.074682 1.113496 8 6 0 -0.693888 -1.460706 -0.596006 9 1 0 -0.137873 -1.100981 -1.451617 10 1 0 -0.731556 -2.538063 -0.534874 11 6 0 1.715806 -0.765396 0.331857 12 1 0 2.030575 -1.383201 -0.497493 13 1 0 1.341302 -1.336865 1.170744 14 6 0 1.797445 0.561177 0.332293 15 1 0 1.496018 1.173712 1.171646 16 1 0 2.185975 1.136254 -0.496553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081980 0.000000 3 H 1.079755 1.805115 0.000000 4 C 1.337497 2.135582 2.129520 0.000000 5 H 2.114359 3.099000 2.484018 1.093494 0.000000 6 C 2.485219 2.790172 3.476125 1.466624 2.164587 7 H 3.404231 3.851629 4.291560 2.164573 2.379382 8 C 2.991619 2.783657 4.069820 2.485270 3.404177 9 H 2.783670 2.198856 3.817756 2.790393 3.851796 10 H 4.069900 3.817889 5.147012 3.476138 4.291394 11 C 3.324982 3.101411 4.072951 3.314691 4.085522 12 H 3.860031 3.345840 4.668019 3.982037 4.885393 13 H 3.840641 3.825285 4.635878 3.442391 4.042446 14 C 2.666235 2.595170 3.126877 3.009541 3.679628 15 H 2.698598 3.029211 2.932809 2.863406 3.221468 16 H 2.721410 2.391509 2.975823 3.491935 4.228878 6 7 8 9 10 6 C 0.000000 7 H 1.093514 0.000000 8 C 1.337471 2.114313 0.000000 9 H 2.135621 3.099003 1.081954 0.000000 10 H 2.129476 2.483915 1.079747 1.805015 0.000000 11 C 3.013345 3.689486 2.674137 2.594132 3.143748 12 H 3.493596 4.237550 2.727346 2.385827 2.994073 13 H 2.862701 3.229116 2.697914 3.019996 2.940875 14 C 3.323991 4.096979 3.340133 3.112967 4.093057 15 H 3.452849 4.053825 3.854924 3.837361 4.653125 16 H 3.993292 4.897485 3.879137 3.364170 4.691914 11 12 13 14 15 11 C 0.000000 12 H 1.081011 0.000000 13 H 1.081925 1.805619 0.000000 14 C 1.329083 2.126852 2.124531 0.000000 15 H 2.124545 3.099932 2.515340 1.081928 0.000000 16 H 2.126875 2.524242 3.099947 1.081044 1.805639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0476885 3.0693937 2.0689827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5568946874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000233 0.000015 -0.000026 Rot= 1.000000 -0.000005 -0.000069 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.788917604808E-01 A.U. after 12 cycles NFock= 11 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=1.55D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.16D-05 Max=2.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.95D-07 Max=6.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.53D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.10D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.29D-09 Max=2.20D-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 -0.005388498 0.001553744 -0.002029421 2 1 -0.000328946 0.000198540 -0.000124716 3 1 -0.000778467 0.000136046 -0.000281280 4 6 -0.001398061 0.000175235 -0.000278087 5 1 -0.000066496 -0.000041466 0.000045017 6 6 -0.001369986 -0.000003135 -0.000254275 7 1 -0.000056902 0.000048582 0.000047093 8 6 -0.005425441 -0.000864120 -0.001974393 9 1 -0.000344020 -0.000154299 -0.000120399 10 1 -0.000774679 -0.000037754 -0.000275295 11 6 0.006922409 -0.000415518 0.002285491 12 1 0.000575312 -0.000040434 0.000191353 13 1 0.000457151 -0.000032799 0.000132433 14 6 0.006940838 -0.000464383 0.002307307 15 1 0.000459635 -0.000027129 0.000135682 16 1 0.000576151 -0.000031110 0.000193491 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940838 RMS 0.001955749 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 = 0.000000347 at pt 45 Maximum DWI gradient std dev = 0.002714634 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27223 NET REACTION COORDINATE UP TO THIS POINT = 3.29969 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520557 1.529091 -0.609907 2 1 0 -0.013918 1.099951 -1.463969 3 1 0 -0.430644 2.603819 -0.556889 4 6 0 -1.205904 0.807788 0.283430 5 1 0 -1.724805 1.298422 1.111803 6 6 0 -1.299421 -0.656223 0.286546 7 1 0 -1.878735 -1.073147 1.115274 8 6 0 -0.709146 -1.462899 -0.601611 9 1 0 -0.149651 -1.105723 -1.455784 10 1 0 -0.756917 -2.540074 -0.543831 11 6 0 1.735593 -0.766518 0.338290 12 1 0 2.050138 -1.384537 -0.490924 13 1 0 1.356673 -1.338051 1.175097 14 6 0 1.817261 0.559789 0.338782 15 1 0 1.511458 1.172878 1.176089 16 1 0 2.205528 1.135158 -0.489914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081788 0.000000 3 H 1.079785 1.805014 0.000000 4 C 1.337173 2.135320 2.129059 0.000000 5 H 2.113695 3.098568 2.482629 1.093701 0.000000 6 C 2.487138 2.793021 3.477647 1.466998 2.163940 7 H 3.404782 3.853880 4.291057 2.163927 2.376561 8 C 2.997939 2.791989 4.076489 2.487184 3.404738 9 H 2.792010 2.209862 3.827228 2.793217 3.854027 10 H 4.076559 3.827333 5.154247 3.477661 4.290918 11 C 3.355459 3.129318 4.105252 3.336743 4.103249 12 H 3.887397 3.373400 4.697405 4.000965 4.900734 13 H 3.864031 3.845393 4.661825 3.459262 4.055922 14 C 2.702767 2.625815 3.167549 3.033825 3.699915 15 H 2.728691 3.049918 2.970280 2.883434 3.239336 16 H 2.757013 2.424039 3.018420 3.513276 4.247314 6 7 8 9 10 6 C 0.000000 7 H 1.093718 0.000000 8 C 1.337152 2.113655 0.000000 9 H 2.135354 3.098569 1.081767 0.000000 10 H 2.129021 2.482535 1.079780 1.804935 0.000000 11 C 3.037458 3.709594 2.710186 2.624482 3.183746 12 H 3.514889 4.255923 2.762615 2.418215 3.036054 13 H 2.882577 3.246786 2.727616 3.040480 2.977723 14 C 3.345911 4.114584 3.370214 3.140564 4.124869 15 H 3.469574 4.067153 3.877966 3.857209 4.678639 16 H 4.012058 4.912682 3.906111 3.391360 4.720838 11 12 13 14 15 11 C 0.000000 12 H 1.080963 0.000000 13 H 1.081885 1.805181 0.000000 14 C 1.328819 2.126745 2.124467 0.000000 15 H 2.124476 3.099916 2.515696 1.081886 0.000000 16 H 2.126765 2.524481 3.099932 1.080990 1.805194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0329916 3.0137607 2.0425746 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2172447276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000170 0.000011 -0.000016 Rot= 1.000000 -0.000005 -0.000070 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.778192225313E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.15D-04 Max=1.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.78D-06 Max=3.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.80D-07 Max=6.36D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.50D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.06D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.14D-09 Max=2.11D-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 -0.004596214 0.001175615 -0.001696187 2 1 -0.000308511 0.000153844 -0.000121045 3 1 -0.000636084 0.000098568 -0.000226418 4 6 -0.001375299 0.000149698 -0.000265764 5 1 -0.000062263 -0.000030575 0.000037160 6 6 -0.001349873 0.000020146 -0.000245242 7 1 -0.000054240 0.000037429 0.000039261 8 6 -0.004614517 -0.000589650 -0.001653475 9 1 -0.000319529 -0.000112802 -0.000117740 10 1 -0.000630997 -0.000018698 -0.000221478 11 6 0.006043021 -0.000369329 0.001943208 12 1 0.000521365 -0.000035098 0.000168593 13 1 0.000405549 -0.000028002 0.000114103 14 6 0.006050038 -0.000396674 0.001958438 15 1 0.000406437 -0.000024929 0.000116492 16 1 0.000521117 -0.000029543 0.000170094 ------------------------------------------------------------------- Cartesian Forces: Max 0.006050038 RMS 0.001688202 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 = 0.000000347 at pt 45 Maximum DWI gradient std dev = 0.002703238 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27223 NET REACTION COORDINATE UP TO THIS POINT = 3.57192 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535540 1.532673 -0.615493 2 1 0 -0.026160 1.105481 -1.468691 3 1 0 -0.454564 2.608284 -0.565437 4 6 0 -1.210768 0.808236 0.282590 5 1 0 -1.727451 1.297370 1.113467 6 6 0 -1.304192 -0.656073 0.285770 7 1 0 -1.881077 -1.071799 1.117023 8 6 0 -0.724165 -1.464574 -0.607060 9 1 0 -0.162278 -1.109630 -1.460389 10 1 0 -0.780739 -2.541506 -0.552187 11 6 0 1.755625 -0.767675 0.344621 12 1 0 2.070636 -1.385879 -0.484232 13 1 0 1.372424 -1.339233 1.179417 14 6 0 1.837296 0.558412 0.345158 15 1 0 1.527232 1.172000 1.180485 16 1 0 2.225981 1.133958 -0.483166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081623 0.000000 3 H 1.079815 1.804942 0.000000 4 C 1.336898 2.135096 2.128654 0.000000 5 H 2.113131 3.098185 2.481422 1.093879 0.000000 6 C 2.488717 2.795455 3.478857 1.467290 2.163371 7 H 3.405196 3.855798 4.290527 2.163360 2.374148 8 C 3.003188 2.799071 4.081983 2.488759 3.405162 9 H 2.799096 2.219304 3.835265 2.795624 3.855924 10 H 4.082042 3.835346 5.160126 3.478872 4.290413 11 C 3.385684 3.157779 4.136453 3.359588 4.121572 12 H 3.915013 3.401850 4.726158 4.021165 4.917106 13 H 3.887142 3.865894 4.686715 3.476896 4.070043 14 C 2.739049 2.657405 3.206834 3.058925 3.720723 15 H 2.758741 3.071739 3.006439 2.904339 3.257786 16 H 2.793293 2.458498 3.060348 3.536060 4.266798 6 7 8 9 10 6 C 0.000000 7 H 1.093895 0.000000 8 C 1.336880 2.113097 0.000000 9 H 2.135123 3.098185 1.081606 0.000000 10 H 2.128622 2.481339 1.079812 1.804880 0.000000 11 C 3.062417 3.730241 2.746037 2.655813 3.222403 12 H 3.537652 4.275360 2.798606 2.452571 3.077407 13 H 2.903375 3.265071 2.757335 3.062124 3.013308 14 C 3.368597 4.132755 3.400040 3.168700 4.155578 15 H 3.487023 4.081082 3.900721 3.877434 4.703085 16 H 4.032071 4.928884 3.933329 3.419420 4.749123 11 12 13 14 15 11 C 0.000000 12 H 1.080927 0.000000 13 H 1.081853 1.804828 0.000000 14 C 1.328600 2.126641 2.124417 0.000000 15 H 2.124422 3.099889 2.516000 1.081850 0.000000 16 H 2.126658 2.524621 3.099905 1.080949 1.804835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0201965 2.9585273 2.0164287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8817363560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000103 0.000007 -0.000007 Rot= 1.000000 -0.000005 -0.000070 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.768963542268E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.12D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.06D-05 Max=2.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.66D-07 Max=6.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.47D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.05D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.02D-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 -0.003891892 0.000859734 -0.001406694 2 1 -0.000284341 0.000113882 -0.000113596 3 1 -0.000511862 0.000069521 -0.000180908 4 6 -0.001339645 0.000129764 -0.000247304 5 1 -0.000059196 -0.000021132 0.000029845 6 6 -0.001316814 0.000036119 -0.000229847 7 1 -0.000052632 0.000027804 0.000031839 8 6 -0.003893882 -0.000365270 -0.001373607 9 1 -0.000291628 -0.000076421 -0.000111088 10 1 -0.000506122 -0.000005580 -0.000176866 11 6 0.005250543 -0.000325585 0.001638761 12 1 0.000468028 -0.000030391 0.000147336 13 1 0.000356280 -0.000023758 0.000096405 14 6 0.005250036 -0.000338590 0.001649239 15 1 0.000356048 -0.000022603 0.000098113 16 1 0.000467079 -0.000027495 0.000148372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005250543 RMS 0.001450776 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 = 0.000000337 at pt 45 Maximum DWI gradient std dev = 0.002655067 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 3.84414 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550296 1.535683 -0.620892 2 1 0 -0.039218 1.110157 -1.473732 3 1 0 -0.476899 2.611982 -0.573410 4 6 0 -1.216261 0.808691 0.281684 5 1 0 -1.730422 1.296568 1.115056 6 6 0 -1.309588 -0.655851 0.284927 7 1 0 -1.883764 -1.070658 1.118704 8 6 0 -0.738902 -1.465711 -0.612334 9 1 0 -0.175618 -1.112590 -1.465328 10 1 0 -0.802902 -2.542382 -0.559977 11 6 0 1.775900 -0.768866 0.350827 12 1 0 2.092023 -1.387234 -0.477445 13 1 0 1.388478 -1.340411 1.183645 14 6 0 1.857551 0.557040 0.351401 15 1 0 1.543267 1.171084 1.184775 16 1 0 2.247291 1.132667 -0.476334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081484 0.000000 3 H 1.079843 1.804888 0.000000 4 C 1.336664 2.134900 2.128310 0.000000 5 H 2.112674 3.097861 2.480434 1.094027 0.000000 6 C 2.489950 2.797411 3.479777 1.467516 2.162905 7 H 3.405487 3.857334 4.290030 2.162895 2.372191 8 C 3.007326 2.804757 4.086287 2.489988 3.405462 9 H 2.804783 2.226945 3.841709 2.797554 3.857440 10 H 4.086335 3.841771 5.164681 3.479791 4.289938 11 C 3.415607 3.186596 4.166467 3.383266 4.140574 12 H 3.942826 3.430997 4.754188 4.042661 4.934567 13 H 3.909874 3.886548 4.710445 3.495259 4.084838 14 C 2.775036 2.689755 3.244645 3.084884 3.742142 15 H 2.788615 3.094451 3.041130 2.926072 3.276835 16 H 2.830161 2.494681 3.101453 3.560301 4.287376 6 7 8 9 10 6 C 0.000000 7 H 1.094041 0.000000 8 C 1.336650 2.112644 0.000000 9 H 2.134922 3.097860 1.081472 0.000000 10 H 2.128284 2.480363 1.079841 1.804841 0.000000 11 C 3.088260 3.751513 2.781636 2.687934 3.259623 12 H 3.561895 4.295905 2.835224 2.488682 3.117976 13 H 2.925043 3.283984 2.786931 3.084697 3.047474 14 C 3.392093 4.151577 3.429560 3.197178 4.185098 15 H 3.505168 4.095646 3.923084 3.897792 4.726362 16 H 4.053357 4.946150 3.960734 3.448156 4.776678 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081825 1.804547 0.000000 14 C 1.328418 2.126539 2.124378 0.000000 15 H 2.124381 3.099855 2.516262 1.081821 0.000000 16 H 2.126554 2.524680 3.099872 1.080920 1.804552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0093396 2.9037668 1.9905647 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5509807740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000035 0.000003 -0.000001 Rot= 1.000000 -0.000005 -0.000068 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.761057340814E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.55D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.44D-07 Max=1.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.08D-08 Max=1.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.81D-09 Max=1.93D-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 -0.003272661 0.000604549 -0.001157179 2 1 -0.000257122 0.000079958 -0.000103010 3 1 -0.000406991 0.000047604 -0.000144099 4 6 -0.001289659 0.000113511 -0.000224927 5 1 -0.000057502 -0.000013269 0.000022821 6 6 -0.001269346 0.000046528 -0.000210299 7 1 -0.000052255 0.000019882 0.000024615 8 6 -0.003261496 -0.000190026 -0.001131546 9 1 -0.000261212 -0.000046370 -0.000101103 10 1 -0.000401063 0.000003003 -0.000140817 11 6 0.004541442 -0.000285043 0.001370555 12 1 0.000416783 -0.000026235 0.000127955 13 1 0.000310160 -0.000019987 0.000079764 14 6 0.004536308 -0.000288597 0.001377666 15 1 0.000309193 -0.000020300 0.000080946 16 1 0.000415423 -0.000025208 0.000128657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004541442 RMS 0.001241837 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 = 0.000000322 at pt 45 Maximum DWI gradient std dev = 0.002587457 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 4.11636 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564787 1.538121 -0.626083 2 1 0 -0.052912 1.113909 -1.478957 3 1 0 -0.497622 2.614948 -0.580861 4 6 0 -1.222409 0.809161 0.280723 5 1 0 -1.733838 1.296034 1.116511 6 6 0 -1.315636 -0.655561 0.284026 7 1 0 -1.886918 -1.069728 1.120255 8 6 0 -0.753317 -1.466315 -0.617410 9 1 0 -0.189479 -1.114555 -1.470462 10 1 0 -0.823386 -2.542738 -0.567252 11 6 0 1.796406 -0.770084 0.356883 12 1 0 2.114262 -1.388610 -0.470588 13 1 0 1.404745 -1.341586 1.187718 14 6 0 1.878019 0.555672 0.357486 15 1 0 1.559480 1.170141 1.188898 16 1 0 2.269425 1.131294 -0.469440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.079868 1.804844 0.000000 4 C 1.336467 2.134728 2.128030 0.000000 5 H 2.112326 3.097601 2.479685 1.094142 0.000000 6 C 2.490846 2.798858 3.480432 1.467690 2.162556 7 H 3.405672 3.858464 4.289613 2.162547 2.370712 8 C 3.010357 2.808983 4.089428 2.490879 3.405653 9 H 2.809007 2.232661 3.846497 2.798977 3.858550 10 H 4.089467 3.846544 5.167982 3.480446 4.289539 11 C 3.445180 3.215543 4.195280 3.407794 4.160349 12 H 3.970797 3.460643 4.781482 4.065468 4.953187 13 H 3.932129 3.907093 4.732973 3.514298 4.100343 14 C 2.810679 2.722617 3.280973 3.111720 3.764275 15 H 2.818169 3.117758 3.074277 2.948557 3.296518 16 H 2.867543 2.532326 3.141686 3.586003 4.309118 6 7 8 9 10 6 C 0.000000 7 H 1.094155 0.000000 8 C 1.336455 2.112300 0.000000 9 H 2.134744 3.097600 1.081363 0.000000 10 H 2.128008 2.479625 1.079867 1.804808 0.000000 11 C 3.115000 3.773513 2.816926 2.720587 3.295396 12 H 3.587617 4.317628 2.872386 2.526277 3.157709 13 H 2.947501 3.303560 2.816252 3.107895 3.080138 14 C 3.416418 4.171150 3.458725 3.225771 4.213415 15 H 3.523957 4.110886 3.944956 3.918021 4.748429 16 H 4.075932 4.964556 3.988288 3.477369 4.803494 11 12 13 14 15 11 C 0.000000 12 H 1.080886 0.000000 13 H 1.081803 1.804329 0.000000 14 C 1.328266 2.126440 2.124349 0.000000 15 H 2.124348 3.099820 2.516489 1.081797 0.000000 16 H 2.126452 2.524677 3.099835 1.080901 1.804332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0004096 2.8495777 1.9649968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2255027152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000032 -0.000002 0.000003 Rot= 1.000000 -0.000005 -0.000064 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754308839594E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.45D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.41D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.08D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.85D-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 -0.002734398 0.000407055 -0.000943430 2 1 -0.000227883 0.000052810 -0.000090214 3 1 -0.000321032 0.000031524 -0.000114729 4 6 -0.001225718 0.000099703 -0.000201288 5 1 -0.000057016 -0.000007052 0.000016128 6 6 -0.001207844 0.000052660 -0.000189244 7 1 -0.000052922 0.000013720 0.000017661 8 6 -0.002713697 -0.000061618 -0.000923503 9 1 -0.000229442 -0.000023252 -0.000088744 10 1 -0.000315232 0.000008237 -0.000112082 11 6 0.003911546 -0.000248145 0.001136616 12 1 0.000368744 -0.000022555 0.000110704 13 1 0.000267618 -0.000016612 0.000064391 14 6 0.003903886 -0.000245471 0.001141391 15 1 0.000266209 -0.000018124 0.000065179 16 1 0.000367181 -0.000022880 0.000111165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911546 RMS 0.001059370 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 = 0.000000301 at pt 45 Maximum DWI gradient std dev = 0.002520130 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 4.38858 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578979 1.540017 -0.631036 2 1 0 -0.067014 1.116736 -1.484206 3 1 0 -0.516797 2.617247 -0.587838 4 6 0 -1.229220 0.809652 0.279707 5 1 0 -1.737838 1.295769 1.117757 6 6 0 -1.322345 -0.655209 0.283069 7 1 0 -1.890684 -1.068994 1.121597 8 6 0 -0.767376 -1.466419 -0.622259 9 1 0 -0.203628 -1.115552 -1.475629 10 1 0 -0.842260 -2.542628 -0.574063 11 6 0 1.817125 -0.771328 0.362761 12 1 0 2.137332 -1.390012 -0.463675 13 1 0 1.421121 -1.342753 1.191564 14 6 0 1.898683 0.554303 0.363386 15 1 0 1.575769 1.169177 1.192785 16 1 0 2.292369 1.129850 -0.462496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081283 0.000000 3 H 1.079888 1.804803 0.000000 4 C 1.336301 2.134576 2.127811 0.000000 5 H 2.112082 3.097406 2.479174 1.094226 0.000000 6 C 2.491425 2.799805 3.480856 1.467823 2.162327 7 H 3.405765 3.859197 4.289301 2.162319 2.369701 8 C 3.012346 2.811788 4.091492 2.491455 3.405751 9 H 2.811809 2.236481 3.849680 2.799903 3.859265 10 H 4.091522 3.849716 5.170148 3.480869 4.289244 11 C 3.474373 3.244388 4.222946 3.433164 4.180990 12 H 3.998928 3.490618 4.808112 4.089598 4.973057 13 H 3.953813 3.927261 4.754303 3.533926 4.116584 14 C 2.845930 2.755702 3.315887 3.139424 3.787234 15 H 2.847242 3.141300 3.105858 2.971689 3.316873 16 H 2.905389 2.571138 3.181112 3.613168 4.332124 6 7 8 9 10 6 C 0.000000 7 H 1.094238 0.000000 8 C 1.336290 2.112061 0.000000 9 H 2.134587 3.097404 1.081277 0.000000 10 H 2.127794 2.479124 1.079887 1.804777 0.000000 11 C 3.142628 3.796352 2.851852 2.753473 3.329786 12 H 3.614821 4.340628 2.910037 2.565049 3.196667 13 H 2.970637 3.323837 2.845130 3.131350 3.111275 14 C 3.441569 4.191573 3.487504 3.254244 4.240585 15 H 3.543309 4.126836 3.966243 3.937852 4.769289 16 H 4.099813 4.984195 4.015990 3.506889 4.829642 11 12 13 14 15 11 C 0.000000 12 H 1.080879 0.000000 13 H 1.081786 1.804164 0.000000 14 C 1.328138 2.126345 2.124327 0.000000 15 H 2.124324 3.099784 2.516686 1.081779 0.000000 16 H 2.126355 2.524627 3.099799 1.080890 1.804167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933316 2.7960741 1.9397262 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9056421690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000095 -0.000006 0.000005 Rot= 1.000000 -0.000004 -0.000058 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748566001786E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.36D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.07D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.61D-09 Max=1.77D-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 -0.002271557 0.000262253 -0.000761066 2 1 -0.000197865 0.000032526 -0.000076305 3 1 -0.000252283 0.000020131 -0.000091260 4 6 -0.001149915 0.000087614 -0.000178874 5 1 -0.000057328 -0.000002448 0.000009962 6 6 -0.001134401 0.000055514 -0.000169151 7 1 -0.000054216 0.000009240 0.000011204 8 6 -0.002245005 0.000024109 -0.000745458 9 1 -0.000197590 -0.000007001 -0.000075138 10 1 -0.000246827 0.000011009 -0.000089133 11 6 0.003356036 -0.000215110 0.000934571 12 1 0.000324663 -0.000019264 0.000095733 13 1 0.000228792 -0.000013554 0.000050315 14 6 0.003347272 -0.000208192 0.000937762 15 1 0.000227169 -0.000016157 0.000050819 16 1 0.000323055 -0.000020671 0.000096018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003356036 RMS 0.000901060 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 = 0.000000276 at pt 45 Maximum DWI gradient std dev = 0.002468243 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 4.66080 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592842 1.541436 -0.635717 2 1 0 -0.081264 1.118718 -1.489312 3 1 0 -0.534556 2.618972 -0.594367 4 6 0 -1.236690 0.810170 0.278632 5 1 0 -1.742569 1.295760 1.118714 6 6 0 -1.329713 -0.654800 0.282048 7 1 0 -1.895211 -1.068424 1.122643 8 6 0 -0.781053 -1.466091 -0.626842 9 1 0 -0.217815 -1.115692 -1.480657 10 1 0 -0.859667 -2.542128 -0.580436 11 6 0 1.838036 -0.772594 0.368431 12 1 0 2.161246 -1.391451 -0.456705 13 1 0 1.437474 -1.343906 1.195102 14 6 0 1.919527 0.552933 0.369073 15 1 0 1.592012 1.168202 1.196354 16 1 0 2.316140 1.128339 -0.455502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.079903 1.804760 0.000000 4 C 1.336161 2.134440 2.127648 0.000000 5 H 2.111933 3.097270 2.478878 1.094281 0.000000 6 C 2.491732 2.800305 3.481086 1.467924 2.162208 7 H 3.405784 3.859573 4.289102 2.162202 2.369110 8 C 3.013424 2.813326 4.092622 2.491757 3.405775 9 H 2.813343 2.238595 3.851434 2.800383 3.859625 10 H 4.092646 3.851463 5.171349 3.481098 4.289057 11 C 3.503173 3.272917 4.249575 3.459356 4.202589 12 H 4.027266 3.520806 4.834231 4.115072 4.994279 13 H 3.974831 3.946792 4.774464 3.554028 4.133564 14 C 2.880753 2.788705 3.349516 3.167973 3.811129 15 H 2.875652 3.164665 3.135874 2.995322 3.337923 16 H 2.943688 2.610823 3.219897 3.641810 4.356525 6 7 8 9 10 6 C 0.000000 7 H 1.094291 0.000000 8 C 1.336152 2.111915 0.000000 9 H 2.134448 3.097267 1.081211 0.000000 10 H 2.127635 2.478837 1.079902 1.804742 0.000000 11 C 3.171115 3.820142 2.886371 2.786281 3.362916 12 H 3.643515 4.365035 2.948159 2.604698 3.235009 13 H 2.994305 3.344836 2.873373 3.154640 3.140881 14 C 3.467529 4.212944 3.515884 3.282383 4.266719 15 H 3.563113 4.143507 3.986852 3.957023 4.788974 16 H 4.125022 5.005175 4.043888 3.536600 4.855274 11 12 13 14 15 11 C 0.000000 12 H 1.080878 0.000000 13 H 1.081773 1.804044 0.000000 14 C 1.328030 2.126256 2.124311 0.000000 15 H 2.124306 3.099751 2.516858 1.081766 0.000000 16 H 2.126263 2.524546 3.099765 1.080887 1.804046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9879635 2.7433736 1.9147371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.5914891887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000152 -0.000009 0.000005 Rot= 1.000000 -0.000003 -0.000048 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.743691488304E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.29D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=1.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.05D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001877347 0.000162997 -0.000605962 2 1 -0.000168309 0.000018557 -0.000062357 3 1 -0.000198262 0.000012462 -0.000072200 4 6 -0.001065599 0.000076801 -0.000159374 5 1 -0.000057943 0.000000689 0.000004541 6 6 -0.001052341 0.000055953 -0.000151736 7 1 -0.000055656 0.000006241 0.000005490 8 6 -0.001848299 0.000073319 -0.000593573 9 1 -0.000166864 0.000003063 -0.000061376 10 1 -0.000193293 0.000011962 -0.000070505 11 6 0.002869396 -0.000185960 0.000761676 12 1 0.000284967 -0.000016282 0.000083120 13 1 0.000193658 -0.000010723 0.000037424 14 6 0.002860567 -0.000175902 0.000763826 15 1 0.000191948 -0.000014462 0.000037720 16 1 0.000283378 -0.000018717 0.000083284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869396 RMS 0.000764433 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 = 0.000000249 at pt 45 Maximum DWI gradient std dev = 0.002447297 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 4.93302 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606350 1.542472 -0.640081 2 1 0 -0.095398 1.120005 -1.494110 3 1 0 -0.551067 2.620241 -0.600434 4 6 0 -1.244804 0.810715 0.277480 5 1 0 -1.748177 1.295974 1.119299 6 6 0 -1.337727 -0.654338 0.280945 7 1 0 -1.900646 -1.067969 1.123306 8 6 0 -0.794333 -1.465426 -0.631113 9 1 0 -0.231787 -1.115156 -1.485375 10 1 0 -0.875788 -2.541333 -0.586355 11 6 0 1.859117 -0.773879 0.373862 12 1 0 2.186057 -1.392933 -0.449660 13 1 0 1.453642 -1.345037 1.198232 14 6 0 1.940532 0.551561 0.374518 15 1 0 1.608049 1.167227 1.199509 16 1 0 2.340795 1.126763 -0.448438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081165 0.000000 3 H 1.079914 1.804716 0.000000 4 C 1.336043 2.134322 2.127531 0.000000 5 H 2.111858 3.097184 2.478757 1.094312 0.000000 6 C 2.491822 2.800446 3.481168 1.468001 2.162180 7 H 3.405750 3.859666 4.289002 2.162175 2.368858 8 C 3.013780 2.813846 4.093018 2.491844 3.405744 9 H 2.813860 2.239335 3.852045 2.800507 3.859704 10 H 4.093037 3.852068 5.171797 3.481179 4.288968 11 C 3.531585 3.300946 4.275312 3.486338 4.225227 12 H 4.055910 3.551165 4.860057 4.141933 5.016977 13 H 3.995081 3.965434 4.793484 3.574446 4.151243 14 C 2.915120 2.821331 3.382016 3.197334 3.836069 15 H 2.903181 3.187404 3.164305 3.019273 3.359652 16 H 2.982483 2.651134 3.258288 3.671970 4.382479 6 7 8 9 10 6 C 0.000000 7 H 1.094321 0.000000 8 C 1.336036 2.111844 0.000000 9 H 2.134325 3.097182 1.081162 0.000000 10 H 2.127521 2.478725 1.079914 1.804704 0.000000 11 C 3.200427 3.844993 2.920447 2.818707 3.394940 12 H 3.673740 4.391010 2.986789 2.644964 3.272981 13 H 3.018314 3.366545 2.900757 3.177304 3.168931 14 C 3.494271 4.235352 3.543871 3.310002 4.291961 15 H 3.583218 4.160871 4.006680 3.975282 4.807513 16 H 4.151607 5.027628 4.072081 3.566457 4.880610 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081766 1.803961 0.000000 14 C 1.327938 2.126172 2.124300 0.000000 15 H 2.124293 3.099722 2.517005 1.081758 0.000000 16 H 2.126177 2.524443 3.099735 1.080890 1.803963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9841078 2.6915885 1.8899977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.2828962578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000202 -0.000013 0.000006 Rot= 1.000000 -0.000003 -0.000036 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.739563183689E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.96D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.23D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.02D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.52D-09 Max=1.63D-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 -0.001544144 0.000100379 -0.000474532 2 1 -0.000140290 0.000009861 -0.000049210 3 1 -0.000156228 0.000007648 -0.000056407 4 6 -0.000976686 0.000067056 -0.000143408 5 1 -0.000058432 0.000002599 0.000000018 6 6 -0.000965579 0.000054686 -0.000137613 7 1 -0.000056826 0.000004431 0.000000684 8 6 -0.001515306 0.000093863 -0.000464502 9 1 -0.000138216 0.000008117 -0.000048338 10 1 -0.000151844 0.000011579 -0.000055066 11 6 0.002445655 -0.000160635 0.000614926 12 1 0.000249768 -0.000013488 0.000072922 13 1 0.000162097 -0.000008016 0.000025478 14 6 0.002437441 -0.000147826 0.000616420 15 1 0.000160372 -0.000013117 0.000025629 16 1 0.000248219 -0.000017137 0.000072999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445655 RMS 0.000647022 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 = 0.000000222 at pt 45 Maximum DWI gradient std dev = 0.002502191 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 5.20524 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619480 1.543234 -0.644076 2 1 0 -0.109157 1.120790 -1.498447 3 1 0 -0.566504 2.621183 -0.605987 4 6 0 -1.253546 0.811290 0.276229 5 1 0 -1.754799 1.296370 1.119434 6 6 0 -1.346372 -0.653828 0.279737 7 1 0 -1.907129 -1.067570 1.123501 8 6 0 -0.807203 -1.464536 -0.635019 9 1 0 -0.245305 -1.114168 -1.489623 10 1 0 -0.890811 -2.540347 -0.591769 11 6 0 1.880347 -0.775180 0.379023 12 1 0 2.211872 -1.394472 -0.442498 13 1 0 1.469418 -1.346133 1.200828 14 6 0 1.961679 0.550186 0.379690 15 1 0 1.623678 1.166264 1.202125 16 1 0 2.366444 1.125121 -0.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081128 0.000000 3 H 1.079922 1.804669 0.000000 4 C 1.335943 2.134219 2.127451 0.000000 5 H 2.111838 3.097138 2.478760 1.094327 0.000000 6 C 2.491763 2.800341 3.481149 1.468059 2.162215 7 H 3.405682 3.859564 4.288975 2.162211 2.368846 8 C 3.013636 2.813661 4.092906 2.491782 3.405678 9 H 2.813671 2.239118 3.851861 2.800388 3.859591 10 H 4.092920 3.851879 5.171728 3.481159 4.288949 11 C 3.559623 3.328322 4.300304 3.514078 4.248978 12 H 4.085010 3.581724 4.885856 4.170261 5.041303 13 H 4.014425 3.982926 4.811357 3.594982 4.169535 14 C 2.949004 2.853306 3.413546 3.227468 3.862152 15 H 2.929560 3.209031 3.191074 3.043305 3.381992 16 H 3.021869 2.691889 3.296592 3.703728 4.410184 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335937 2.111826 0.000000 9 H 2.134220 3.097135 1.081127 0.000000 10 H 2.127443 2.478735 1.079922 1.804663 0.000000 11 C 3.230527 3.871010 2.954051 2.850465 3.426014 12 H 3.705574 4.418754 3.026019 2.685658 3.310885 13 H 3.042428 3.388900 2.927004 3.198845 3.195345 14 C 3.521767 4.258880 3.571476 3.336942 4.316460 15 H 3.603433 4.178850 4.025592 3.992365 4.824902 16 H 4.179652 5.051711 4.100719 3.596486 4.905917 11 12 13 14 15 11 C 0.000000 12 H 1.080892 0.000000 13 H 1.081764 1.803911 0.000000 14 C 1.327859 2.126096 2.124291 0.000000 15 H 2.124284 3.099698 2.517129 1.081756 0.000000 16 H 2.126099 2.524330 3.099710 1.080899 1.803914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815423 2.6408212 1.8654696 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.9795883314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000245 -0.000015 0.000009 Rot= 1.000000 -0.000002 -0.000021 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.736073531343E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.97D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=2.00D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.48D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001264121 0.000064597 -0.000363844 2 1 -0.000114583 0.000005094 -0.000037389 3 1 -0.000123574 0.000004910 -0.000043155 4 6 -0.000887027 0.000058250 -0.000130554 5 1 -0.000058502 0.000003582 -0.000003586 6 6 -0.000877945 0.000052338 -0.000126382 7 1 -0.000057468 0.000003482 -0.000003186 8 6 -0.001237343 0.000094441 -0.000355539 9 1 -0.000112264 0.000009579 -0.000036558 10 1 -0.000119821 0.000010311 -0.000042102 11 6 0.002078709 -0.000139041 0.000491221 12 1 0.000218889 -0.000010723 0.000065229 13 1 0.000133954 -0.000005299 0.000014123 14 6 0.002071443 -0.000123221 0.000492317 15 1 0.000132256 -0.000012240 0.000014167 16 1 0.000217396 -0.000016060 0.000065239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078709 RMS 0.000546515 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 = 0.000000195 at pt 45 Maximum DWI gradient std dev = 0.002763623 at pt 72 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 5.47746 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632203 1.543832 -0.647649 2 1 0 -0.122298 1.121272 -1.502179 3 1 0 -0.581016 2.621922 -0.610950 4 6 0 -1.262902 0.811896 0.274853 5 1 0 -1.762563 1.296904 1.119048 6 6 0 -1.355637 -0.653271 0.278395 7 1 0 -1.914794 -1.067168 1.123150 8 6 0 -0.819646 -1.463530 -0.638502 9 1 0 -0.258142 -1.112954 -1.493249 10 1 0 -0.904901 -2.539272 -0.596603 11 6 0 1.901702 -0.776496 0.383878 12 1 0 2.238856 -1.396080 -0.435147 13 1 0 1.484535 -1.347180 1.202728 14 6 0 1.982946 0.548808 0.384555 15 1 0 1.638637 1.165329 1.204042 16 1 0 2.393255 1.123406 -0.433892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081102 0.000000 3 H 1.079928 1.804622 0.000000 4 C 1.335859 2.134134 2.127394 0.000000 5 H 2.111849 3.097119 2.478834 1.094331 0.000000 6 C 2.491621 2.800102 3.481072 1.468104 2.162284 7 H 3.405597 3.859360 4.288992 2.162280 2.368972 8 C 3.013211 2.813082 4.092508 2.491637 3.405594 9 H 2.813089 2.238370 3.851233 2.800138 3.859377 10 H 4.092518 3.851249 5.171367 3.481082 4.288973 11 C 3.587289 3.354894 4.324675 3.542541 4.273910 12 H 4.114756 3.612571 4.911917 4.200186 5.067449 13 H 4.032669 3.998961 4.828012 3.615380 4.188297 14 C 2.982369 2.884360 3.444232 3.258340 3.889469 15 H 2.954444 3.229004 3.216010 3.067122 3.404806 16 H 3.062001 2.732993 3.335145 3.737224 4.439882 6 7 8 9 10 6 C 0.000000 7 H 1.094339 0.000000 8 C 1.335854 2.111840 0.000000 9 H 2.134133 3.097117 1.081102 0.000000 10 H 2.127389 2.478814 1.079928 1.804620 0.000000 11 C 3.261376 3.898289 2.987142 2.881274 3.456262 12 H 3.739156 4.448514 3.065997 2.726672 3.349054 13 H 3.066346 3.411770 2.951765 3.218707 3.219950 14 C 3.549987 4.283606 3.598704 3.363046 4.340342 15 H 3.623508 4.197316 4.043393 4.007958 4.841072 16 H 4.209291 5.077626 4.129993 3.626769 4.931483 11 12 13 14 15 11 C 0.000000 12 H 1.080907 0.000000 13 H 1.081769 1.803892 0.000000 14 C 1.327792 2.126027 2.124286 0.000000 15 H 2.124278 3.099681 2.517231 1.081761 0.000000 16 H 2.126029 2.524213 3.099692 1.080912 1.803894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800625 2.5911665 1.8411213 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6813564242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000283 -0.000018 0.000013 Rot= 1.000000 -0.000001 -0.000004 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.733128143336E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.98D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.13D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.97D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001029767 0.000046208 -0.000271461 2 1 -0.000091650 0.000002880 -0.000027084 3 1 -0.000098079 0.000003521 -0.000032080 4 6 -0.000799893 0.000050394 -0.000119828 5 1 -0.000058015 0.000003942 -0.000006355 6 6 -0.000792725 0.000049314 -0.000117091 7 1 -0.000057466 0.000003077 -0.000006205 8 6 -0.001006013 0.000083481 -0.000264390 9 1 -0.000089315 0.000008871 -0.000026245 10 1 -0.000094957 0.000008587 -0.000031262 11 6 0.001762436 -0.000121137 0.000387513 12 1 0.000191974 -0.000007757 0.000060247 13 1 0.000109160 -0.000002373 0.000002843 14 6 0.001756353 -0.000101331 0.000388387 15 1 0.000107466 -0.000012007 0.000002809 16 1 0.000190493 -0.000015668 0.000060201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762436 RMS 0.000460821 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 = 0.000000169 at pt 45 Maximum DWI gradient std dev = 0.003537933 at pt 72 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27221 NET REACTION COORDINATE UP TO THIS POINT = 5.74967 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644482 1.544353 -0.650741 2 1 0 -0.134587 1.121615 -1.505166 3 1 0 -0.594712 2.622556 -0.615245 4 6 0 -1.272861 0.812534 0.273330 5 1 0 -1.771594 1.297541 1.118077 6 6 0 -1.365517 -0.652672 0.276897 7 1 0 -1.923772 -1.066714 1.122176 8 6 0 -0.831632 -1.462502 -0.641502 9 1 0 -0.270075 -1.111706 -1.496103 10 1 0 -0.918179 -2.538193 -0.600781 11 6 0 1.923150 -0.777822 0.388386 12 1 0 2.267241 -1.397776 -0.427495 13 1 0 1.498651 -1.348154 1.203721 14 6 0 2.004304 0.547429 0.389071 15 1 0 1.652588 1.164443 1.205051 16 1 0 2.421466 1.121607 -0.426225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081084 0.000000 3 H 1.079935 1.804577 0.000000 4 C 1.335787 2.134068 2.127353 0.000000 5 H 2.111874 3.097118 2.478936 1.094332 0.000000 6 C 2.491450 2.799827 3.480974 1.468138 2.162363 7 H 3.405509 3.859131 4.289027 2.162360 2.369151 8 C 3.012688 2.812374 4.092007 2.491464 3.405508 9 H 2.812378 2.237445 3.850457 2.799853 3.859140 10 H 4.092015 3.850470 5.170896 3.480983 4.289013 11 C 3.614557 3.380485 4.348503 3.571689 4.300083 12 H 4.145370 3.643828 4.938532 4.231897 5.095656 13 H 4.049525 4.013140 4.843279 3.635310 4.207319 14 C 3.015151 2.914220 3.474146 3.289907 3.918101 15 H 2.977386 3.246706 3.238816 3.090339 3.427871 16 H 3.103088 2.774440 3.374301 3.772659 4.471864 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335782 2.111866 0.000000 9 H 2.134065 3.097115 1.081085 0.000000 10 H 2.127349 2.478920 1.079934 1.804579 0.000000 11 C 3.292935 3.926922 3.019649 2.910844 3.485758 12 H 3.774689 4.480589 3.106928 2.767983 3.387843 13 H 3.089685 3.434943 2.974583 3.236255 3.242451 14 C 3.578899 4.309603 3.625526 3.388128 4.363688 15 H 3.643122 4.216074 4.059797 4.021656 4.855861 16 H 4.240718 5.105623 4.160122 3.657420 4.957604 11 12 13 14 15 11 C 0.000000 12 H 1.080927 0.000000 13 H 1.081781 1.803902 0.000000 14 C 1.327734 2.125968 2.124283 0.000000 15 H 2.124274 3.099673 2.517309 1.081773 0.000000 16 H 2.125969 2.524100 3.099683 1.080931 1.803904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9795256 2.5427195 1.8169437 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3882813606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000315 -0.000020 0.000020 Rot= 1.000000 0.000001 0.000017 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.730644171269E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.99D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.09D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=1.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.61D-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 -0.000834311 0.000037319 -0.000195151 2 1 -0.000071698 0.000002053 -0.000018235 3 1 -0.000077979 0.000002873 -0.000022989 4 6 -0.000717724 0.000043555 -0.000110220 5 1 -0.000056938 0.000003930 -0.000008465 6 6 -0.000712366 0.000045852 -0.000108779 7 1 -0.000056813 0.000002965 -0.000008565 8 6 -0.000813789 0.000067968 -0.000188946 9 1 -0.000069442 0.000007165 -0.000017333 10 1 -0.000075453 0.000006794 -0.000022369 11 6 0.001491080 -0.000107046 0.000300935 12 1 0.000168450 -0.000004241 0.000058407 13 1 0.000087764 0.000001056 -0.000009102 14 6 0.001486336 -0.000081291 0.000301702 15 1 0.000085995 -0.000012716 -0.000009201 16 1 0.000166889 -0.000016236 0.000058310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491080 RMS 0.000388098 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 = 0.000000145 at pt 45 Maximum DWI gradient std dev = 0.005599582 at pt 13 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27220 NET REACTION COORDINATE UP TO THIS POINT = 6.02187 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656263 1.544857 -0.653292 2 1 0 -0.145796 1.121923 -1.507265 3 1 0 -0.607646 2.623152 -0.618810 4 6 0 -1.283419 0.813205 0.271652 5 1 0 -1.782006 1.298258 1.116458 6 6 0 -1.376010 -0.652032 0.275229 7 1 0 -1.934195 -1.066171 1.120507 8 6 0 -0.843111 -1.461516 -0.643959 9 1 0 -0.280873 -1.110556 -1.498031 10 1 0 -0.930712 -2.537165 -0.604241 11 6 0 1.944643 -0.779157 0.392494 12 1 0 2.297333 -1.399580 -0.419383 13 1 0 1.511323 -1.349029 1.203530 14 6 0 2.025706 0.546050 0.393188 15 1 0 1.665092 1.163631 1.204875 16 1 0 2.451383 1.119708 -0.418097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081073 0.000000 3 H 1.079941 1.804535 0.000000 4 C 1.335725 2.134019 2.127322 0.000000 5 H 2.111901 3.097127 2.479036 1.094332 0.000000 6 C 2.491286 2.799576 3.480879 1.468164 2.162435 7 H 3.405428 3.858926 4.289062 2.162433 2.369325 8 C 3.012188 2.811708 4.091526 2.491299 3.405428 9 H 2.811711 2.236581 3.849725 2.799595 3.858929 10 H 4.091532 3.849736 5.170441 3.480887 4.289053 11 C 3.641348 3.404868 4.371798 3.601473 4.327549 12 H 4.177098 3.675642 4.965989 4.265646 5.126221 13 H 4.064578 4.024930 4.856869 3.654345 4.226313 14 C 3.047243 2.942578 3.503289 3.322115 3.948114 15 H 2.997800 3.261404 3.259043 3.112462 3.450858 16 H 3.145398 2.816314 3.414423 3.810307 4.506475 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335722 2.111895 0.000000 9 H 2.134015 3.097125 1.081075 0.000000 10 H 2.127319 2.479024 1.079941 1.804540 0.000000 11 C 3.325154 3.956989 3.051462 2.938848 3.514504 12 H 3.812449 4.515335 3.149073 2.809655 3.427615 13 H 3.111951 3.458106 2.994867 3.250733 3.262398 14 C 3.608460 4.336942 3.651863 3.411943 4.386512 15 H 3.661854 4.234855 4.074391 4.032915 4.868982 16 H 4.274190 5.136016 4.191351 3.688571 4.984570 11 12 13 14 15 11 C 0.000000 12 H 1.080953 0.000000 13 H 1.081804 1.803944 0.000000 14 C 1.327684 2.125919 2.124281 0.000000 15 H 2.124273 3.099676 2.517361 1.081796 0.000000 16 H 2.125919 2.523994 3.099686 1.080957 1.803946 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9798799 2.4955887 1.7929614 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.1009303262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000343 -0.000021 0.000027 Rot= 1.000000 0.000002 0.000042 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.728548729281E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.00D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.05D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.93D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000671910 0.000032356 -0.000132647 2 1 -0.000054743 0.000001817 -0.000010606 3 1 -0.000061969 0.000002525 -0.000015712 4 6 -0.000642043 0.000037860 -0.000101143 5 1 -0.000055299 0.000003717 -0.000010163 6 6 -0.000638432 0.000042006 -0.000100910 7 1 -0.000055551 0.000002991 -0.000010538 8 6 -0.000654305 0.000052714 -0.000127018 9 1 -0.000052581 0.000005249 -0.000009575 10 1 -0.000059969 0.000005205 -0.000015262 11 6 0.001259353 -0.000097185 0.000228875 12 1 0.000147510 0.000000378 0.000060524 13 1 0.000070052 0.000005458 -0.000022824 14 6 0.001256121 -0.000062016 0.000229610 15 1 0.000068058 -0.000014864 -0.000022985 16 1 0.000145708 -0.000018213 0.000060374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259353 RMS 0.000326744 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 = 0.000000123 at pt 45 Maximum DWI gradient std dev = 0.009796366 at pt 13 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27219 NET REACTION COORDINATE UP TO THIS POINT = 6.29406 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667470 1.545366 -0.655242 2 1 0 -0.155693 1.122237 -1.508327 3 1 0 -0.619820 2.623739 -0.621595 4 6 0 -1.294570 0.813908 0.269819 5 1 0 -1.793906 1.299048 1.114135 6 6 0 -1.387118 -0.651351 0.273389 7 1 0 -1.946193 -1.065516 1.118068 8 6 0 -0.854010 -1.460604 -0.645806 9 1 0 -0.290290 -1.109572 -1.498866 10 1 0 -0.942510 -2.536218 -0.606941 11 6 0 1.966107 -0.780494 0.396141 12 1 0 2.329508 -1.401518 -0.410585 13 1 0 1.521992 -1.349769 1.201789 14 6 0 2.047080 0.544676 0.396843 15 1 0 1.675591 1.162926 1.203149 16 1 0 2.483386 1.117688 -0.409282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081068 0.000000 3 H 1.079949 1.804498 0.000000 4 C 1.335672 2.133989 2.127297 0.000000 5 H 2.111924 3.097145 2.479121 1.094334 0.000000 6 C 2.491147 2.799381 3.480798 1.468183 2.162495 7 H 3.405358 3.858770 4.289090 2.162493 2.369466 8 C 3.011768 2.811167 4.091123 2.491158 3.405360 9 H 2.811168 2.235884 3.849130 2.799393 3.858767 10 H 4.091126 3.849139 5.170058 3.480805 4.289085 11 C 3.667528 3.427743 4.394497 3.631816 4.356341 12 H 4.210209 3.708181 4.994572 4.301744 5.159493 13 H 4.077268 4.033630 4.868352 3.671933 4.244890 14 C 3.078481 2.969084 3.531582 3.354884 3.979542 15 H 3.014932 3.272210 3.276061 3.132854 3.473307 16 H 3.189247 2.858786 3.455886 3.850508 4.544108 6 7 8 9 10 6 C 0.000000 7 H 1.094340 0.000000 8 C 1.335670 2.111920 0.000000 9 H 2.133984 3.097144 1.081072 0.000000 10 H 2.127295 2.479113 1.079948 1.804505 0.000000 11 C 3.357956 3.988547 3.082412 2.964906 3.542428 12 H 3.852776 4.553163 3.192743 2.851829 3.468746 13 H 3.132513 3.480821 3.011856 3.261227 3.279167 14 C 3.638604 4.365674 3.677579 3.434173 4.408757 15 H 3.679163 4.253294 4.086615 4.041017 4.880015 16 H 4.310028 5.169172 4.223949 3.720370 5.012670 11 12 13 14 15 11 C 0.000000 12 H 1.080989 0.000000 13 H 1.081842 1.804026 0.000000 14 C 1.327642 2.125883 2.124283 0.000000 15 H 2.124274 3.099696 2.517385 1.081834 0.000000 16 H 2.125883 2.523901 3.099705 1.080992 1.804027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9811714 2.4499146 1.7692403 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8204980502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000369 -0.000023 0.000034 Rot= 1.000000 0.000004 0.000071 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726777412482E-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=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.00D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.02D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.91D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537677 0.000028122 -0.000081571 2 1 -0.000040699 0.000001763 -0.000003875 3 1 -0.000049109 0.000002223 -0.000010012 4 6 -0.000573592 0.000033465 -0.000092565 5 1 -0.000053138 0.000003371 -0.000011736 6 6 -0.000571711 0.000037686 -0.000093524 7 1 -0.000053716 0.000003102 -0.000012455 8 6 -0.000522400 0.000040312 -0.000076263 9 1 -0.000038617 0.000003504 -0.000002613 10 1 -0.000047557 0.000003963 -0.000009717 11 6 0.001062521 -0.000092445 0.000169011 12 1 0.000127992 0.000006971 0.000067989 13 1 0.000056713 0.000011571 -0.000039992 14 6 0.001061059 -0.000042026 0.000169757 15 1 0.000054243 -0.000019263 -0.000040218 16 1 0.000125689 -0.000022320 0.000067783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062521 RMS 0.000275417 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 = 0.000000122 at pt 37 Maximum DWI gradient std dev = 0.017815341 at pt 13 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27216 NET REACTION COORDINATE UP TO THIS POINT = 6.56622 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678007 1.545881 -0.656522 2 1 0 -0.164046 1.122551 -1.508196 3 1 0 -0.631182 2.624320 -0.623565 4 6 0 -1.306292 0.814644 0.267844 5 1 0 -1.807375 1.299912 1.111057 6 6 0 -1.398829 -0.650631 0.271384 7 1 0 -1.959880 -1.064742 1.114784 8 6 0 -0.864226 -1.459779 -0.646973 9 1 0 -0.298063 -1.108778 -1.498431 10 1 0 -0.953532 -2.535361 -0.608849 11 6 0 1.987433 -0.781826 0.399248 12 1 0 2.364199 -1.403617 -0.400793 13 1 0 1.529972 -1.350328 1.198026 14 6 0 2.068317 0.543313 0.399960 15 1 0 1.683403 1.162367 1.199402 16 1 0 2.517910 1.115522 -0.399473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 H 1.079957 1.804466 0.000000 4 C 1.335628 2.133975 2.127278 0.000000 5 H 2.111944 3.097172 2.479193 1.094339 0.000000 6 C 2.491036 2.799243 3.480735 1.468198 2.162540 7 H 3.405301 3.858664 4.289111 2.162539 2.369570 8 C 3.011438 2.810762 4.090809 2.491046 3.405304 9 H 2.810762 2.235371 3.848685 2.799251 3.858658 10 H 4.090810 3.848692 5.169761 3.480742 4.289108 11 C 3.692890 3.448747 4.416459 3.662595 4.386442 12 H 4.244992 3.741643 5.024561 4.340537 5.195844 13 H 4.086875 4.038374 4.877151 3.687375 4.262537 14 C 3.108632 2.993329 3.558860 3.388076 4.012367 15 H 3.027837 3.278070 3.289045 3.150712 3.494603 16 H 3.234991 2.902103 3.499066 3.893630 4.585170 6 7 8 9 10 6 C 0.000000 7 H 1.094345 0.000000 8 C 1.335627 2.111942 0.000000 9 H 2.133970 3.097171 1.081075 0.000000 10 H 2.127277 2.479187 1.079957 1.804476 0.000000 11 C 3.391213 4.021605 3.112259 2.988574 3.569372 12 H 3.896048 4.594505 3.238285 2.894716 3.511620 13 H 3.150574 3.502508 3.024597 3.266640 3.291944 14 C 3.669214 4.395815 3.702466 3.454424 4.430294 15 H 3.694365 4.270911 4.095749 4.045072 4.888393 16 H 4.348584 5.205490 4.258201 3.752988 5.042191 11 12 13 14 15 11 C 0.000000 12 H 1.081038 0.000000 13 H 1.081901 1.804161 0.000000 14 C 1.327606 2.125862 2.124288 0.000000 15 H 2.124280 3.099739 2.517375 1.081893 0.000000 16 H 2.125862 2.523824 3.099748 1.081041 1.804161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9835290 2.4058937 1.7458916 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.5489047137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000392 -0.000024 0.000040 Rot= 1.000000 0.000006 0.000105 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.725272846824E-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=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.01D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.98D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.89D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.35D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427617 0.000023198 -0.000039553 2 1 -0.000029423 0.000001778 0.000002333 3 1 -0.000038752 0.000001858 -0.000005598 4 6 -0.000512526 0.000030528 -0.000084877 5 1 -0.000050492 0.000002892 -0.000013501 6 6 -0.000512440 0.000032706 -0.000087108 7 1 -0.000051316 0.000003321 -0.000014694 8 6 -0.000413978 0.000031720 -0.000034302 9 1 -0.000027433 0.000002010 0.000003987 10 1 -0.000037572 0.000003097 -0.000005457 11 6 0.000896411 -0.000094364 0.000119322 12 1 0.000108183 0.000016851 0.000082969 13 1 0.000049074 0.000020511 -0.000063011 14 6 0.000897176 -0.000019270 0.000120105 15 1 0.000045732 -0.000027179 -0.000063312 16 1 0.000104973 -0.000029657 0.000082699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897176 RMS 0.000233117 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 = 0.000000122 at pt 45 Maximum DWI gradient std dev = 0.032715695 at pt 18 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27213 NET REACTION COORDINATE UP TO THIS POINT = 6.83835 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687752 1.546388 -0.657064 2 1 0 -0.170626 1.122833 -1.506721 3 1 0 -0.641641 2.624884 -0.624681 4 6 0 -1.318535 0.815408 0.265750 5 1 0 -1.822443 1.300855 1.107186 6 6 0 -1.411104 -0.649876 0.269227 7 1 0 -1.975333 -1.063846 1.110585 8 6 0 -0.873633 -1.459041 -0.647387 9 1 0 -0.303921 -1.108173 -1.496546 10 1 0 -0.963700 -2.534593 -0.609937 11 6 0 2.008454 -0.783142 0.401731 12 1 0 2.401836 -1.405906 -0.389605 13 1 0 1.534477 -1.350655 1.191653 14 6 0 2.089254 0.541971 0.402453 15 1 0 1.687742 1.162000 1.193047 16 1 0 2.555385 1.113185 -0.388265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081080 0.000000 3 H 1.079966 1.804440 0.000000 4 C 1.335592 2.133977 2.127265 0.000000 5 H 2.111964 3.097208 2.479256 1.094347 0.000000 6 C 2.490949 2.799155 3.480689 1.468209 2.162574 7 H 3.405257 3.858604 4.289127 2.162573 2.369641 8 C 3.011188 2.810471 4.090572 2.490959 3.405260 9 H 2.810472 2.235008 3.848366 2.799159 3.858594 10 H 4.090571 3.848370 5.169539 3.480695 4.289127 11 C 3.717161 3.467466 4.437473 3.693604 4.417746 12 H 4.281720 3.776245 5.056212 4.382338 5.235596 13 H 4.092544 4.038161 4.882568 3.699839 4.278616 14 C 3.137386 3.014863 3.584873 3.421473 4.046470 15 H 3.035397 3.277775 3.296997 3.165076 3.513979 16 H 3.282964 2.946553 3.544305 3.940009 4.630008 6 7 8 9 10 6 C 0.000000 7 H 1.094354 0.000000 8 C 1.335592 2.111964 0.000000 9 H 2.133973 3.097211 1.081087 0.000000 10 H 2.127265 2.479253 1.079966 1.804454 0.000000 11 C 3.424718 4.056086 3.140687 3.009349 3.595101 12 H 3.942607 4.639740 3.286027 2.938551 3.556587 13 H 3.165188 3.522443 3.031965 3.265719 3.299746 14 C 3.700102 4.427298 3.726246 3.472242 4.450922 15 H 3.706640 4.287109 4.100938 4.044047 4.893433 16 H 4.390184 5.245324 4.294375 3.786602 5.073400 11 12 13 14 15 11 C 0.000000 12 H 1.081109 0.000000 13 H 1.081990 1.804366 0.000000 14 C 1.327575 2.125862 2.124300 0.000000 15 H 2.124291 3.099815 2.517325 1.081982 0.000000 16 H 2.125861 2.523767 3.099823 1.081111 1.804366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9871334 2.3638010 1.7230774 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2888607280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000413 -0.000026 0.000043 Rot= 1.000000 0.000008 0.000144 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723983296832E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.01D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.95D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.97D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.87D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338489 0.000017159 -0.000004407 2 1 -0.000020771 0.000001899 0.000008353 3 1 -0.000030426 0.000001405 -0.000002175 4 6 -0.000458701 0.000029225 -0.000078660 5 1 -0.000047366 0.000002245 -0.000015732 6 6 -0.000460517 0.000026790 -0.000082332 7 1 -0.000048328 0.000003714 -0.000017634 8 6 -0.000325829 0.000027022 0.000001065 9 1 -0.000018926 0.000000690 0.000010655 10 1 -0.000029545 0.000002583 -0.000002199 11 6 0.000757393 -0.000105173 0.000078115 12 1 0.000085619 0.000031828 0.000108353 13 1 0.000049339 0.000033787 -0.000094981 14 6 0.000761132 0.000008919 0.000078942 15 1 0.000044523 -0.000040367 -0.000095370 16 1 0.000080892 -0.000041728 0.000108008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761132 RMS 0.000199402 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 = 0.000000125 at pt 47 Maximum DWI gradient std dev = 0.059282996 at pt 18 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27208 NET REACTION COORDINATE UP TO THIS POINT = 7.11043 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696570 1.546869 -0.656808 2 1 0 -0.175245 1.123053 -1.503786 3 1 0 -0.651080 2.625416 -0.624911 4 6 0 -1.331196 0.816195 0.263570 5 1 0 -1.839039 1.301875 1.102516 6 6 0 -1.423857 -0.649091 0.266939 7 1 0 -1.992543 -1.062833 1.105420 8 6 0 -0.882088 -1.458391 -0.646983 9 1 0 -0.307625 -1.107752 -1.493055 10 1 0 -0.972913 -2.533911 -0.610182 11 6 0 2.028949 -0.784428 0.403503 12 1 0 2.442728 -1.408403 -0.376530 13 1 0 1.534725 -1.350699 1.182001 14 6 0 2.109668 0.540664 0.404236 15 1 0 1.687827 1.161870 1.183413 16 1 0 2.596125 1.110661 -0.375171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.079976 1.804421 0.000000 4 C 1.335564 2.133995 2.127260 0.000000 5 H 2.111984 3.097256 2.479317 1.094358 0.000000 6 C 2.490883 2.799106 3.480657 1.468217 2.162599 7 H 3.405223 3.858578 4.289143 2.162599 2.369687 8 C 3.010997 2.810265 4.090394 2.490892 3.405226 9 H 2.810268 2.234755 3.848140 2.799108 3.858565 10 H 4.090392 3.848140 5.169375 3.480663 4.289145 11 C 3.740009 3.483491 4.457266 3.724534 4.450013 12 H 4.320577 3.812186 5.089699 4.427309 5.278893 13 H 4.093385 4.031984 4.883867 3.708429 4.292407 14 C 3.164370 3.033241 3.609302 3.454743 4.081583 15 H 3.036444 3.270104 3.298861 3.174918 3.530571 16 H 3.333382 2.992393 3.591822 3.989806 4.678760 6 7 8 9 10 6 C 0.000000 7 H 1.094366 0.000000 8 C 1.335564 2.111988 0.000000 9 H 2.133993 3.097264 1.081108 0.000000 10 H 2.127261 2.479316 1.079975 1.804439 0.000000 11 C 3.458155 4.091772 3.167315 3.026723 3.619313 12 H 3.992628 4.689053 3.336172 2.983531 3.603881 13 H 3.175342 3.539824 3.032781 3.257177 3.301538 14 C 3.730973 4.459932 3.748584 3.487161 4.470387 15 H 3.715115 4.301222 4.101290 4.036892 4.894416 16 H 4.435007 5.288865 4.332652 3.821359 5.106482 11 12 13 14 15 11 C 0.000000 12 H 1.081208 0.000000 13 H 1.082118 1.804665 0.000000 14 C 1.327548 2.125885 2.124319 0.000000 15 H 2.124311 3.099935 2.517230 1.082110 0.000000 16 H 2.125884 2.523731 3.099943 1.081209 1.804663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9921772 2.3239923 1.7010100 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.0438034208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000429 -0.000027 0.000043 Rot= 1.000000 0.000011 0.000189 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722861573881E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.02D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.92D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.86D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.31D-09 Max=1.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267640 0.000010037 0.000025577 2 1 -0.000014558 0.000002184 0.000014388 3 1 -0.000023792 0.000000877 0.000000513 4 6 -0.000411806 0.000029582 -0.000074333 5 1 -0.000043794 0.000001411 -0.000018586 6 6 -0.000415707 0.000019773 -0.000079766 7 1 -0.000044726 0.000004345 -0.000021561 8 6 -0.000255339 0.000025950 0.000031612 9 1 -0.000012983 -0.000000567 0.000017722 10 1 -0.000023152 0.000002372 0.000000289 11 6 0.000642335 -0.000127337 0.000044025 12 1 0.000057106 0.000053889 0.000146983 13 1 0.000060509 0.000053000 -0.000138904 14 6 0.000650104 0.000045381 0.000044891 15 1 0.000053404 -0.000060772 -0.000139399 16 1 0.000050038 -0.000060122 0.000146547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650104 RMS 0.000174770 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 = 0.000000147 at pt 63 Maximum DWI gradient std dev = 0.101373618 at pt 27 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27204 NET REACTION COORDINATE UP TO THIS POINT = 7.38247 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704347 1.547310 -0.655726 2 1 0 -0.177822 1.123188 -1.499362 3 1 0 -0.659386 2.625901 -0.624242 4 6 0 -1.344108 0.816994 0.261344 5 1 0 -1.856950 1.302962 1.097094 6 6 0 -1.436940 -0.648287 0.264548 7 1 0 -2.011371 -1.061715 1.099280 8 6 0 -0.889468 -1.457829 -0.645724 9 1 0 -0.309025 -1.107509 -1.487878 10 1 0 -0.981080 -2.533314 -0.609588 11 6 0 2.048653 -0.785666 0.404505 12 1 0 2.486893 -1.411112 -0.361038 13 1 0 1.530146 -1.350420 1.168415 14 6 0 2.129294 0.539408 0.405247 15 1 0 1.683089 1.162011 1.169841 16 1 0 2.640146 1.107948 -0.359664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081124 0.000000 3 H 1.079986 1.804407 0.000000 4 C 1.335543 2.134025 2.127263 0.000000 5 H 2.112008 3.097317 2.479379 1.094371 0.000000 6 C 2.490832 2.799086 3.480639 1.468223 2.162618 7 H 3.405198 3.858581 4.289161 2.162620 2.369716 8 C 3.010852 2.810122 4.090262 2.490841 3.405202 9 H 2.810128 2.234581 3.847982 2.799087 3.858564 10 H 4.090257 3.847978 5.169256 3.480644 4.289164 11 C 3.761101 3.496516 4.475554 3.754976 4.482832 12 H 4.361549 3.849566 5.125019 4.475308 5.325534 13 H 4.088678 4.019070 4.880450 3.712385 4.303248 14 C 3.189209 3.048133 3.631809 3.487447 4.117257 15 H 3.030017 3.254095 3.293766 3.179359 3.543591 16 H 3.386196 3.039751 3.641578 4.042844 4.731178 6 7 8 9 10 6 C 0.000000 7 H 1.094381 0.000000 8 C 1.335545 2.112016 0.000000 9 H 2.134028 3.097332 1.081138 0.000000 10 H 2.127263 2.479381 1.079985 1.804431 0.000000 11 C 3.491106 4.128282 3.191761 3.040287 3.641695 12 H 4.045952 4.742255 3.388663 3.029703 3.653485 13 H 3.180184 3.553938 3.026082 3.239977 3.296482 14 C 3.761442 4.493371 3.769140 3.498808 4.488423 15 H 3.719048 4.312652 4.096081 4.022773 4.890766 16 H 4.482927 5.335969 4.373010 3.857295 5.141452 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082291 1.805069 0.000000 14 C 1.327526 2.125935 2.124348 0.000000 15 H 2.124340 3.100105 2.517082 1.082283 0.000000 16 H 2.125934 2.523718 3.100113 1.081340 1.805066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9988125 2.2868540 1.6799300 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.8174727869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000438 -0.000027 0.000042 Rot= 1.000000 0.000013 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721864696847E-01 A.U. after 11 cycles NFock= 10 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=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.02D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.89D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.12D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.63D-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 -0.000212782 0.000002201 0.000051390 2 1 -0.000010496 0.000002618 0.000020347 3 1 -0.000018582 0.000000315 0.000002660 4 6 -0.000371481 0.000031349 -0.000071899 5 1 -0.000039891 0.000000438 -0.000021950 6 6 -0.000377686 0.000011743 -0.000079578 7 1 -0.000040569 0.000005230 -0.000026499 8 6 -0.000200290 0.000027934 0.000058384 9 1 -0.000009411 -0.000001828 0.000025236 10 1 -0.000018118 0.000002413 0.000002183 11 6 0.000548499 -0.000162099 0.000016054 12 1 0.000019518 0.000084172 0.000199580 13 1 0.000085469 0.000078927 -0.000195610 14 6 0.000561507 0.000091703 0.000016917 15 1 0.000075149 -0.000089518 -0.000196255 16 1 0.000009165 -0.000085599 0.000199041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561507 RMS 0.000160829 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 = 0.000000243 at pt 19 Maximum DWI gradient std dev = 0.166718233 at pt 188 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27201 NET REACTION COORDINATE UP TO THIS POINT = 7.65447 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711031 1.547702 -0.653850 2 1 0 -0.178454 1.123235 -1.493547 3 1 0 -0.666504 2.626331 -0.622706 4 6 0 -1.357057 0.817794 0.259120 5 1 0 -1.875803 1.304096 1.091041 6 6 0 -1.450163 -0.647477 0.262082 7 1 0 -2.031525 -1.060514 1.092220 8 6 0 -0.895712 -1.457354 -0.643636 9 1 0 -0.308153 -1.107431 -1.481056 10 1 0 -0.988168 -2.532802 -0.608205 11 6 0 2.067325 -0.786841 0.404732 12 1 0 2.533916 -1.414006 -0.342657 13 1 0 1.520661 -1.349807 1.150417 14 6 0 2.147891 0.538219 0.405476 15 1 0 1.673442 1.162428 1.151842 16 1 0 2.687029 1.105072 -0.341280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081157 0.000000 3 H 1.079997 1.804399 0.000000 4 C 1.335527 2.134067 2.127273 0.000000 5 H 2.112033 3.097386 2.479443 1.094386 0.000000 6 C 2.490794 2.799089 3.480631 1.468228 2.162632 7 H 3.405180 3.858604 4.289182 2.162637 2.369732 8 C 3.010742 2.810026 4.090166 2.490804 3.405185 9 H 2.810038 2.234469 3.847878 2.799090 3.858585 10 H 4.090159 3.847866 5.169171 3.480635 4.289186 11 C 3.780205 3.506477 4.492126 3.784501 4.515672 12 H 4.404343 3.888328 5.161923 4.525786 5.374867 13 H 4.078160 3.999185 4.872098 3.711356 4.310765 14 C 3.211645 3.059480 3.652149 3.519126 4.152912 15 H 3.015738 3.229419 3.281369 3.177995 3.552592 16 H 3.440993 3.088535 3.693186 4.098493 4.786501 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335530 2.112048 0.000000 9 H 2.134075 3.097412 1.081178 0.000000 10 H 2.127273 2.479449 1.079996 1.804431 0.000000 11 C 3.523137 4.165106 3.213760 3.049897 3.662030 12 H 4.101971 4.798654 3.443082 3.076897 3.705037 13 H 3.179340 3.564421 3.011486 3.213714 3.284273 14 C 3.791099 4.527149 3.787673 3.507039 4.504840 15 H 3.718109 4.321088 4.085040 4.001392 4.882280 16 H 4.533413 5.386041 4.415142 3.894275 5.178074 11 12 13 14 15 11 C 0.000000 12 H 1.081496 0.000000 13 H 1.082507 1.805569 0.000000 14 C 1.327507 2.126006 2.124382 0.000000 15 H 2.124374 3.100316 2.516877 1.082498 0.000000 16 H 2.126005 2.523727 3.100324 1.081497 1.805564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0070916 2.2526789 1.6600466 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.6129300010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000440 -0.000027 0.000039 Rot= 1.000000 0.000015 0.000280 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720954742578E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.54D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.02D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.63D-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 -0.000171694 -0.000005559 0.000073137 2 1 -0.000008140 0.000003106 0.000025747 3 1 -0.000014579 -0.000000226 0.000004392 4 6 -0.000337361 0.000033861 -0.000070810 5 1 -0.000035914 -0.000000538 -0.000025336 6 6 -0.000346068 0.000003262 -0.000081320 7 1 -0.000036096 0.000006297 -0.000032057 8 6 -0.000158615 0.000031964 0.000081518 9 1 -0.000007780 -0.000003066 0.000032787 10 1 -0.000014256 0.000002615 0.000003589 11 6 0.000473476 -0.000207386 -0.000006449 12 1 -0.000028446 0.000121464 0.000262078 13 1 0.000124985 0.000110214 -0.000261064 14 6 0.000492644 0.000146138 -0.000005662 15 1 0.000110696 -0.000125381 -0.000261934 16 1 -0.000042853 -0.000116765 0.000261385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492644 RMS 0.000158938 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 = 0.000000416 at pt 19 Maximum DWI gradient std dev = 0.251993929 at pt 182 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27201 NET REACTION COORDINATE UP TO THIS POINT = 7.92649 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716684 1.548045 -0.651284 2 1 0 -0.177465 1.123210 -1.486593 3 1 0 -0.672481 2.626707 -0.620399 4 6 0 -1.369833 0.818579 0.256941 5 1 0 -1.895126 1.305248 1.084548 6 6 0 -1.463337 -0.646671 0.259565 7 1 0 -2.052617 -1.059253 1.084354 8 6 0 -0.900874 -1.456961 -0.640813 9 1 0 -0.305259 -1.107501 -1.472777 10 1 0 -0.994251 -2.532366 -0.606149 11 6 0 2.084842 -0.787943 0.404256 12 1 0 2.582948 -1.417036 -0.321089 13 1 0 1.506865 -1.348895 1.127867 14 6 0 2.165330 0.537105 0.404989 15 1 0 1.659473 1.163089 1.129261 16 1 0 2.735917 1.102081 -0.319736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081195 0.000000 3 H 1.080010 1.804394 0.000000 4 C 1.335514 2.134116 2.127287 0.000000 5 H 2.112058 3.097460 2.479507 1.094400 0.000000 6 C 2.490766 2.799109 3.480632 1.468233 2.162644 7 H 3.405167 3.858641 4.289203 2.162652 2.369741 8 C 3.010663 2.809972 4.090101 2.490776 3.405173 9 H 2.809990 2.234411 3.847820 2.799112 3.858620 10 H 4.090090 3.847798 5.169118 3.480635 4.289209 11 C 3.797309 3.513665 4.506949 3.812794 4.548010 12 H 4.448405 3.928247 5.199929 4.577835 5.425845 13 H 4.062242 3.972866 4.859156 3.705651 4.315078 14 C 3.231674 3.067619 3.670290 3.549440 4.187977 15 H 2.994103 3.196657 3.262131 3.171171 3.557722 16 H 3.497036 3.138438 3.745940 4.155733 4.843537 6 7 8 9 10 6 C 0.000000 7 H 1.094419 0.000000 8 C 1.335520 2.112081 0.000000 9 H 2.134132 3.097500 1.081223 0.000000 10 H 2.127287 2.479517 1.080008 1.804437 0.000000 11 C 3.553937 4.201751 3.233304 3.055806 3.680318 12 H 4.159692 4.857133 3.498690 3.124729 3.757867 13 H 3.173194 3.571512 2.989500 3.178900 3.265423 14 C 3.819646 4.560808 3.804156 3.512056 4.519624 15 H 3.712619 4.326712 4.068562 3.973204 4.869320 16 H 4.585571 5.438097 4.458479 3.931985 5.215878 11 12 13 14 15 11 C 0.000000 12 H 1.081662 0.000000 13 H 1.082745 1.806120 0.000000 14 C 1.327490 2.126090 2.124412 0.000000 15 H 2.124404 3.100542 2.516616 1.082736 0.000000 16 H 2.126089 2.523757 3.100550 1.081663 1.806114 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0169258 2.2215071 1.6414518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4312618735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000434 -0.000027 0.000035 Rot= 1.000000 0.000017 0.000318 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720100849784E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.54D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.62D-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 -0.000142203 -0.000012159 0.000090154 2 1 -0.000006931 0.000003483 0.000029827 3 1 -0.000011599 -0.000000670 0.000005777 4 6 -0.000308930 0.000036138 -0.000070053 5 1 -0.000032207 -0.000001323 -0.000027996 6 6 -0.000320322 -0.000004739 -0.000084072 7 1 -0.000031679 0.000007404 -0.000037499 8 6 -0.000128309 0.000036666 0.000100333 9 1 -0.000007526 -0.000004192 0.000039601 10 1 -0.000011395 0.000002882 0.000004567 11 6 0.000415132 -0.000256812 -0.000023792 12 1 -0.000084456 0.000161434 0.000324874 13 1 0.000175752 0.000142799 -0.000325595 14 6 0.000440514 0.000202634 -0.000023205 15 1 0.000157295 -0.000164017 -0.000326842 16 1 -0.000103136 -0.000149529 0.000323919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440514 RMS 0.000167198 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 = 0.000000614 at pt 19 Maximum DWI gradient std dev = 0.343665413 at pt 177 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27206 NET REACTION COORDINATE UP TO THIS POINT = 8.19855 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721497 1.548349 -0.648193 2 1 0 -0.175366 1.123142 -1.478859 3 1 0 -0.677485 2.627038 -0.617463 4 6 0 -1.382292 0.819343 0.254839 5 1 0 -1.914454 1.306391 1.077839 6 6 0 -1.476341 -0.645879 0.257007 7 1 0 -2.074269 -1.057959 1.075829 8 6 0 -0.905136 -1.456636 -0.637413 9 1 0 -0.300783 -1.107692 -1.463334 10 1 0 -0.999519 -2.531994 -0.603589 11 6 0 2.101270 -0.788976 0.403226 12 1 0 2.632901 -1.420134 -0.296291 13 1 0 1.489988 -1.347760 1.101039 14 6 0 2.181667 0.536061 0.403919 15 1 0 1.642390 1.163924 1.102343 16 1 0 2.785704 1.099039 -0.295017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081234 0.000000 3 H 1.080023 1.804392 0.000000 4 C 1.335503 2.134169 2.127304 0.000000 5 H 2.112079 3.097534 2.479566 1.094414 0.000000 6 C 2.490747 2.799144 3.480640 1.468239 2.162653 7 H 3.405156 3.858687 4.289224 2.162665 2.369746 8 C 3.010611 2.809956 4.090063 2.490758 3.405163 9 H 2.809984 2.234411 3.847806 2.799151 3.858665 10 H 4.090047 3.847771 5.169091 3.480643 4.289232 11 C 3.812687 3.518737 4.520225 3.839781 4.579488 12 H 4.493074 3.969016 5.238455 4.630419 5.477282 13 H 4.042020 3.941400 4.842541 3.696266 4.316860 14 C 3.249620 3.073291 3.686483 3.578307 4.222060 15 H 2.966500 3.157294 3.237323 3.160017 3.559781 16 H 3.553459 3.189043 3.799004 4.213403 4.900940 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335511 2.112111 0.000000 9 H 2.134194 3.097592 1.081272 0.000000 10 H 2.127302 2.479579 1.080021 1.804447 0.000000 11 C 3.583456 4.237909 3.250720 3.058674 3.696847 12 H 4.217995 4.916435 3.554631 3.172713 3.811186 13 H 3.162931 3.576108 2.961535 3.136958 3.241267 14 C 3.847024 4.594056 3.818844 3.514415 4.532988 15 H 3.703575 4.330245 4.047713 3.939399 4.852803 16 H 4.638373 5.491010 4.502334 3.970016 5.254287 11 12 13 14 15 11 C 0.000000 12 H 1.081812 0.000000 13 H 1.082981 1.806660 0.000000 14 C 1.327474 2.126172 2.124425 0.000000 15 H 2.124419 3.100750 2.516304 1.082972 0.000000 16 H 2.126169 2.523804 3.100755 1.081811 1.806652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0280847 2.1930299 1.6240612 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2706842557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000425 -0.000026 0.000032 Rot= 1.000000 0.000018 0.000344 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719281621721E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.80D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-09 Max=1.61D-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 -0.000122367 -0.000016660 0.000101479 2 1 -0.000006394 0.000003617 0.000031906 3 1 -0.000009492 -0.000000960 0.000006835 4 6 -0.000285352 0.000037288 -0.000068603 5 1 -0.000029020 -0.000001761 -0.000029251 6 6 -0.000299592 -0.000011380 -0.000086835 7 1 -0.000027652 0.000008396 -0.000042069 8 6 -0.000107603 0.000040790 0.000113799 9 1 -0.000008094 -0.000005105 0.000044891 10 1 -0.000009412 0.000003129 0.000005132 11 6 0.000371525 -0.000301712 -0.000035999 12 1 -0.000142717 0.000198033 0.000376242 13 1 0.000230680 0.000171244 -0.000377324 14 6 0.000401959 0.000252857 -0.000035796 15 1 0.000208647 -0.000199334 -0.000379223 16 1 -0.000165116 -0.000178441 0.000374816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401959 RMS 0.000179948 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 = 0.000000794 at pt 19 Maximum DWI gradient std dev = 0.441416120 at pt 90 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27210 NET REACTION COORDINATE UP TO THIS POINT = 8.47065 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725760 1.548633 -0.644770 2 1 0 -0.172777 1.123073 -1.470761 3 1 0 -0.681777 2.627338 -0.614062 4 6 0 -1.394390 0.820082 0.252830 5 1 0 -1.933415 1.307501 1.071147 6 6 0 -1.489160 -0.645102 0.254396 7 1 0 -2.096211 -1.056647 1.066773 8 6 0 -0.908776 -1.456362 -0.633624 9 1 0 -0.295258 -1.107971 -1.453062 10 1 0 -1.004262 -2.531666 -0.600722 11 6 0 2.116873 -0.789956 0.401840 12 1 0 2.682717 -1.423236 -0.268485 13 1 0 1.471640 -1.346504 1.070593 14 6 0 2.197150 0.535074 0.402441 15 1 0 1.623773 1.164847 1.071700 16 1 0 2.835300 1.096010 -0.267387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081273 0.000000 3 H 1.080038 1.804390 0.000000 4 C 1.335492 2.134223 2.127320 0.000000 5 H 2.112096 3.097605 2.479616 1.094427 0.000000 6 C 2.490734 2.799192 3.480654 1.468247 2.162662 7 H 3.405143 3.858738 4.289240 2.162677 2.369751 8 C 3.010584 2.809979 4.090051 2.490747 3.405154 9 H 2.810020 2.234474 3.847837 2.799204 3.858717 10 H 4.090029 3.847785 5.169090 3.480656 4.289251 11 C 3.826873 3.522615 4.532372 3.865668 4.610003 12 H 4.537765 4.010363 5.276968 4.682633 5.528130 13 H 4.019061 3.906584 4.823555 3.684692 4.317191 14 C 3.266092 3.077529 3.701226 3.605936 4.255042 15 H 2.934939 3.113430 3.208775 3.146223 3.560048 16 H 3.609493 3.239965 3.851621 4.270485 4.957524 6 7 8 9 10 6 C 0.000000 7 H 1.094457 0.000000 8 C 1.335503 2.112138 0.000000 9 H 2.134259 3.097682 1.081323 0.000000 10 H 2.127316 2.479632 1.080036 1.804460 0.000000 11 C 3.611951 4.273562 3.266624 3.059440 3.712165 12 H 4.275916 4.975485 3.610159 3.220397 3.864300 13 H 3.150313 3.579607 2.929642 3.089929 3.213719 14 C 3.873450 4.626863 3.832235 3.514910 4.545357 15 H 3.692459 4.332822 4.024012 3.901642 4.834022 16 H 4.690915 5.543800 4.546079 4.007961 5.292767 11 12 13 14 15 11 C 0.000000 12 H 1.081924 0.000000 13 H 1.083190 1.807132 0.000000 14 C 1.327460 2.126240 2.124412 0.000000 15 H 2.124409 3.100908 2.515955 1.083182 0.000000 16 H 2.126234 2.523862 3.100908 1.081922 1.807122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0402367 2.1666192 1.6076182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1266061565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000415 -0.000025 0.000031 Rot= 1.000000 0.000018 0.000358 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718486670282E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.04D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.77D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110672 -0.000018637 0.000106344 2 1 -0.000006284 0.000003452 0.000031652 3 1 -0.000008130 -0.000001080 0.000007556 4 6 -0.000265353 0.000036820 -0.000065768 5 1 -0.000026373 -0.000001796 -0.000028746 6 6 -0.000282631 -0.000016254 -0.000088959 7 1 -0.000024105 0.000009196 -0.000045344 8 6 -0.000095100 0.000043665 0.000121062 9 1 -0.000009179 -0.000005764 0.000048242 10 1 -0.000008196 0.000003327 0.000005266 11 6 0.000340761 -0.000334725 -0.000042889 12 1 -0.000196232 0.000226040 0.000407357 13 1 0.000281450 0.000191024 -0.000407286 14 6 0.000373939 0.000289756 -0.000043353 15 1 0.000257182 -0.000226057 -0.000410250 16 1 -0.000221076 -0.000198967 0.000405114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410250 RMS 0.000191080 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 = 0.000000976 at pt 95 Maximum DWI gradient std dev = 0.531389027 at pt 88 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27212 NET REACTION COORDINATE UP TO THIS POINT = 8.74277 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729821 1.548916 -0.641216 2 1 0 -0.170362 1.123048 -1.462722 3 1 0 -0.685663 2.627626 -0.610356 4 6 0 -1.406166 0.820797 0.250920 5 1 0 -1.951736 1.308559 1.064699 6 6 0 -1.501870 -0.644336 0.251701 7 1 0 -2.118319 -1.055329 1.057278 8 6 0 -0.912123 -1.456117 -0.629637 9 1 0 -0.289221 -1.108304 -1.442278 10 1 0 -1.008826 -2.531358 -0.597756 11 6 0 2.132054 -0.790908 0.400321 12 1 0 2.731550 -1.426287 -0.238111 13 1 0 1.453508 -1.345241 1.037462 14 6 0 2.212160 0.534117 0.400745 15 1 0 1.605263 1.165765 1.038196 16 1 0 2.883815 1.093041 -0.237353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081309 0.000000 3 H 1.080054 1.804389 0.000000 4 C 1.335480 2.134276 2.127334 0.000000 5 H 2.112107 3.097671 2.479655 1.094438 0.000000 6 C 2.490726 2.799251 3.480671 1.468256 2.162670 7 H 3.405128 3.858790 4.289249 2.162689 2.369761 8 C 3.010580 2.810041 4.090062 2.490742 3.405143 9 H 2.810097 2.234609 3.847913 2.799270 3.858771 10 H 4.090033 3.847840 5.169112 3.480672 4.289265 11 C 3.840561 3.526370 4.543939 3.890876 4.639666 12 H 4.582076 4.052145 5.315085 4.733839 5.577621 13 H 3.995126 3.870443 4.803648 3.672615 4.317300 14 C 3.281882 3.081519 3.715169 3.632755 4.287029 15 H 2.901697 3.067453 3.178539 3.131695 3.559962 16 H 3.664599 3.290962 3.903237 4.326252 5.012418 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 C 1.335495 2.112160 0.000000 9 H 2.134326 3.097771 1.081372 0.000000 10 H 2.127328 2.479672 1.080052 1.804476 0.000000 11 C 3.639915 4.308965 3.281818 3.059164 3.726990 12 H 4.332806 5.033574 3.664769 3.267443 3.916751 13 H 3.137348 3.583627 2.896156 3.040124 3.184949 14 C 3.899357 4.659444 3.844978 3.514425 4.557290 15 H 3.680940 4.335745 3.999145 3.861763 4.814408 16 H 4.742561 5.595793 4.589252 4.045481 5.330930 11 12 13 14 15 11 C 0.000000 12 H 1.081988 0.000000 13 H 1.083356 1.807498 0.000000 14 C 1.327445 2.126285 2.124371 0.000000 15 H 2.124374 3.101003 2.515588 1.083350 0.000000 16 H 2.126273 2.523926 3.100992 1.081982 1.807487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0529920 2.1414577 1.5917559 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9925130840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000408 -0.000024 0.000032 Rot= 1.000000 0.000018 0.000360 0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717716127712E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.04D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.73D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105847 -0.000018126 0.000104394 2 1 -0.000006522 0.000003018 0.000029081 3 1 -0.000007396 -0.000001066 0.000007919 4 6 -0.000247380 0.000034601 -0.000061141 5 1 -0.000024118 -0.000001457 -0.000026410 6 6 -0.000267999 -0.000019419 -0.000090147 7 1 -0.000020904 0.000009813 -0.000047288 8 6 -0.000089534 0.000045206 0.000121745 9 1 -0.000010679 -0.000006192 0.000049669 10 1 -0.000007642 0.000003484 0.000004938 11 6 0.000320714 -0.000351873 -0.000044253 12 1 -0.000239063 0.000242575 0.000414750 13 1 0.000321019 0.000199826 -0.000412050 14 6 0.000353562 0.000309635 -0.000045785 15 1 0.000296365 -0.000241301 -0.000416622 16 1 -0.000264577 -0.000208725 0.000411199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416622 RMS 0.000196650 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 = 0.000001161 at pt 95 Maximum DWI gradient std dev = 0.593143559 at pt 90 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27209 NET REACTION COORDINATE UP TO THIS POINT = 9.01486 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734043 1.549223 -0.637728 2 1 0 -0.168800 1.123114 -1.455180 3 1 0 -0.689451 2.627923 -0.606487 4 6 0 -1.417693 0.821493 0.249123 5 1 0 -1.969176 1.309545 1.058745 6 6 0 -1.514608 -0.643572 0.248874 7 1 0 -2.140588 -1.054004 1.047381 8 6 0 -0.915511 -1.455875 -0.625635 9 1 0 -0.283142 -1.108657 -1.431252 10 1 0 -1.013577 -2.531044 -0.594904 11 6 0 2.147275 -0.791863 0.398901 12 1 0 2.778812 -1.429246 -0.205773 13 1 0 1.437138 -1.344085 1.002771 14 6 0 2.227123 0.533164 0.399007 15 1 0 1.588344 1.166596 1.002853 16 1 0 2.930596 1.090171 -0.205616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081340 0.000000 3 H 1.080072 1.804386 0.000000 4 C 1.335467 2.134328 2.127344 0.000000 5 H 2.112112 3.097730 2.479680 1.094448 0.000000 6 C 2.490722 2.799317 3.480690 1.468267 2.162680 7 H 3.405107 3.858834 4.289249 2.162702 2.369783 8 C 3.010596 2.810143 4.090094 2.490741 3.405127 9 H 2.810217 2.234826 3.848033 2.799347 3.858820 10 H 4.090056 3.847934 5.169152 3.480689 4.289271 11 C 3.854514 3.531141 4.555519 3.915909 4.668670 12 H 4.625799 4.094384 5.352573 4.783660 5.625244 13 H 3.971964 3.835053 4.784238 3.661662 4.318316 14 C 3.297832 3.086502 3.728999 3.659273 4.318210 15 H 2.869039 3.021816 3.148619 3.118246 3.560829 16 H 3.718471 3.341969 3.953494 4.380250 5.065027 6 7 8 9 10 6 C 0.000000 7 H 1.094495 0.000000 8 C 1.335485 2.112178 0.000000 9 H 2.134394 3.097856 1.081420 0.000000 10 H 2.127333 2.479698 1.080070 1.804494 0.000000 11 C 3.667954 4.344539 3.297157 3.058880 3.742110 12 H 4.388330 5.090353 3.718200 3.313629 3.968324 13 H 3.126002 3.589744 2.863418 2.989860 3.157126 14 C 3.925277 4.692162 3.857760 3.513809 4.569395 15 H 3.670627 4.340274 3.974747 3.821532 4.795348 16 H 4.792939 5.646627 4.631555 4.082297 5.368543 11 12 13 14 15 11 C 0.000000 12 H 1.082001 0.000000 13 H 1.083468 1.807739 0.000000 14 C 1.327431 2.126306 2.124305 0.000000 15 H 2.124317 3.101030 2.515230 1.083469 0.000000 16 H 2.126284 2.523986 3.101003 1.081989 1.807728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0659304 2.1166980 1.5760816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8611627404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000405 -0.000024 0.000036 Rot= 1.000000 0.000016 0.000351 0.000003 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716977692162E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.05D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.78D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106398 -0.000015345 0.000095788 2 1 -0.000007043 0.000002373 0.000024409 3 1 -0.000007141 -0.000000977 0.000007934 4 6 -0.000229906 0.000030609 -0.000054345 5 1 -0.000022060 -0.000000817 -0.000022309 6 6 -0.000254356 -0.000021138 -0.000090286 7 1 -0.000017837 0.000010332 -0.000048114 8 6 -0.000089273 0.000045587 0.000116110 9 1 -0.000012536 -0.000006469 0.000049534 10 1 -0.000007601 0.000003646 0.000004127 11 6 0.000308731 -0.000352196 -0.000040201 12 1 -0.000267033 0.000246856 0.000399542 13 1 0.000344366 0.000197354 -0.000393061 14 6 0.000337777 0.000311809 -0.000043346 15 1 0.000321449 -0.000244414 -0.000399851 16 1 -0.000291140 -0.000207209 0.000394068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399851 RMS 0.000195019 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 = 0.000001221 at pt 95 Maximum DWI gradient std dev = 0.638703673 at pt 92 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27202 NET REACTION COORDINATE UP TO THIS POINT = 9.28688 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738775 1.549578 -0.634501 2 1 0 -0.168794 1.123323 -1.448614 3 1 0 -0.693404 2.628245 -0.602573 4 6 0 -1.429010 0.822170 0.247478 5 1 0 -1.985421 1.310431 1.053606 6 6 0 -1.527512 -0.642801 0.245865 7 1 0 -2.163087 -1.052669 1.037074 8 6 0 -0.919233 -1.455612 -0.621790 9 1 0 -0.277381 -1.109000 -1.420195 10 1 0 -1.018869 -2.530694 -0.592397 11 6 0 2.162959 -0.792849 0.397803 12 1 0 2.824149 -1.432085 -0.172165 13 1 0 1.423768 -1.343134 0.967728 14 6 0 2.242418 0.532187 0.397380 15 1 0 1.574169 1.167269 0.966735 16 1 0 2.975206 1.087424 -0.173012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081365 0.000000 3 H 1.080092 1.804381 0.000000 4 C 1.335453 2.134376 2.127348 0.000000 5 H 2.112114 3.097781 2.479691 1.094456 0.000000 6 C 2.490718 2.799386 3.480707 1.468280 2.162693 7 H 3.405073 3.858858 4.289235 2.162719 2.369827 8 C 3.010631 2.810285 4.090141 2.490741 3.405100 9 H 2.810380 2.235143 3.848192 2.799428 3.858851 10 H 4.090092 3.848061 5.169205 3.480704 4.289264 11 C 3.869455 3.538085 4.567652 3.941209 4.697118 12 H 4.668886 4.137286 5.389314 4.831886 5.670614 13 H 3.951141 3.802416 4.766562 3.653169 4.321036 14 C 3.314721 3.093716 3.743316 3.685912 4.348669 15 H 2.838983 2.978886 3.120747 3.107332 3.563526 16 H 3.770970 3.393109 4.002168 4.432188 5.114894 6 7 8 9 10 6 C 0.000000 7 H 1.094513 0.000000 8 C 1.335474 2.112194 0.000000 9 H 2.134461 3.097939 1.081464 0.000000 10 H 2.127332 2.479711 1.080089 1.804513 0.000000 11 C 3.696644 4.380736 3.313417 3.059466 3.758275 12 H 4.442372 5.145749 3.770361 3.358787 4.018996 13 H 3.117949 3.599265 2.833526 2.941242 3.132214 14 C 3.951699 4.725405 3.871187 3.513753 4.582237 15 H 3.662844 4.347431 3.952211 3.782469 4.778041 16 H 4.841860 5.696171 4.672803 4.118139 5.405488 11 12 13 14 15 11 C 0.000000 12 H 1.081970 0.000000 13 H 1.083527 1.807853 0.000000 14 C 1.327417 2.126301 2.124221 0.000000 15 H 2.124246 3.100997 2.514905 1.083537 0.000000 16 H 2.126266 2.524034 3.100945 1.081949 1.807845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0786176 2.0916225 1.5602639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7258554642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000406 -0.000024 0.000041 Rot= 1.000000 0.000014 0.000334 0.000003 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716281959306E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.05D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.64D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.78D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110270 -0.000010549 0.000081350 2 1 -0.000007738 0.000001613 0.000018030 3 1 -0.000007161 -0.000000903 0.000007651 4 6 -0.000211640 0.000024825 -0.000044905 5 1 -0.000020015 0.000000006 -0.000016605 6 6 -0.000240781 -0.000021679 -0.000089368 7 1 -0.000014751 0.000010899 -0.000048244 8 6 -0.000091910 0.000045015 0.000105268 9 1 -0.000014603 -0.000006734 0.000048489 10 1 -0.000007871 0.000003884 0.000002843 11 6 0.000301455 -0.000337172 -0.000031556 12 1 -0.000278239 0.000239875 0.000366326 13 1 0.000349055 0.000184928 -0.000355448 14 6 0.000323166 0.000298051 -0.000037002 15 1 0.000330051 -0.000236626 -0.000365083 16 1 -0.000298748 -0.000195434 0.000358255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366326 RMS 0.000186333 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 = 0.000001172 at pt 111 Maximum DWI gradient std dev = 0.666442838 at pt 98 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27194 NET REACTION COORDINATE UP TO THIS POINT = 9.55881 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744311 1.550006 -0.631726 2 1 0 -0.171071 1.123736 -1.443561 3 1 0 -0.697689 2.628606 -0.598694 4 6 0 -1.440061 0.822823 0.246072 5 1 0 -1.999977 1.311171 1.049727 6 6 0 -1.540683 -0.642015 0.242617 7 1 0 -2.185952 -1.051315 1.026263 8 6 0 -0.923483 -1.455309 -0.618241 9 1 0 -0.272085 -1.109308 -1.409200 10 1 0 -1.025007 -2.530277 -0.590480 11 6 0 2.179401 -0.793894 0.397232 12 1 0 2.867412 -1.434785 -0.137950 13 1 0 1.414176 -1.342468 0.933470 14 6 0 2.258283 0.531162 0.395965 15 1 0 1.563406 1.167732 0.930783 16 1 0 3.017382 1.084819 -0.140397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081382 0.000000 3 H 1.080112 1.804373 0.000000 4 C 1.335437 2.134419 2.127345 0.000000 5 H 2.112113 3.097824 2.479693 1.094464 0.000000 6 C 2.490711 2.799448 3.480719 1.468294 2.162710 7 H 3.405015 3.858838 4.289200 2.162741 2.369911 8 C 3.010681 2.810472 4.090199 2.490738 3.405050 9 H 2.810590 2.235593 3.848385 2.799504 3.858841 10 H 4.090135 3.848216 5.169263 3.480714 4.289238 11 C 3.885964 3.548317 4.580724 3.967005 4.724855 12 H 4.711405 4.181272 5.425254 4.878380 5.713347 13 H 3.933868 3.774315 4.751519 3.647968 4.325709 14 C 3.333131 3.104314 3.758509 3.712853 4.378196 15 H 2.813028 2.940724 3.096128 3.099775 3.568252 16 H 3.822060 3.444705 4.049083 4.481830 5.161543 6 7 8 9 10 6 C 0.000000 7 H 1.094532 0.000000 8 C 1.335462 2.112211 0.000000 9 H 2.134526 3.098020 1.081504 0.000000 10 H 2.127323 2.479713 1.080109 1.804535 0.000000 11 C 3.726392 4.417947 3.331148 3.061449 3.776087 12 H 4.494955 5.199897 3.821255 3.402713 4.068884 13 H 3.114338 3.613074 2.808058 2.895849 3.111740 14 C 3.978945 4.759489 3.885655 3.514617 4.596246 15 H 3.658432 4.357863 3.932484 3.745592 4.763338 16 H 4.889234 5.744463 4.712855 4.152668 5.441728 11 12 13 14 15 11 C 0.000000 12 H 1.081906 0.000000 13 H 1.083537 1.807860 0.000000 14 C 1.327403 2.126277 2.124128 0.000000 15 H 2.124171 3.100922 2.514634 1.083562 0.000000 16 H 2.126222 2.524064 3.100836 1.081874 1.807858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0906433 2.0657933 1.5441119 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5817607079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000408 -0.000024 0.000045 Rot= 1.000000 0.000010 0.000309 0.000004 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715637693322E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.06D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.59D-07 Max=5.86D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.77D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115120 -0.000004145 0.000062657 2 1 -0.000008670 0.000000955 0.000010660 3 1 -0.000007183 -0.000001000 0.000007162 4 6 -0.000191587 0.000017336 -0.000032386 5 1 -0.000017678 0.000000751 -0.000009743 6 6 -0.000226999 -0.000021379 -0.000087761 7 1 -0.000011445 0.000011795 -0.000048486 8 6 -0.000094460 0.000043865 0.000091338 9 1 -0.000016811 -0.000007223 0.000047604 10 1 -0.000008194 0.000004334 0.000001120 11 6 0.000295261 -0.000310777 -0.000019970 12 1 -0.000274214 0.000224587 0.000322470 13 1 0.000336464 0.000165388 -0.000307051 14 6 0.000306332 0.000272609 -0.000028575 15 1 0.000323359 -0.000221111 -0.000320151 16 1 -0.000289055 -0.000175984 0.000311110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336464 RMS 0.000172300 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 = 0.000001076 at pt 119 Maximum DWI gradient std dev = 0.672733151 at pt 108 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27187 NET REACTION COORDINATE UP TO THIS POINT = 9.83069 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750861 1.550535 -0.629570 2 1 0 -0.176395 1.124437 -1.440641 3 1 0 -0.702318 2.629019 -0.594850 4 6 0 -1.450647 0.823438 0.245058 5 1 0 -2.012094 1.311690 1.047714 6 6 0 -1.554185 -0.641207 0.239047 7 1 0 -2.209463 -1.049914 1.014687 8 6 0 -0.928299 -1.454949 -0.615067 9 1 0 -0.267054 -1.109578 -1.398145 10 1 0 -1.032215 -2.529761 -0.589410 11 6 0 2.196704 -0.795019 0.397350 12 1 0 2.908628 -1.437339 -0.103593 13 1 0 1.408596 -1.342142 0.900885 14 6 0 2.274737 0.530075 0.394781 15 1 0 1.556128 1.167942 0.895610 16 1 0 3.056992 1.082369 -0.108506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081391 0.000000 3 H 1.080134 1.804362 0.000000 4 C 1.335420 2.134455 2.127337 0.000000 5 H 2.112117 3.097864 2.479694 1.094472 0.000000 6 C 2.490694 2.799492 3.480724 1.468312 2.162736 7 H 3.404914 3.858731 4.289131 2.162771 2.370067 8 C 3.010753 2.810723 4.090265 2.490725 3.404959 9 H 2.810867 2.236257 3.848615 2.799563 3.858746 10 H 4.090183 3.848401 5.169321 3.480714 4.289182 11 C 3.904398 3.562881 4.594869 3.993215 4.751334 12 H 4.753515 4.227027 5.460360 4.923002 5.752927 13 H 3.920858 3.752193 4.739546 3.646247 4.331917 14 C 3.353338 3.119309 3.774624 3.739915 4.406150 15 H 2.791908 2.908882 3.075190 3.095577 3.574354 16 H 3.871747 3.497305 4.094027 4.528892 5.204331 6 7 8 9 10 6 C 0.000000 7 H 1.094554 0.000000 8 C 1.335448 2.112234 0.000000 9 H 2.134590 3.098107 1.081544 0.000000 10 H 2.127307 2.479715 1.080129 1.804562 0.000000 11 C 3.757378 4.456499 3.350543 3.064776 3.795912 12 H 4.546200 5.253143 3.870907 3.445033 4.118210 13 H 3.115672 3.631625 2.787815 2.854370 3.096607 14 C 4.007093 4.794653 3.901224 3.516212 4.611633 15 H 3.657615 4.371813 3.915876 3.711119 4.751612 16 H 4.935024 5.791696 4.751539 4.185341 5.477259 11 12 13 14 15 11 C 0.000000 12 H 1.081830 0.000000 13 H 1.083515 1.807799 0.000000 14 C 1.327392 2.126244 2.124038 0.000000 15 H 2.124104 3.100831 2.514422 1.083560 0.000000 16 H 2.126164 2.524077 3.100699 1.081781 1.807806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1016802 2.0391442 1.5276199 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4269360318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000408 -0.000024 0.000049 Rot= 1.000000 0.000006 0.000280 0.000006 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715048889209E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.07D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.55D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.30D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.76D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119233 0.000003099 0.000041710 2 1 -0.000010451 0.000000885 0.000003560 3 1 -0.000006902 -0.000001598 0.000006546 4 6 -0.000168949 0.000008505 -0.000016535 5 1 -0.000014304 0.000000813 -0.000002734 6 6 -0.000213487 -0.000020812 -0.000086498 7 1 -0.000007385 0.000013584 -0.000050339 8 6 -0.000094196 0.000042979 0.000077123 9 1 -0.000019565 -0.000008364 0.000048571 10 1 -0.000008289 0.000005301 -0.000001053 11 6 0.000287442 -0.000278841 -0.000007444 12 1 -0.000260215 0.000205654 0.000276452 13 1 0.000311934 0.000142475 -0.000256379 14 6 0.000284718 0.000241483 -0.000020333 15 1 0.000306455 -0.000202563 -0.000273691 16 1 -0.000267572 -0.000152600 0.000261042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311934 RMS 0.000155723 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 = 0.000000916 at pt 127 Maximum DWI gradient std dev = 0.652575497 at pt 120 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27186 NET REACTION COORDINATE UP TO THIS POINT = 10.10254 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758552 1.551204 -0.628175 2 1 0 -0.185652 1.125551 -1.440595 3 1 0 -0.707098 2.629491 -0.590917 4 6 0 -1.460403 0.823988 0.244670 5 1 0 -2.020650 1.311861 1.048411 6 6 0 -1.568075 -0.640362 0.235015 7 1 0 -2.234181 -1.048402 1.001772 8 6 0 -0.933523 -1.454530 -0.612251 9 1 0 -0.261604 -1.109838 -1.386554 10 1 0 -1.040644 -2.529114 -0.589467 11 6 0 2.214776 -0.796241 0.398284 12 1 0 2.947926 -1.439737 -0.069266 13 1 0 1.406819 -1.342206 0.870561 14 6 0 2.291555 0.528911 0.393748 15 1 0 1.551870 1.167857 0.861394 16 1 0 3.093913 1.080099 -0.077909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081398 0.000000 3 H 1.080157 1.804355 0.000000 4 C 1.335402 2.134490 2.127326 0.000000 5 H 2.112136 3.097916 2.479711 1.094485 0.000000 6 C 2.490660 2.799502 3.480716 1.468334 2.162778 7 H 3.404727 3.858458 4.289002 2.162818 2.370361 8 C 3.010865 2.811100 4.090349 2.490695 3.404785 9 H 2.811271 2.237332 3.848908 2.799588 3.858487 10 H 4.090241 3.848636 5.169377 3.480700 4.289072 11 C 3.924894 3.582849 4.609936 4.019412 4.775520 12 H 4.795424 4.275577 5.494537 4.965518 5.788544 13 H 3.912398 3.737275 4.730638 3.647615 4.338576 14 C 3.375287 3.139641 3.791295 3.766495 4.431332 15 H 2.775576 2.884428 3.057535 3.093927 3.580309 16 H 3.919977 3.551694 4.136603 4.572904 5.242239 6 7 8 9 10 6 C 0.000000 7 H 1.094582 0.000000 8 C 1.335435 2.112278 0.000000 9 H 2.134657 3.098214 1.081588 0.000000 10 H 2.127284 2.479733 1.080150 1.804603 0.000000 11 C 3.789580 4.496777 3.371396 3.068623 3.817886 12 H 4.596287 5.306081 3.919273 3.484992 4.167259 13 H 3.121938 3.655190 2.772823 2.816415 3.087151 14 C 4.035981 4.831138 3.917551 3.517612 4.628367 15 H 3.660063 4.389271 3.902015 3.678295 4.742754 16 H 4.979161 5.838220 4.788540 4.215196 5.512048 11 12 13 14 15 11 C 0.000000 12 H 1.081757 0.000000 13 H 1.083475 1.807705 0.000000 14 C 1.327382 2.126213 2.123956 0.000000 15 H 2.124051 3.100749 2.514267 1.083549 0.000000 16 H 2.126098 2.524076 3.100555 1.081687 1.807730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1115170 2.0119751 1.5109640 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2625643912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000402 -0.000023 0.000049 Rot= 1.000000 -0.000001 0.000251 0.000008 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714514158279E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.08D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.51D-07 Max=5.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.75D-08 Max=9.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122373 0.000009876 0.000020183 2 1 -0.000014874 0.000002483 -0.000000931 3 1 -0.000005983 -0.000003442 0.000005714 4 6 -0.000142961 -0.000001051 0.000002862 5 1 -0.000008189 -0.000001169 0.000002328 6 6 -0.000201530 -0.000020576 -0.000087175 7 1 -0.000001222 0.000017408 -0.000056336 8 6 -0.000089416 0.000043795 0.000065284 9 1 -0.000024296 -0.000010963 0.000054023 10 1 -0.000007832 0.000007485 -0.000003869 11 6 0.000277466 -0.000246403 0.000004608 12 1 -0.000242548 0.000187665 0.000234755 13 1 0.000281635 0.000119110 -0.000209399 14 6 0.000257087 0.000209653 -0.000014254 15 1 0.000285624 -0.000185418 -0.000232048 16 1 -0.000240588 -0.000128454 0.000214255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285624 RMS 0.000139265 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 = 0.000000694 at pt 127 Maximum DWI gradient std dev = 0.649319910 at pt 126 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27184 NET REACTION COORDINATE UP TO THIS POINT = 10.37438 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767465 1.552078 -0.627674 2 1 0 -0.200027 1.127290 -1.444388 3 1 0 -0.711615 2.630035 -0.586621 4 6 0 -1.468739 0.824427 0.245248 5 1 0 -2.023975 1.311466 1.053001 6 6 0 -1.582417 -0.639456 0.230280 7 1 0 -2.261024 -1.046650 0.986514 8 6 0 -0.938803 -1.454062 -0.609678 9 1 0 -0.254506 -1.110180 -1.373516 10 1 0 -1.050408 -2.528292 -0.590991 11 6 0 2.233344 -0.797581 0.400154 12 1 0 2.985378 -1.441944 -0.034939 13 1 0 1.408418 -1.342740 0.842987 14 6 0 2.308250 0.527659 0.392671 15 1 0 1.549784 1.167397 0.828006 16 1 0 3.127811 1.078061 -0.049173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081412 0.000000 3 H 1.080183 1.804364 0.000000 4 C 1.335386 2.134532 2.127314 0.000000 5 H 2.112198 3.098008 2.479773 1.094513 0.000000 6 C 2.490593 2.799447 3.480689 1.468366 2.162854 7 H 3.404366 3.857850 4.288757 2.162896 2.370933 8 C 3.011073 2.811745 4.090477 2.490631 3.404445 9 H 2.811943 2.239255 3.849332 2.799546 3.857897 10 H 4.090334 3.848989 5.169443 3.480664 4.288856 11 C 3.947427 3.609537 4.625479 4.044790 4.795733 12 H 4.837286 4.328316 5.527488 5.005408 5.818806 13 H 3.908617 3.730983 4.724538 3.651293 4.343989 14 C 3.398612 3.166354 3.807701 3.791498 4.451805 15 H 2.763445 2.868314 3.042105 3.093335 3.583732 16 H 3.966425 3.608817 4.175963 4.612948 5.273535 6 7 8 9 10 6 C 0.000000 7 H 1.094625 0.000000 8 C 1.335422 2.112365 0.000000 9 H 2.134734 3.098369 1.081649 0.000000 10 H 2.127257 2.479794 1.080174 1.804674 0.000000 11 C 3.822812 4.539295 3.393117 3.071322 3.841973 12 H 4.645329 5.359512 3.966065 3.521180 4.216269 13 H 3.132908 3.684165 2.762621 2.780699 3.083449 14 C 4.065196 4.869226 3.933863 3.517052 4.646183 15 H 3.665062 4.410146 3.889994 3.645480 4.736315 16 H 5.021375 5.884436 4.823190 4.240560 5.545888 11 12 13 14 15 11 C 0.000000 12 H 1.081696 0.000000 13 H 1.083422 1.807596 0.000000 14 C 1.327377 2.126192 2.123883 0.000000 15 H 2.124018 3.100689 2.514160 1.083537 0.000000 16 H 2.126029 2.524067 3.100410 1.081595 1.807648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1200156 1.9849178 1.4944927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0926935616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000387 -0.000022 0.000047 Rot= 1.000000 -0.000011 0.000222 0.000011 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714026764343E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.09D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.74D-08 Max=9.87D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126165 0.000013757 -0.000001048 2 1 -0.000025989 0.000008178 0.000002208 3 1 -0.000003973 -0.000008205 0.000004140 4 6 -0.000112693 -0.000010252 0.000026139 5 1 0.000004330 -0.000008278 0.000000822 6 6 -0.000193431 -0.000020610 -0.000091290 7 1 0.000009894 0.000025491 -0.000070501 8 6 -0.000079373 0.000048240 0.000057490 9 1 -0.000034180 -0.000016559 0.000068087 10 1 -0.000006315 0.000012392 -0.000007865 11 6 0.000267287 -0.000214617 0.000016056 12 1 -0.000224482 0.000172909 0.000199661 13 1 0.000248323 0.000095891 -0.000167604 14 6 0.000223352 0.000177904 -0.000011565 15 1 0.000264273 -0.000171794 -0.000197269 16 1 -0.000210858 -0.000104448 0.000172538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267287 RMS 0.000124385 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 = 0.000000527 at pt 159 Maximum DWI gradient std dev = 0.633932436 at pt 142 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27173 NET REACTION COORDINATE UP TO THIS POINT = 10.64611 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777618 1.553257 -0.628193 2 1 0 -0.220982 1.129993 -1.453150 3 1 0 -0.715231 2.630664 -0.581580 4 6 0 -1.474807 0.824682 0.247212 5 1 0 -2.019816 1.310147 1.062923 6 6 0 -1.597204 -0.638451 0.224513 7 1 0 -2.291068 -1.044420 0.967545 8 6 0 -0.943600 -1.453582 -0.607160 9 1 0 -0.244127 -1.110777 -1.357757 10 1 0 -1.061554 -2.527251 -0.594392 11 6 0 2.251907 -0.799059 0.403101 12 1 0 3.020739 -1.443860 -0.000719 13 1 0 1.412931 -1.343891 0.818935 14 6 0 2.324006 0.526305 0.391268 15 1 0 1.548792 1.166422 0.795382 16 1 0 3.157839 1.076372 -0.023205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081457 0.000000 3 H 1.080218 1.804419 0.000000 4 C 1.335376 2.134601 2.127304 0.000000 5 H 2.112353 3.098207 2.479939 1.094576 0.000000 6 C 2.490464 2.799274 3.480628 1.468418 2.162999 7 H 3.403651 3.856566 4.288274 2.163031 2.372059 8 C 3.011489 2.812958 4.090705 2.490505 3.403765 9 H 2.813175 2.242920 3.850035 2.799374 3.856636 10 H 4.090514 3.849605 5.169544 3.480593 4.288424 11 C 3.971773 3.644460 4.640744 4.068075 4.809547 12 H 4.878929 4.386688 5.558472 5.041595 5.841497 13 H 3.909751 3.735257 4.720975 3.656310 4.345941 14 C 3.422573 3.200512 3.822528 3.813235 4.464787 15 H 2.754704 2.861699 3.027512 3.091833 3.581509 16 H 4.010144 3.669339 4.210496 4.647352 5.295512 6 7 8 9 10 6 C 0.000000 7 H 1.094694 0.000000 8 C 1.335409 2.112530 0.000000 9 H 2.134828 3.098613 1.081745 0.000000 10 H 2.127226 2.479948 1.080204 1.804802 0.000000 11 C 3.856598 4.584477 3.414717 3.070501 3.867902 12 H 4.693060 5.414091 4.010467 3.551316 4.265126 13 H 3.148317 3.719056 2.756631 2.745573 3.085597 14 C 4.093941 4.908990 3.948931 3.512041 4.664520 15 H 3.671614 4.434185 3.878603 3.610568 4.731659 16 H 5.060871 5.930425 4.854222 4.258876 5.578139 11 12 13 14 15 11 C 0.000000 12 H 1.081638 0.000000 13 H 1.083348 1.807449 0.000000 14 C 1.327376 2.126179 2.123815 0.000000 15 H 2.123999 3.100641 2.514098 1.083520 0.000000 16 H 2.125956 2.524058 3.100254 1.081498 1.807547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1270268 1.9589802 1.4787677 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9243396611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000358 -0.000020 0.000043 Rot= 1.000000 -0.000025 0.000193 0.000014 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713572941835E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.10D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.45D-07 Max=5.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.73D-08 Max=9.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134264 0.000009889 -0.000021203 2 1 -0.000051201 0.000022581 0.000023204 3 1 -0.000000237 -0.000018949 0.000000495 4 6 -0.000076879 -0.000016506 0.000052859 5 1 0.000029933 -0.000026455 -0.000016816 6 6 -0.000192276 -0.000019200 -0.000099120 7 1 0.000030861 0.000041433 -0.000098179 8 6 -0.000063932 0.000058268 0.000053948 9 1 -0.000054676 -0.000027632 0.000096356 10 1 -0.000002826 0.000022691 -0.000013911 11 6 0.000260332 -0.000179093 0.000028223 12 1 -0.000203229 0.000159762 0.000169188 13 1 0.000209363 0.000071211 -0.000128702 14 6 0.000184616 0.000141152 -0.000012985 15 1 0.000239927 -0.000160016 -0.000167141 16 1 -0.000175511 -0.000079137 0.000133783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260332 RMS 0.000111700 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 = 0.000000409 at pt 171 Maximum DWI gradient std dev = 0.588445034 at pt 156 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27145 NET REACTION COORDINATE UP TO THIS POINT = 10.91756 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788843 1.554864 -0.629754 2 1 0 -0.249512 1.134083 -1.467508 3 1 0 -0.717266 2.631387 -0.575492 4 6 0 -1.477713 0.824656 0.250858 5 1 0 -2.006161 1.307424 1.079129 6 6 0 -1.612171 -0.637296 0.217456 7 1 0 -2.324766 -1.041366 0.943752 8 6 0 -0.947329 -1.453164 -0.604498 9 1 0 -0.229174 -1.111909 -1.338172 10 1 0 -1.073888 -2.525960 -0.599955 11 6 0 2.269709 -0.800671 0.407207 12 1 0 3.053286 -1.445298 0.032713 13 1 0 1.419861 -1.345837 0.799599 14 6 0 2.337746 0.524843 0.389248 15 1 0 1.547784 1.164736 0.763987 16 1 0 3.182669 1.075205 -0.001397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081557 0.000000 3 H 1.080264 1.804552 0.000000 4 C 1.335373 2.134714 2.127301 0.000000 5 H 2.112669 3.098585 2.480302 1.094695 0.000000 6 C 2.490220 2.798880 3.480504 1.468503 2.163249 7 H 3.402262 3.854015 4.287339 2.163248 2.374163 8 C 3.012306 2.815241 4.091128 2.490263 3.402437 9 H 2.815451 2.249805 3.851257 2.798955 3.854115 10 H 4.090875 3.850735 5.169720 3.480457 4.287573 11 C 3.997321 3.688402 4.654755 4.087702 4.814417 12 H 4.919531 4.451106 5.586263 5.072497 5.854099 13 H 3.916056 3.751877 4.719798 3.661706 4.342299 14 C 3.445993 3.242317 3.834234 3.829721 4.467426 15 H 2.748553 2.865447 3.012594 3.087489 3.570743 16 H 4.049422 3.732668 4.238016 4.673924 5.305226 6 7 8 9 10 6 C 0.000000 7 H 1.094792 0.000000 8 C 1.335389 2.112816 0.000000 9 H 2.134928 3.098977 1.081886 0.000000 10 H 2.127195 2.480271 1.080244 1.805006 0.000000 11 C 3.889948 4.631956 3.434913 3.063925 3.894951 12 H 4.738511 5.469607 4.051052 3.572817 4.312965 13 H 3.167671 3.759749 2.754377 2.710001 3.093578 14 C 4.120913 4.949697 3.961283 3.500288 4.682432 15 H 3.678496 4.460476 3.866748 3.572082 4.728080 16 H 5.096180 5.975368 4.879884 4.267448 5.607579 11 12 13 14 15 11 C 0.000000 12 H 1.081564 0.000000 13 H 1.083244 1.807231 0.000000 14 C 1.327381 2.126163 2.123757 0.000000 15 H 2.123981 3.100576 2.514082 1.083481 0.000000 16 H 2.125880 2.524052 3.100086 1.081387 1.807395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1323923 1.9354848 1.4645331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7670895470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000310 -0.000018 0.000038 Rot= 1.000000 -0.000042 0.000160 0.000018 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713129201589E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.12D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=9.50D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.45D-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 -0.000151209 -0.000007434 -0.000037955 2 1 -0.000096674 0.000049968 0.000073575 3 1 0.000005427 -0.000038188 -0.000006794 4 6 -0.000034824 -0.000015325 0.000079483 5 1 0.000074210 -0.000061341 -0.000061712 6 6 -0.000199986 -0.000012796 -0.000108746 7 1 0.000065200 0.000067389 -0.000140986 8 6 -0.000043891 0.000073481 0.000053362 9 1 -0.000089745 -0.000045592 0.000140560 10 1 0.000003438 0.000040372 -0.000022274 11 6 0.000258732 -0.000133305 0.000043405 12 1 -0.000171748 0.000143178 0.000139696 13 1 0.000161402 0.000044443 -0.000090464 14 6 0.000144476 0.000092023 -0.000019163 15 1 0.000205859 -0.000144996 -0.000137751 16 1 -0.000130671 -0.000051879 0.000095765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258732 RMS 0.000104102 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 = 0.000000318 at pt 31 Maximum DWI gradient std dev = 0.509748028 at pt 166 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27118 NET REACTION COORDINATE UP TO THIS POINT = 11.18874 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800745 1.556997 -0.632125 2 1 0 -0.285024 1.139887 -1.486597 3 1 0 -0.717431 2.632205 -0.568392 4 6 0 -1.477135 0.824274 0.256030 5 1 0 -1.982906 1.302873 1.100909 6 6 0 -1.626794 -0.635948 0.209139 7 1 0 -2.361192 -1.037121 0.915188 8 6 0 -0.949703 -1.452920 -0.601579 9 1 0 -0.209806 -1.113885 -1.314631 10 1 0 -1.086888 -2.524444 -0.607515 11 6 0 2.286068 -0.802383 0.412385 12 1 0 3.082307 -1.446071 0.064176 13 1 0 1.428667 -1.348662 0.786025 14 6 0 2.348676 0.523278 0.386476 15 1 0 1.546016 1.162190 0.734788 16 1 0 3.201370 1.074688 0.014974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081698 0.000000 3 H 1.080313 1.804741 0.000000 4 C 1.335367 2.134828 2.127307 0.000000 5 H 2.113171 3.099122 2.480951 1.094844 0.000000 6 C 2.489797 2.798117 3.480276 1.468620 2.163585 7 H 3.399797 3.849469 4.285663 2.163524 2.377639 8 C 3.013755 2.819167 4.091857 2.489837 3.400055 9 H 2.819332 2.261575 3.853277 2.798135 3.849603 10 H 4.091533 3.852673 5.170015 3.480217 4.286014 11 C 4.023194 3.740195 4.666832 4.102701 4.809399 12 H 4.957958 4.520066 5.609856 5.097037 5.855587 13 H 3.927376 3.780797 4.720962 3.666910 4.332277 14 C 3.467705 3.290134 3.841921 3.839849 4.458788 15 H 2.744379 2.878846 2.997067 3.079421 3.550652 16 H 4.082682 3.796566 4.257133 4.691399 5.301702 6 7 8 9 10 6 C 0.000000 7 H 1.094891 0.000000 8 C 1.335349 2.113237 0.000000 9 H 2.134982 3.099426 1.082051 0.000000 10 H 2.127166 2.480847 1.080286 1.805259 0.000000 11 C 3.921670 4.680271 3.452757 3.051066 3.922055 12 H 4.780475 5.524775 4.086610 3.584615 4.358468 13 H 3.190078 3.804835 2.755532 2.674410 3.106836 14 C 4.144830 4.989713 3.970002 3.481365 4.698906 15 H 3.684607 4.487292 3.853997 3.530375 4.724958 16 H 5.125928 6.017659 4.899015 4.265422 5.632974 11 12 13 14 15 11 C 0.000000 12 H 1.081471 0.000000 13 H 1.083127 1.806954 0.000000 14 C 1.327392 2.126130 2.123727 0.000000 15 H 2.123952 3.100474 2.514115 1.083418 0.000000 16 H 2.125819 2.524049 3.099939 1.081274 1.807204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1361350 1.9154196 1.4523301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6289051938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000249 -0.000015 0.000034 Rot= 1.000000 -0.000059 0.000124 0.000020 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712665121662E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.15D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.41D-07 Max=5.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=1.22D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.71D-08 Max=9.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=1.39D-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 -0.000177703 -0.000034999 -0.000047946 2 1 -0.000153446 0.000085461 0.000146715 3 1 0.000011480 -0.000062016 -0.000016883 4 6 0.000010717 -0.000005364 0.000099855 5 1 0.000129056 -0.000107066 -0.000128610 6 6 -0.000213211 0.000000032 -0.000118009 7 1 0.000106510 0.000097764 -0.000188018 8 6 -0.000022494 0.000088268 0.000054277 9 1 -0.000132467 -0.000066377 0.000189066 10 1 0.000011435 0.000061867 -0.000031042 11 6 0.000260769 -0.000079270 0.000063118 12 1 -0.000129203 0.000120487 0.000111015 13 1 0.000110626 0.000019911 -0.000055505 14 6 0.000108769 0.000032075 -0.000030282 15 1 0.000161232 -0.000123834 -0.000108741 16 1 -0.000082068 -0.000026940 0.000060989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260769 RMS 0.000107204 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 = 0.000000411 at pt 35 Maximum DWI gradient std dev = 0.427143705 at pt 160 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27135 NET REACTION COORDINATE UP TO THIS POINT = 11.46009 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812956 1.559694 -0.634906 2 1 0 -0.325630 1.147496 -1.508374 3 1 0 -0.716054 2.633121 -0.560635 4 6 0 -1.473584 0.823519 0.262166 5 1 0 -1.952062 1.296329 1.126139 6 6 0 -1.640626 -0.634382 0.199866 7 1 0 -2.398581 -1.031459 0.883046 8 6 0 -0.950934 -1.452937 -0.598415 9 1 0 -0.187618 -1.116900 -1.288034 10 1 0 -1.099992 -2.522766 -0.616510 11 6 0 2.300863 -0.804146 0.418425 12 1 0 3.107878 -1.446125 0.092888 13 1 0 1.438895 -1.352272 0.778308 14 6 0 2.356820 0.521607 0.383020 15 1 0 1.543335 1.158775 0.708460 16 1 0 3.214293 1.074775 0.025652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081823 0.000000 3 H 1.080348 1.804916 0.000000 4 C 1.335336 2.134847 2.127326 0.000000 5 H 2.113812 3.099692 2.481922 1.094961 0.000000 6 C 2.489147 2.796853 3.479910 1.468760 2.163935 7 H 3.395948 3.842377 4.283020 2.163805 2.382660 8 C 3.016010 2.825116 4.092978 2.489178 3.396292 9 H 2.825204 2.279273 3.856295 2.796793 3.842546 10 H 4.092579 3.855630 5.170465 3.479836 4.283495 11 C 4.048840 3.797358 4.677088 4.113412 4.795854 12 H 4.993753 4.591284 5.629370 5.115636 5.847363 13 H 3.943039 3.819857 4.724398 3.671921 4.316788 14 C 3.487302 3.341354 3.845976 3.844184 4.440594 15 H 2.741801 2.899572 2.981466 3.068123 3.522950 16 H 4.109771 3.858702 4.268466 4.700560 5.286906 6 7 8 9 10 6 C 0.000000 7 H 1.094944 0.000000 8 C 1.335275 2.113777 0.000000 9 H 2.134925 3.099879 1.082196 0.000000 10 H 2.127146 2.481733 1.080315 1.805501 0.000000 11 C 3.951193 4.727824 3.468296 3.033538 3.948488 12 H 4.818575 5.578297 4.117269 3.588262 4.400974 13 H 3.214563 3.852287 2.759852 2.640211 3.124344 14 C 4.165264 5.027512 3.975333 3.457064 4.713472 15 H 3.689402 4.512905 3.840617 3.487246 4.721914 16 H 5.149933 6.056047 4.912017 4.254669 5.654002 11 12 13 14 15 11 C 0.000000 12 H 1.081382 0.000000 13 H 1.083026 1.806685 0.000000 14 C 1.327405 2.126085 2.123737 0.000000 15 H 2.123918 3.100360 2.514189 1.083352 0.000000 16 H 2.125787 2.524041 3.099853 1.081189 1.807037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1385365 1.8987431 1.4420955 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5109746925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000189 -0.000013 0.000032 Rot= 1.000000 -0.000070 0.000089 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712155981780E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.15D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.38D-07 Max=5.58D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=1.21D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.70D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.07D-09 Max=1.29D-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 -0.000208260 -0.000059429 -0.000050095 2 1 -0.000200379 0.000116224 0.000216416 3 1 0.000015479 -0.000081486 -0.000026286 4 6 0.000053694 0.000008243 0.000110570 5 1 0.000175180 -0.000147339 -0.000193783 6 6 -0.000224617 0.000015863 -0.000126685 7 1 0.000141234 0.000121922 -0.000222427 8 6 -0.000004509 0.000095737 0.000056144 9 1 -0.000167979 -0.000082468 0.000223726 10 1 0.000018478 0.000079368 -0.000037287 11 6 0.000263449 -0.000029332 0.000086070 12 1 -0.000086693 0.000096636 0.000087458 13 1 0.000070633 0.000003370 -0.000028997 14 6 0.000080744 -0.000025920 -0.000044884 15 1 0.000116915 -0.000101237 -0.000084510 16 1 -0.000043370 -0.000010153 0.000034569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263449 RMS 0.000118194 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 = 0.000000540 at pt 33 Maximum DWI gradient std dev = 0.419509151 at pt 146 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27175 NET REACTION COORDINATE UP TO THIS POINT = 11.73184 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825331 1.562954 -0.637751 2 1 0 -0.369428 1.156812 -1.530897 3 1 0 -0.713808 2.634168 -0.552628 4 6 0 -1.467944 0.822431 0.268675 5 1 0 -1.916220 1.287883 1.152670 6 6 0 -1.653484 -0.632597 0.190002 7 1 0 -2.435366 -1.024377 0.848822 8 6 0 -0.951495 -1.453241 -0.595120 9 1 0 -0.164512 -1.120949 -1.259661 10 1 0 -1.112867 -2.520986 -0.626350 11 6 0 2.314481 -0.805939 0.425169 12 1 0 3.130882 -1.445530 0.119120 13 1 0 1.450253 -1.356506 0.775567 14 6 0 2.362765 0.519798 0.379019 15 1 0 1.539855 1.154552 0.684743 16 1 0 3.222702 1.075301 0.031466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081901 0.000000 3 H 1.080362 1.805045 0.000000 4 C 1.335266 2.134715 2.127358 0.000000 5 H 2.114547 3.100206 2.483207 1.095009 0.000000 6 C 2.488264 2.795045 3.479402 1.468917 2.164255 7 H 3.390633 3.832590 4.279342 2.164064 2.389222 8 C 3.019133 2.833171 4.094534 2.488280 3.391050 9 H 2.833159 2.302988 3.860379 2.794901 3.832792 10 H 4.094066 3.859678 5.171102 3.479308 4.279927 11 C 4.074294 3.857714 4.686252 4.121022 4.776210 12 H 5.027470 4.663359 5.645957 5.129836 5.832067 13 H 3.962196 3.866236 4.729983 3.677033 4.297457 14 C 3.505132 3.393884 3.847574 3.844229 4.415677 15 H 2.740417 2.924796 2.966369 3.054549 3.490155 16 H 4.131855 3.918038 4.274031 4.703443 5.264106 6 7 8 9 10 6 C 0.000000 7 H 1.094931 0.000000 8 C 1.335163 2.114418 0.000000 9 H 2.134725 3.100291 1.082302 0.000000 10 H 2.127137 2.482937 1.080323 1.805704 0.000000 11 C 3.978706 4.773704 3.482326 3.013850 3.974141 12 H 4.853457 5.629649 4.144394 3.586922 4.440916 13 H 3.240388 3.900475 2.767044 2.608660 3.144991 14 C 4.182583 5.062337 3.978209 3.429934 4.726220 15 H 3.692707 4.536191 3.826938 3.444340 4.718631 16 H 5.169066 6.090193 4.920372 4.238365 5.671258 11 12 13 14 15 11 C 0.000000 12 H 1.081320 0.000000 13 H 1.082956 1.806478 0.000000 14 C 1.327418 2.126045 2.123781 0.000000 15 H 2.123900 3.100278 2.514297 1.083310 0.000000 16 H 2.125778 2.524026 3.099831 1.081142 1.806939 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1399501 1.8846541 1.4333323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4088494273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000142 -0.000012 0.000033 Rot= 1.000000 -0.000073 0.000061 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.711595658947E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.16D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.33D-07 Max=5.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=1.20D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.69D-08 Max=7.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=1.16D-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 -0.000236633 -0.000072651 -0.000045385 2 1 -0.000226151 0.000135167 0.000266144 3 1 0.000016440 -0.000091952 -0.000032789 4 6 0.000089119 0.000021075 0.000111701 5 1 0.000202046 -0.000172748 -0.000241860 6 6 -0.000228670 0.000030998 -0.000133758 7 1 0.000162331 0.000134554 -0.000236956 8 6 0.000006928 0.000094041 0.000057811 9 1 -0.000188397 -0.000090309 0.000236778 10 1 0.000022971 0.000088741 -0.000039846 11 6 0.000266039 0.000008564 0.000108818 12 1 -0.000055603 0.000078837 0.000072041 13 1 0.000047592 -0.000004523 -0.000012157 14 6 0.000058990 -0.000073090 -0.000059993 15 1 0.000084207 -0.000084395 -0.000068335 16 1 -0.000021207 -0.000002311 0.000017787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266144 RMS 0.000128191 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 = 0.000000632 at pt 29 Maximum DWI gradient std dev = 0.411467062 at pt 132 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27201 NET REACTION COORDINATE UP TO THIS POINT = 12.00385 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837901 1.566788 -0.640428 2 1 0 -0.415054 1.167707 -1.552858 3 1 0 -0.711393 2.635426 -0.544635 4 6 0 -1.461027 0.821081 0.275150 5 1 0 -1.877515 1.277764 1.179023 6 6 0 -1.665363 -0.630606 0.179837 7 1 0 -2.470553 -1.016031 0.813745 8 6 0 -0.951827 -1.453799 -0.591846 9 1 0 -0.141940 -1.125884 -1.230663 10 1 0 -1.125373 -2.519139 -0.636614 11 6 0 2.327497 -0.807788 0.432591 12 1 0 3.152494 -1.444375 0.143923 13 1 0 1.462630 -1.361278 0.776605 14 6 0 2.367163 0.517780 0.374528 15 1 0 1.535634 1.149512 0.662647 16 1 0 3.227922 1.076092 0.033625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081939 0.000000 3 H 1.080356 1.805140 0.000000 4 C 1.335159 2.134437 2.127404 0.000000 5 H 2.115357 3.100657 2.484771 1.094992 0.000000 6 C 2.487181 2.792747 3.478777 1.469093 2.164546 7 H 3.383952 3.820287 4.274691 2.164303 2.397210 8 C 3.023125 2.843231 4.096560 2.487176 3.384422 9 H 2.843100 2.332157 3.865535 2.792514 3.820514 10 H 4.096029 3.864827 5.171981 3.478656 4.275363 11 C 4.099966 3.919971 4.695268 4.126853 4.752769 12 H 5.060193 4.735972 5.661140 5.141409 5.812268 13 H 3.984218 3.917634 4.737688 3.682651 4.275868 14 C 3.521787 3.446440 3.847959 3.841472 4.386579 15 H 2.739670 2.951945 2.952050 3.039408 3.454371 16 H 4.150426 3.974493 4.275991 4.702085 5.236228 6 7 8 9 10 6 C 0.000000 7 H 1.094862 0.000000 8 C 1.335018 2.115149 0.000000 9 H 2.134391 3.100663 1.082374 0.000000 10 H 2.127143 2.484429 1.080311 1.805878 0.000000 11 C 4.004772 4.817668 3.495821 2.994280 3.999279 12 H 4.886231 5.678979 4.169759 3.583883 4.479342 13 H 3.267162 3.948481 2.776836 2.580538 3.167900 14 C 4.197375 5.094015 3.979535 3.402038 4.737415 15 H 3.694361 4.556528 3.812931 3.402397 4.714663 16 H 5.184441 6.120309 4.925633 4.219371 5.685604 11 12 13 14 15 11 C 0.000000 12 H 1.081292 0.000000 13 H 1.082909 1.806331 0.000000 14 C 1.327432 2.126023 2.123842 0.000000 15 H 2.123911 3.100251 2.514435 1.083299 0.000000 16 H 2.125781 2.524006 3.099846 1.081126 1.806902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1406483 1.8722095 1.4254708 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3165726429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000109 -0.000011 0.000036 Rot= 1.000000 -0.000071 0.000039 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.710997823424E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.17D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.27D-07 Max=5.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.19D-07 Max=8.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.67D-08 Max=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258753 -0.000076025 -0.000034614 2 1 -0.000231953 0.000142938 0.000295661 3 1 0.000014749 -0.000094200 -0.000036398 4 6 0.000113541 0.000032687 0.000103673 5 1 0.000210387 -0.000183668 -0.000272469 6 6 -0.000222728 0.000043697 -0.000136081 7 1 0.000171279 0.000136681 -0.000234044 8 6 0.000011296 0.000085921 0.000057127 9 1 -0.000195077 -0.000090906 0.000231157 10 1 0.000025112 0.000090710 -0.000039238 11 6 0.000268648 0.000037337 0.000128108 12 1 -0.000038361 0.000069768 0.000063810 13 1 0.000037557 -0.000006953 -0.000002371 14 6 0.000040798 -0.000111676 -0.000072925 15 1 0.000065478 -0.000076090 -0.000059439 16 1 -0.000011974 -0.000000219 0.000008044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295661 RMS 0.000133215 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 = 0.000000671 at pt 27 Maximum DWI gradient std dev = 0.408040204 at pt 262 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27212 NET REACTION COORDINATE UP TO THIS POINT = 12.27596 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850768 1.571235 -0.642788 2 1 0 -0.461566 1.180084 -1.573455 3 1 0 -0.709455 2.637027 -0.536787 4 6 0 -1.453475 0.819554 0.281337 5 1 0 -1.837555 1.266252 1.204271 6 6 0 -1.676299 -0.628432 0.169589 7 1 0 -2.503533 -1.006674 0.778767 8 6 0 -0.952235 -1.454544 -0.588755 9 1 0 -0.120853 -1.131480 -1.202003 10 1 0 -1.137441 -2.517237 -0.647030 11 6 0 2.340465 -0.809751 0.440779 12 1 0 3.173820 -1.442692 0.168577 13 1 0 1.476086 -1.366618 0.780428 14 6 0 2.370501 0.515443 0.369497 15 1 0 1.530620 1.143521 0.640951 16 1 0 3.230930 1.077013 0.033146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081951 0.000000 3 H 1.080333 1.805218 0.000000 4 C 1.335023 2.134038 2.127463 0.000000 5 H 2.116221 3.101054 2.486547 1.094926 0.000000 6 C 2.485959 2.790074 3.478071 1.469287 2.164809 7 H 3.376102 3.805850 4.269187 2.164525 2.406403 8 C 3.027961 2.855110 4.099097 2.485925 3.376606 9 H 2.854850 2.365881 3.871771 2.789752 3.806093 10 H 4.098512 3.871079 5.173177 3.477919 4.269926 11 C 4.126400 3.983460 4.705096 4.132074 4.727426 12 H 5.093072 4.809331 5.676396 5.151925 5.790071 13 H 4.008837 3.972524 4.747717 3.689277 4.253453 14 C 3.537795 3.498202 3.848194 3.837062 4.355261 15 H 2.738965 2.978881 2.938633 3.023094 3.417161 16 H 4.166701 4.028190 4.276108 4.698035 5.205467 6 7 8 9 10 6 C 0.000000 7 H 1.094751 0.000000 8 C 1.334847 2.115947 0.000000 9 H 2.133949 3.100999 1.082423 0.000000 10 H 2.127162 2.486142 1.080285 1.806037 0.000000 11 C 4.029989 4.859766 3.509639 2.976630 4.024260 12 H 4.917995 5.726673 4.195000 3.581929 4.517393 13 H 3.294780 3.995864 2.789110 2.556469 3.192504 14 C 4.210108 5.122553 3.979908 3.374732 4.747224 15 H 3.694094 4.573480 3.798247 3.361469 4.709416 16 H 5.196928 6.146688 4.928936 4.199701 5.697714 11 12 13 14 15 11 C 0.000000 12 H 1.081291 0.000000 13 H 1.082873 1.806225 0.000000 14 C 1.327450 2.126025 2.123911 0.000000 15 H 2.123956 3.100281 2.514603 1.083315 0.000000 16 H 2.125788 2.523989 3.099878 1.081125 1.806905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1407880 1.8606200 1.4180402 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2288996425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000085 -0.000013 0.000040 Rot= 1.000000 -0.000064 0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.710388333829E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.08D-05 Max=2.33D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.17D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.19D-07 Max=5.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.17D-07 Max=8.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.65D-08 Max=7.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.00D-09 Max=1.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272000 -0.000074034 -0.000018239 2 1 -0.000222449 0.000142018 0.000308905 3 1 0.000011174 -0.000090233 -0.000037633 4 6 0.000124516 0.000044559 0.000086669 5 1 0.000204026 -0.000182947 -0.000289079 6 6 -0.000206055 0.000053092 -0.000130562 7 1 0.000171016 0.000130650 -0.000217991 8 6 0.000010062 0.000074953 0.000052197 9 1 -0.000191161 -0.000086194 0.000212065 10 1 0.000025580 0.000087204 -0.000036309 11 6 0.000270464 0.000064113 0.000141615 12 1 -0.000032508 0.000068742 0.000060385 13 1 0.000034494 -0.000006762 0.000003024 14 6 0.000024484 -0.000148490 -0.000082147 15 1 0.000058160 -0.000075718 -0.000055533 16 1 -0.000009803 -0.000000952 0.000002636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308905 RMS 0.000133154 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 = 0.000000658 at pt 25 Maximum DWI gradient std dev = 0.406139496 at pt 131 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27213 NET REACTION COORDINATE UP TO THIS POINT = 12.54809 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864048 1.576352 -0.644721 2 1 0 -0.508160 1.193861 -1.592161 3 1 0 -0.708622 2.639142 -0.529134 4 6 0 -1.445835 0.817957 0.287065 5 1 0 -1.797731 1.253700 1.227776 6 6 0 -1.686296 -0.626104 0.159460 7 1 0 -2.533815 -0.996658 0.744757 8 6 0 -0.952885 -1.455365 -0.586022 9 1 0 -0.101876 -1.137430 -1.174581 10 1 0 -1.148949 -2.515270 -0.657391 11 6 0 2.353861 -0.811908 0.449890 12 1 0 3.195807 -1.440460 0.194378 13 1 0 1.490757 -1.372640 0.786303 14 6 0 2.373105 0.512631 0.363796 15 1 0 1.524671 1.136319 0.618405 16 1 0 3.232385 1.077947 0.030776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081942 0.000000 3 H 1.080297 1.805284 0.000000 4 C 1.334864 2.133548 2.127529 0.000000 5 H 2.117099 3.101390 2.488441 1.094824 0.000000 6 C 2.484675 2.787195 3.477333 1.469496 2.165036 7 H 3.367366 3.789834 4.263001 2.164720 2.416451 8 C 3.033585 2.868535 4.102181 2.484607 3.367886 9 H 2.868147 2.402990 3.879078 2.786786 3.790085 10 H 4.101548 3.878409 5.174776 3.477145 4.263790 11 C 4.154142 4.047746 4.716677 4.137712 4.701867 12 H 5.127149 4.883722 5.693083 5.162739 5.767307 13 H 4.036023 4.029850 4.760466 3.697503 4.231632 14 C 3.553557 3.548456 3.849210 3.831895 4.323369 15 H 2.737716 3.003717 2.926246 3.005835 3.379862 16 H 4.181562 4.079098 4.275788 4.692443 5.173564 6 7 8 9 10 6 C 0.000000 7 H 1.094610 0.000000 8 C 1.334656 2.116772 0.000000 9 H 2.133426 3.101291 1.082451 0.000000 10 H 2.127189 2.487982 1.080247 1.806181 0.000000 11 C 4.054842 4.900046 3.524446 2.962350 4.049344 12 H 4.949679 5.773079 4.221480 3.583377 4.556054 13 H 3.323238 4.042309 2.803837 2.537099 3.218369 14 C 4.221044 5.147908 3.979620 3.348857 4.755615 15 H 3.691487 4.586596 3.782295 3.321203 4.702127 16 H 5.207089 6.169507 4.930983 4.180679 5.707965 11 12 13 14 15 11 C 0.000000 12 H 1.081313 0.000000 13 H 1.082840 1.806148 0.000000 14 C 1.327474 2.126054 2.123982 0.000000 15 H 2.124040 3.100369 2.514800 1.083353 0.000000 16 H 2.125797 2.523981 3.099915 1.081132 1.806932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1404644 1.8492822 1.4106914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1417867218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000069 -0.000015 0.000045 Rot= 1.000000 -0.000054 0.000016 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709796497509E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.17D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.11D-07 Max=5.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.16D-07 Max=8.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.63D-08 Max=7.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=1.05D-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 -0.000274975 -0.000069977 0.000002414 2 1 -0.000201577 0.000133941 0.000307359 3 1 0.000006449 -0.000081371 -0.000036627 4 6 0.000121632 0.000057866 0.000062088 5 1 0.000186116 -0.000172283 -0.000292453 6 6 -0.000179850 0.000058461 -0.000116589 7 1 0.000162303 0.000117899 -0.000191892 8 6 0.000006110 0.000063811 0.000042550 9 1 -0.000177952 -0.000077344 0.000183486 10 1 0.000024715 0.000079448 -0.000031747 11 6 0.000270207 0.000094770 0.000147492 12 1 -0.000036377 0.000075135 0.000060057 13 1 0.000034679 -0.000005389 0.000005398 14 6 0.000009163 -0.000189314 -0.000086708 15 1 0.000060404 -0.000082659 -0.000054960 16 1 -0.000011048 -0.000002995 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307359 RMS 0.000128910 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 = 0.000000599 at pt 25 Maximum DWI gradient std dev = 0.406701071 at pt 131 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27209 NET REACTION COORDINATE UP TO THIS POINT = 12.82019 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877837 1.582187 -0.646142 2 1 0 -0.553965 1.208894 -1.608580 3 1 0 -0.709544 2.641969 -0.521704 4 6 0 -1.438663 0.816428 0.292200 5 1 0 -1.759512 1.240588 1.249015 6 6 0 -1.695289 -0.623668 0.149684 7 1 0 -2.560883 -0.986481 0.712654 8 6 0 -0.953798 -1.456086 -0.583829 9 1 0 -0.085425 -1.143272 -1.149330 10 1 0 -1.159610 -2.513194 -0.667503 11 6 0 2.368058 -0.814362 0.460095 12 1 0 3.219225 -1.437614 0.222598 13 1 0 1.506754 -1.379518 0.793609 14 6 0 2.375186 0.509135 0.357249 15 1 0 1.517601 1.127529 0.593744 16 1 0 3.232751 1.078759 0.027128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081909 0.000000 3 H 1.080253 1.805328 0.000000 4 C 1.334690 2.132999 2.127594 0.000000 5 H 2.117938 3.101644 2.490331 1.094692 0.000000 6 C 2.483418 2.784313 3.476614 1.469709 2.165203 7 H 3.358128 3.772999 4.256377 2.164865 2.426874 8 C 3.039861 2.883071 4.105797 2.483312 3.358652 9 H 2.882575 2.441951 3.887349 2.783825 3.773250 10 H 4.105118 3.886691 5.176825 3.476389 4.257206 11 C 4.183663 4.112323 4.730939 4.144730 4.677825 12 H 5.163315 4.959252 5.712461 5.175082 5.745792 13 H 4.065815 4.088637 4.776441 3.707974 4.211989 14 C 3.569368 3.596397 3.851895 3.826762 4.292551 15 H 2.735352 3.024605 2.915120 2.987844 3.343894 16 H 4.195672 4.126947 4.276275 4.686277 5.142167 6 7 8 9 10 6 C 0.000000 7 H 1.094450 0.000000 8 C 1.334455 2.117574 0.000000 9 H 2.132859 3.101525 1.082458 0.000000 10 H 2.127217 2.489829 1.080202 1.806299 0.000000 11 C 4.079645 4.938407 3.540665 2.952627 4.074549 12 H 4.981995 5.818361 4.250269 3.590200 4.596015 13 H 3.352466 4.087383 2.820906 2.523065 3.244929 14 C 4.230259 5.169908 3.978675 3.324881 4.762286 15 H 3.685993 4.595346 3.764247 3.280935 4.691808 16 H 5.215252 6.188809 4.932129 4.163143 5.716421 11 12 13 14 15 11 C 0.000000 12 H 1.081358 0.000000 13 H 1.082809 1.806097 0.000000 14 C 1.327506 2.126115 2.124051 0.000000 15 H 2.124166 3.100522 2.515025 1.083417 0.000000 16 H 2.125809 2.523990 3.099949 1.081143 1.806979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1398008 1.8377467 1.4031861 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0524417068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000059 -0.000020 0.000050 Rot= 1.000000 -0.000039 0.000012 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709247557552E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.17D-06 Max=2.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.01D-07 Max=5.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.15D-07 Max=8.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.61D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.05D-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 -0.000267894 -0.000064891 0.000024763 2 1 -0.000172589 0.000119322 0.000289740 3 1 0.000001344 -0.000068345 -0.000033108 4 6 0.000107096 0.000072294 0.000033084 5 1 0.000159302 -0.000152366 -0.000280243 6 6 -0.000147164 0.000059215 -0.000096723 7 1 0.000144248 0.000099338 -0.000158280 8 6 0.000002786 0.000054157 0.000029567 9 1 -0.000155269 -0.000064926 0.000148577 10 1 0.000022527 0.000068063 -0.000026169 11 6 0.000267093 0.000132868 0.000144180 12 1 -0.000050474 0.000089472 0.000061894 13 1 0.000036533 -0.000003556 0.000005361 14 6 -0.000005886 -0.000237687 -0.000085713 15 1 0.000072527 -0.000097391 -0.000056811 16 1 -0.000014181 -0.000005569 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289740 RMS 0.000121891 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 = 0.000000504 at pt 25 Maximum DWI gradient std dev = 0.411705167 at pt 130 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27201 NET REACTION COORDINATE UP TO THIS POINT = 13.09219 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892188 1.588742 -0.647001 2 1 0 -0.597927 1.224886 -1.622405 3 1 0 -0.712885 2.645696 -0.514562 4 6 0 -1.432578 0.815151 0.296637 5 1 0 -1.724599 1.227579 1.267532 6 6 0 -1.703149 -0.621189 0.140553 7 1 0 -2.584174 -0.976816 0.683486 8 6 0 -0.954802 -1.456438 -0.582336 9 1 0 -0.071685 -1.148320 -1.127174 10 1 0 -1.168874 -2.510913 -0.677148 11 6 0 2.383262 -0.817234 0.471503 12 1 0 3.244572 -1.434069 0.254367 13 1 0 1.524058 -1.387454 0.801695 14 6 0 2.376880 0.504697 0.349675 15 1 0 1.509259 1.116686 0.565779 16 1 0 3.232393 1.079273 0.022787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081847 0.000000 3 H 1.080205 1.805334 0.000000 4 C 1.334510 2.132427 2.127651 0.000000 5 H 2.118675 3.101795 2.492083 1.094537 0.000000 6 C 2.482276 2.781642 3.475966 1.469913 2.165292 7 H 3.348896 3.756302 4.249663 2.164942 2.437076 8 C 3.046510 2.898035 4.109820 2.482132 3.349411 9 H 2.897464 2.480784 3.896278 2.781093 3.756545 10 H 4.109092 3.895599 5.179284 3.475701 4.250522 11 C 4.215251 4.176385 4.748720 4.154021 4.657193 12 H 5.202175 5.035585 5.735608 5.190039 5.727437 13 H 4.098134 4.147698 4.796118 3.721323 4.196329 14 C 3.585431 3.641050 3.857128 3.822455 4.264640 15 H 2.731414 3.039752 2.905673 2.969472 3.310981 16 H 4.209553 4.171236 4.278743 4.680460 5.113038 6 7 8 9 10 6 C 0.000000 7 H 1.094282 0.000000 8 C 1.334254 2.118301 0.000000 9 H 2.132292 3.101693 1.082441 0.000000 10 H 2.127238 2.491556 1.080155 1.806380 0.000000 11 C 4.104475 4.974518 3.558346 2.948245 4.099466 12 H 5.015344 5.862380 4.281976 3.603869 4.637438 13 H 3.382179 4.130395 2.839902 2.514779 3.271242 14 C 4.237686 5.188291 3.976782 3.302880 4.766617 15 H 3.677036 4.599217 3.743091 3.239710 4.677258 16 H 5.221591 6.204553 4.932404 4.147471 5.722806 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 H 1.082779 1.806076 0.000000 14 C 1.327548 2.126213 2.124114 0.000000 15 H 2.124338 3.100747 2.515271 1.083511 0.000000 16 H 2.125819 2.524017 3.099976 1.081155 1.807050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1390573 1.8257201 1.3954087 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9596291257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000056 -0.000027 0.000054 Rot= 1.000000 -0.000020 0.000014 -0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708756963441E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.46D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.17D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.16D-06 Max=2.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.91D-07 Max=5.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.14D-07 Max=8.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.59D-08 Max=7.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=1.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252559 -0.000057607 0.000045174 2 1 -0.000138888 0.000098919 0.000254409 3 1 -0.000003415 -0.000052084 -0.000026889 4 6 0.000085166 0.000085503 0.000004330 5 1 0.000126678 -0.000124294 -0.000249477 6 6 -0.000112151 0.000055002 -0.000075986 7 1 0.000116814 0.000076505 -0.000120570 8 6 0.000002801 0.000047083 0.000016121 9 1 -0.000123934 -0.000049724 0.000111016 10 1 0.000019056 0.000053763 -0.000020261 11 6 0.000261260 0.000178404 0.000131048 12 1 -0.000076487 0.000112576 0.000065094 13 1 0.000039836 -0.000001780 0.000003364 14 6 -0.000021281 -0.000293514 -0.000078511 15 1 0.000096090 -0.000120652 -0.000060262 16 1 -0.000018988 -0.000008101 0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293514 RMS 0.000114443 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 = 0.000000402 at pt 29 Maximum DWI gradient std dev = 0.409892439 at pt 174 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27187 NET REACTION COORDINATE UP TO THIS POINT = 13.36407 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907081 1.595938 -0.647303 2 1 0 -0.638870 1.241340 -1.633468 3 1 0 -0.719223 2.650451 -0.507829 4 6 0 -1.428213 0.814338 0.300310 5 1 0 -1.694803 1.215476 1.282991 6 6 0 -1.709716 -0.618747 0.132370 7 1 0 -2.603203 -0.968453 0.658191 8 6 0 -0.955503 -1.456077 -0.581615 9 1 0 -0.060511 -1.151697 -1.108823 10 1 0 -1.175901 -2.508289 -0.686075 11 6 0 2.399423 -0.820645 0.484057 12 1 0 3.271856 -1.429756 0.290318 13 1 0 1.542432 -1.396625 0.809877 14 6 0 2.378274 0.499046 0.340971 15 1 0 1.499669 1.103332 0.533730 16 1 0 3.231587 1.079279 0.018302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081757 0.000000 3 H 1.080159 1.805302 0.000000 4 C 1.334334 2.131875 2.127691 0.000000 5 H 2.119266 3.101837 2.493581 1.094369 0.000000 6 C 2.481319 2.779356 3.475427 1.470095 2.165300 7 H 3.340246 3.740788 4.243284 2.164954 2.446450 8 C 3.053105 2.912509 4.113982 2.481135 3.340736 9 H 2.911902 2.517216 3.905307 2.778768 3.741014 10 H 4.113204 3.904571 5.181981 3.475121 4.244162 11 C 4.248861 4.238741 4.770566 4.166261 4.641850 12 H 5.243804 5.111702 5.763146 5.208331 5.714049 13 H 4.132665 4.205577 4.819779 3.738014 4.186478 14 C 3.601863 3.681382 3.865682 3.819739 4.241536 15 H 2.725792 3.047810 2.898604 2.951355 3.283080 16 H 4.223570 4.211300 4.284192 4.675838 5.087956 6 7 8 9 10 6 C 0.000000 7 H 1.094121 0.000000 8 C 1.334067 2.118918 0.000000 9 H 2.131777 3.101806 1.082408 0.000000 10 H 2.127247 2.493058 1.080110 1.806420 0.000000 11 C 4.129101 5.007838 3.577005 2.949261 4.123141 12 H 5.049628 5.904613 4.316426 3.624857 4.679650 13 H 3.411829 4.170448 2.859977 2.512137 3.295907 14 C 4.243187 5.202817 3.973379 3.282458 4.767709 15 H 3.664259 4.597972 3.717854 3.196450 4.657296 16 H 5.226163 6.216707 4.931496 4.133470 5.726495 11 12 13 14 15 11 C 0.000000 12 H 1.081523 0.000000 13 H 1.082749 1.806086 0.000000 14 C 1.327593 2.126343 2.124164 0.000000 15 H 2.124550 3.101038 2.515526 1.083635 0.000000 16 H 2.125825 2.524059 3.099990 1.081170 1.807148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1386891 1.8131130 1.3873945 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8640847427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000058 -0.000036 0.000056 Rot= 1.000000 0.000001 0.000022 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708327751879E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.46D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.19D-05 Max=2.55D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.15D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.82D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.14D-07 Max=8.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.57D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=9.99D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231881 -0.000046104 0.000059957 2 1 -0.000104550 0.000074923 0.000203503 3 1 -0.000007298 -0.000034594 -0.000018551 4 6 0.000060551 0.000093743 -0.000019192 5 1 0.000092409 -0.000091261 -0.000201239 6 6 -0.000078863 0.000046291 -0.000059404 7 1 0.000083602 0.000052452 -0.000083743 8 6 0.000007106 0.000043371 0.000005460 9 1 -0.000088043 -0.000033474 0.000075534 10 1 0.000014828 0.000038226 -0.000014736 11 6 0.000253272 0.000225833 0.000109517 12 1 -0.000114196 0.000142995 0.000068206 13 1 0.000044945 -0.000000378 0.000000053 14 6 -0.000036939 -0.000350899 -0.000065607 15 1 0.000130850 -0.000150925 -0.000063784 16 1 -0.000025791 -0.000010201 0.000004024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350899 RMS 0.000109655 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 = 0.000000327 at pt 31 Maximum DWI gradient std dev = 0.411046357 at pt 174 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27175 NET REACTION COORDINATE UP TO THIS POINT = 13.63582 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325918 1.452866 -0.528879 2 1 0 0.065095 1.026041 -1.446567 3 1 0 -0.148468 2.516468 -0.442858 4 6 0 -1.178707 0.796634 0.288285 5 1 0 -1.715161 1.320760 1.079810 6 6 0 -1.272651 -0.648341 0.290714 7 1 0 -1.872828 -1.095596 1.083843 8 6 0 -0.514273 -1.412776 -0.524608 9 1 0 -0.064888 -1.043219 -1.439914 10 1 0 -0.472279 -2.489459 -0.432654 11 6 0 1.507836 -0.761419 0.255880 12 1 0 1.904179 -1.369027 -0.547144 13 1 0 1.229810 -1.323799 1.138317 14 6 0 1.585302 0.584987 0.253715 15 1 0 1.380769 1.176716 1.137626 16 1 0 2.056228 1.138830 -0.548465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084998 0.000000 3 H 1.081730 1.809534 0.000000 4 C 1.351165 2.146948 2.133962 0.000000 5 H 2.129631 3.104633 2.490534 1.090414 0.000000 6 C 2.446039 2.758852 3.437722 1.448028 2.166990 7 H 3.389463 3.828821 4.283835 2.166853 2.421498 8 C 2.871829 2.670863 3.947083 2.446173 3.389470 9 H 2.669936 2.073349 3.697631 2.759043 3.828942 10 H 3.946213 3.698044 5.016399 3.437615 4.283698 11 C 2.980193 2.859167 3.738465 3.105815 3.924542 12 H 3.596768 3.150800 4.395601 3.859043 4.793907 13 H 3.593007 3.682382 4.375777 3.319600 3.958531 14 C 2.240185 2.323040 2.687339 2.772316 3.480926 15 H 2.401307 2.903748 2.575156 2.723372 3.099818 16 H 2.402836 2.187217 2.601870 3.358877 4.111903 6 7 8 9 10 6 C 0.000000 7 H 1.090552 0.000000 8 C 1.350647 2.129176 0.000000 9 H 2.147019 3.104954 1.084576 0.000000 10 H 2.133909 2.490814 1.081417 1.808909 0.000000 11 C 2.783003 3.496582 2.263261 2.329933 2.716810 12 H 3.363576 4.123186 2.418952 2.186416 2.629834 13 H 2.727084 3.111496 2.411444 2.898663 2.593033 14 C 3.112935 3.933464 3.000843 2.870986 3.762573 15 H 3.329975 3.968903 3.613817 3.696180 4.397773 16 H 3.870354 4.805681 3.621980 3.170986 4.423939 11 12 13 14 15 11 C 0.000000 12 H 1.082184 0.000000 13 H 1.082713 1.815929 0.000000 14 C 1.348634 2.135703 2.133626 0.000000 15 H 2.133070 3.097292 2.505069 1.083179 0.000000 16 H 2.135099 2.512462 3.097215 1.082592 1.816751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3059596 3.7019924 2.3687654 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2850872648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.005785 0.000533 -0.000575 Rot= 0.999960 0.000438 -0.008902 0.000600 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104493962928 A.U. after 15 cycles NFock= 14 Conv=0.94D-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=1.60D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.30D-03 Max=2.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.88D-04 Max=4.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.42D-05 Max=5.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.02D-05 Max=1.07D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.07D-06 Max=1.80D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.76D-07 Max=2.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.86D-08 Max=3.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.11D-09 Max=6.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019119355 0.009134135 -0.008388050 2 1 -0.000121778 0.000118517 0.000084113 3 1 -0.000227653 0.000078556 -0.000108552 4 6 -0.000480877 -0.000454987 0.000277085 5 1 -0.000030738 -0.000016668 0.000001774 6 6 -0.000368887 0.000439553 0.000264561 7 1 -0.000037642 0.000022520 -0.000013896 8 6 -0.018926808 -0.006459825 -0.007731182 9 1 -0.000129496 -0.000108997 0.000059844 10 1 -0.000249576 -0.000056600 -0.000122789 11 6 0.019346379 0.004872114 0.007430644 12 1 0.000115134 0.000061129 0.000084545 13 1 0.000160979 0.000041216 0.000036999 14 6 0.019786883 -0.007547994 0.008040835 15 1 0.000150517 -0.000067073 -0.000008663 16 1 0.000132917 -0.000055597 0.000092733 ------------------------------------------------------------------- Cartesian Forces: Max 0.019786883 RMS 0.006368370 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 = 0.001738072 at pt 21 Maximum DWI gradient std dev = 2.006066206 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27206 NET REACTION COORDINATE UP TO THIS POINT = 0.27206 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343595 1.461023 -0.536135 2 1 0 0.066212 1.028375 -1.442869 3 1 0 -0.160683 2.522679 -0.448523 4 6 0 -1.179313 0.798461 0.287967 5 1 0 -1.715237 1.319041 1.082590 6 6 0 -1.273455 -0.650133 0.290391 7 1 0 -1.872842 -1.093956 1.086404 8 6 0 -0.531997 -1.418549 -0.531399 9 1 0 -0.064099 -1.045798 -1.436225 10 1 0 -0.485371 -2.494147 -0.438399 11 6 0 1.526715 -0.759374 0.262911 12 1 0 1.906217 -1.369861 -0.546115 13 1 0 1.231470 -1.324575 1.138115 14 6 0 1.604576 0.580456 0.261120 15 1 0 1.382453 1.177269 1.137361 16 1 0 2.058348 1.139463 -0.547354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085031 0.000000 3 H 1.080854 1.809185 0.000000 4 C 1.347797 2.144758 2.133765 0.000000 5 H 2.126460 3.104190 2.491925 1.090709 0.000000 6 C 2.450463 2.759762 3.442527 1.451652 2.168040 7 H 3.391039 3.829026 4.285736 2.167885 2.418142 8 C 2.885733 2.678818 3.959548 2.450614 3.391079 9 H 2.678140 2.078273 3.703905 2.760042 3.829250 10 H 3.958917 3.704236 5.027332 3.442445 4.285602 11 C 3.011096 2.870331 3.758366 3.122509 3.937250 12 H 3.616028 3.152986 4.408340 3.862357 4.795603 13 H 3.611579 3.681804 4.388266 3.322937 3.959151 14 C 2.281751 2.338969 2.718816 2.792541 3.498783 15 H 2.420816 2.900388 2.589677 2.725364 3.101416 16 H 2.423398 2.186983 2.616706 3.361025 4.114476 6 7 8 9 10 6 C 0.000000 7 H 1.090816 0.000000 8 C 1.347427 2.126149 0.000000 9 H 2.144830 3.104437 1.084704 0.000000 10 H 2.133682 2.492114 1.080618 1.808547 0.000000 11 C 2.802435 3.513840 2.302984 2.345163 2.747684 12 H 3.365719 4.125836 2.438745 2.186197 2.644866 13 H 2.729132 3.113296 2.430211 2.895418 2.607842 14 C 3.130219 3.946795 3.031345 2.882735 3.782908 15 H 3.333257 3.969635 3.631549 3.695658 4.410338 16 H 3.873678 4.807450 3.640545 3.173363 4.436834 11 12 13 14 15 11 C 0.000000 12 H 1.082238 0.000000 13 H 1.082869 1.814928 0.000000 14 C 1.342092 2.132218 2.130135 0.000000 15 H 2.129802 3.097788 2.506396 1.083200 0.000000 16 H 2.131840 2.513931 3.097744 1.082602 1.815634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2799618 3.6448997 2.3420508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9952920495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000325 0.000016 0.000064 Rot= 1.000000 -0.000004 -0.000036 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101096233086 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=1.59D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.15D-03 Max=2.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.50D-04 Max=3.54D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.68D-05 Max=4.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.59D-06 Max=9.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.79D-06 Max=1.46D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.99D-07 Max=2.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.88D-08 Max=2.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.61D-09 Max=2.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018135195 0.008540311 -0.008215962 2 1 -0.000291454 0.000316245 0.000130822 3 1 -0.000807109 0.000416740 -0.000351770 4 6 -0.000959222 0.000359734 0.000157888 5 1 -0.000028187 -0.000104267 0.000146350 6 6 -0.000919959 -0.000296827 0.000153387 7 1 -0.000024604 0.000101402 0.000129738 8 6 -0.017986559 -0.006018291 -0.007617481 9 1 -0.000318826 -0.000278528 0.000121293 10 1 -0.000844802 -0.000311501 -0.000350544 11 6 0.019118211 0.001707129 0.007350474 12 1 0.000321080 0.000009342 0.000190182 13 1 0.000367541 0.000009175 0.000055387 14 6 0.019794647 -0.004337326 0.007848165 15 1 0.000371939 -0.000064288 0.000040390 16 1 0.000342500 -0.000049048 0.000211682 ------------------------------------------------------------------- Cartesian Forces: Max 0.019794647 RMS 0.006101107 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= -0.0009920266 Current lowest Hessian eigenvalue = 0.0000718423 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004855 at pt 55 Maximum DWI gradient std dev = 0.066486542 at pt 48 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27201 NET REACTION COORDINATE UP TO THIS POINT = 0.54407 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361338 1.468921 -0.544085 2 1 0 0.061425 1.032733 -1.442699 3 1 0 -0.172111 2.528607 -0.453042 4 6 0 -1.180254 0.799553 0.287865 5 1 0 -1.714956 1.317332 1.085602 6 6 0 -1.274409 -0.651143 0.290309 7 1 0 -1.872403 -1.092416 1.089212 8 6 0 -0.549449 -1.423946 -0.538739 9 1 0 -0.069272 -1.049464 -1.436055 10 1 0 -0.497029 -2.498509 -0.442741 11 6 0 1.545376 -0.758530 0.270196 12 1 0 1.910744 -1.370577 -0.543926 13 1 0 1.236470 -1.325247 1.139539 14 6 0 1.624051 0.576982 0.268895 15 1 0 1.387758 1.177129 1.138848 16 1 0 2.063375 1.139472 -0.544815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084665 0.000000 3 H 1.080292 1.808756 0.000000 4 C 1.345666 2.142660 2.134227 0.000000 5 H 2.123944 3.103037 2.492987 1.091048 0.000000 6 C 2.454502 2.761015 3.446511 1.453750 2.168287 7 H 3.392848 3.829690 4.287347 2.168126 2.414889 8 C 2.898981 2.688044 3.971448 2.454615 3.392860 9 H 2.687597 2.086305 3.712072 2.761349 3.829982 10 H 3.971043 3.712338 5.037616 3.446417 4.287170 11 C 3.043049 2.888727 3.778638 3.139584 3.950172 12 H 3.636634 3.162859 4.421559 3.867248 4.798534 13 H 3.632486 3.689005 4.401433 3.328765 3.961951 14 C 2.323416 2.362004 2.748861 2.813188 3.516263 15 H 2.444738 2.905924 2.606492 2.731560 3.106337 16 H 2.446992 2.196678 2.633537 3.366011 4.118942 6 7 8 9 10 6 C 0.000000 7 H 1.091130 0.000000 8 C 1.345404 2.123758 0.000000 9 H 2.142743 3.103241 1.084427 0.000000 10 H 2.134114 2.493117 1.080115 1.808143 0.000000 11 C 2.821900 3.530365 2.342102 2.367070 2.776189 12 H 3.370272 4.129978 2.460777 2.195329 2.660797 13 H 2.734981 3.117986 2.452727 2.900811 2.623962 14 C 3.147987 3.960430 3.062693 2.901641 3.803163 15 H 3.339121 3.972650 3.651391 3.702807 4.423139 16 H 3.878728 4.810584 3.660327 3.183383 4.449830 11 12 13 14 15 11 C 0.000000 12 H 1.082076 0.000000 13 H 1.082751 1.814044 0.000000 14 C 1.337828 2.129755 2.127608 0.000000 15 H 2.127481 3.097749 2.506946 1.082972 0.000000 16 H 2.129548 2.514685 3.097686 1.082369 1.814551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2532087 3.5861541 2.3150421 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6796199023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000253 0.000012 0.000108 Rot= 1.000000 -0.000008 -0.000077 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.978392408781E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=1.58D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.03D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.20D-04 Max=3.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.11D-05 Max=3.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.55D-06 Max=7.49D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.58D-06 Max=1.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.47D-07 Max=1.78D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=3.40D-08 Max=2.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.04D-09 Max=4.51D-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 -0.016501080 0.007518856 -0.007249564 2 1 -0.000295687 0.000404470 0.000077794 3 1 -0.001437179 0.000619704 -0.000624993 4 6 -0.001252705 0.001505242 -0.000211473 5 1 0.000036717 -0.000190458 0.000303814 6 6 -0.001330896 -0.001371229 -0.000188207 7 1 0.000053519 0.000172658 0.000287295 8 6 -0.016429999 -0.005251421 -0.006768827 9 1 -0.000328005 -0.000359430 0.000083291 10 1 -0.001471959 -0.000430607 -0.000608014 11 6 0.018151539 -0.000119522 0.006910971 12 1 0.000479889 -0.000089090 0.000237500 13 1 0.000485822 -0.000083656 0.000104798 14 6 0.018806684 -0.002349541 0.007270080 15 1 0.000518332 0.000004801 0.000115992 16 1 0.000515008 0.000019224 0.000259542 ------------------------------------------------------------------- Cartesian Forces: Max 0.018806684 RMS 0.005644083 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 = 0.000002546 at pt 34 Maximum DWI gradient std dev = 0.004707392 at pt 35 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27208 NET REACTION COORDINATE UP TO THIS POINT = 0.81615 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378255 1.476563 -0.551440 2 1 0 0.057641 1.038009 -1.442181 3 1 0 -0.191858 2.536619 -0.461635 4 6 0 -1.181669 0.801110 0.287597 5 1 0 -1.714531 1.314973 1.089497 6 6 0 -1.275897 -0.652546 0.290070 7 1 0 -1.871751 -1.090267 1.092905 8 6 0 -0.566326 -1.429271 -0.545625 9 1 0 -0.073475 -1.054165 -1.435426 10 1 0 -0.517193 -2.503932 -0.451098 11 6 0 1.564199 -0.758633 0.277318 12 1 0 1.917685 -1.371972 -0.540832 13 1 0 1.243194 -1.326557 1.141300 14 6 0 1.643486 0.574539 0.276359 15 1 0 1.394941 1.177371 1.140776 16 1 0 2.070772 1.139881 -0.541455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084322 0.000000 3 H 1.080060 1.808190 0.000000 4 C 1.343761 2.141061 2.133791 0.000000 5 H 2.122362 3.102692 2.493384 1.091348 0.000000 6 C 2.459065 2.763511 3.451228 1.456709 2.168551 7 H 3.394557 3.831289 4.288699 2.168419 2.410375 8 C 2.911920 2.698263 3.984416 2.459168 3.394536 9 H 2.697944 2.096290 3.722367 2.763865 3.831594 10 H 3.984183 3.722638 5.051051 3.451160 4.288483 11 C 3.075072 2.907631 3.806373 3.157957 3.963527 12 H 3.658634 3.174933 4.442244 3.874864 4.803191 13 H 3.654031 3.697442 4.421866 3.337025 3.965917 14 C 2.363543 2.383923 2.786195 2.834248 3.533514 15 H 2.469278 2.911950 2.633098 2.740147 3.112938 16 H 2.472082 2.207800 2.660215 3.373495 4.125432 6 7 8 9 10 6 C 0.000000 7 H 1.091414 0.000000 8 C 1.343570 2.122225 0.000000 9 H 2.141134 3.102830 1.084136 0.000000 10 H 2.133681 2.493436 1.079929 1.807654 0.000000 11 C 2.842105 3.546959 2.380363 2.388055 2.812268 12 H 3.377416 4.136215 2.484676 2.205905 2.686636 13 H 2.743119 3.124269 2.476011 2.906429 2.649699 14 C 3.166816 3.974320 3.094218 2.920760 3.830759 15 H 3.347487 3.976902 3.672207 3.711174 4.443232 16 H 3.886441 4.815411 3.681691 3.195438 4.470247 11 12 13 14 15 11 C 0.000000 12 H 1.081900 0.000000 13 H 1.082611 1.812890 0.000000 14 C 1.335528 2.128824 2.126622 0.000000 15 H 2.126575 3.098422 2.508522 1.082773 0.000000 16 H 2.128700 2.516515 3.098365 1.082130 1.813299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2251408 3.5271267 2.2869844 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3397711705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000377 0.000018 0.000047 Rot= 1.000000 -0.000008 -0.000084 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.947920088086E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=1.57D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=2.15D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.97D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.66D-05 Max=3.43D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.80D-06 Max=6.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=1.03D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.13D-07 Max=1.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=3.12D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.81D-09 Max=4.39D-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 -0.014963979 0.006743236 -0.006536549 2 1 -0.000340211 0.000447549 0.000024262 3 1 -0.001645986 0.000636507 -0.000719160 4 6 -0.001439715 0.001232781 -0.000219520 5 1 0.000028742 -0.000183192 0.000279118 6 6 -0.001477200 -0.001070120 -0.000187759 7 1 0.000046865 0.000167569 0.000266033 8 6 -0.014960627 -0.004706998 -0.006139883 9 1 -0.000373405 -0.000395338 0.000033753 10 1 -0.001675490 -0.000418733 -0.000699083 11 6 0.016882598 -0.000414101 0.006360438 12 1 0.000618277 -0.000096692 0.000281917 13 1 0.000600678 -0.000088392 0.000149328 14 6 0.017410245 -0.001860890 0.006640995 15 1 0.000636731 -0.000004091 0.000164137 16 1 0.000652478 0.000010904 0.000301973 ------------------------------------------------------------------- Cartesian Forces: Max 0.017410245 RMS 0.005181836 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 = 0.000001356 at pt 34 Maximum DWI gradient std dev = 0.003587980 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27218 NET REACTION COORDINATE UP TO THIS POINT = 1.08833 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394797 1.483917 -0.558580 2 1 0 0.053033 1.044095 -1.442317 3 1 0 -0.215008 2.545201 -0.471664 4 6 0 -1.183349 0.802423 0.287317 5 1 0 -1.714356 1.312638 1.093163 6 6 0 -1.277607 -0.653668 0.289830 7 1 0 -1.871325 -1.088100 1.096405 8 6 0 -0.582892 -1.434382 -0.552349 9 1 0 -0.078537 -1.059549 -1.435410 10 1 0 -0.540726 -2.509482 -0.460853 11 6 0 1.583008 -0.759040 0.284356 12 1 0 1.926744 -1.373422 -0.536943 13 1 0 1.251748 -1.327907 1.143668 14 6 0 1.662820 0.572425 0.283685 15 1 0 1.403993 1.177423 1.143338 16 1 0 2.080277 1.140093 -0.537306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083967 0.000000 3 H 1.079908 1.807576 0.000000 4 C 1.342308 2.139785 2.133310 0.000000 5 H 2.121044 3.102328 2.493178 1.091639 0.000000 6 C 2.463417 2.766467 3.455684 1.459141 2.168515 7 H 3.396231 3.833343 4.289884 2.168413 2.405867 8 C 2.924360 2.709113 3.997364 2.463510 3.396180 9 H 2.708887 2.107766 3.733852 2.766828 3.833648 10 H 3.997259 3.734131 5.065178 3.455638 4.289636 11 C 3.106946 2.928058 3.836982 3.176618 3.977264 12 H 3.681631 3.189809 4.466202 3.884119 4.809342 13 H 3.676291 3.708185 4.445406 3.346840 3.971499 14 C 2.402918 2.406859 2.826417 2.855449 3.550843 15 H 2.495217 2.920356 2.664622 2.750951 3.121682 16 H 2.498931 2.222156 2.692019 3.383086 4.133695 6 7 8 9 10 6 C 0.000000 7 H 1.091694 0.000000 8 C 1.342165 2.120934 0.000000 9 H 2.139851 3.102417 1.083822 0.000000 10 H 2.133205 2.493165 1.079810 1.807121 0.000000 11 C 2.862561 3.563723 2.418116 2.410111 2.851251 12 H 3.386660 4.144220 2.510423 2.219664 2.717504 13 H 2.753412 3.132623 2.500743 2.914330 2.680219 14 C 3.185821 3.988488 3.125611 2.941250 3.861101 15 H 3.357432 3.982776 3.693858 3.721811 4.466389 16 H 3.895782 4.821723 3.704134 3.210217 4.493873 11 12 13 14 15 11 C 0.000000 12 H 1.081736 0.000000 13 H 1.082478 1.811669 0.000000 14 C 1.333855 2.128240 2.125985 0.000000 15 H 2.125978 3.098939 2.509951 1.082597 0.000000 16 H 2.128170 2.518199 3.098896 1.081916 1.811993 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978927 3.4682297 2.2588815 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9918477384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000398 0.000021 0.000013 Rot= 1.000000 -0.000008 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.919759596599E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.79D-04 Max=2.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.30D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.24D-06 Max=5.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=9.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.93D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 27 RMS=2.86D-08 Max=2.44D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.30D-09 Max=4.16D-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 -0.013483029 0.005928904 -0.005808695 2 1 -0.000368673 0.000458054 -0.000025407 3 1 -0.001702571 0.000597117 -0.000733072 4 6 -0.001491583 0.000941364 -0.000228164 5 1 0.000002176 -0.000162040 0.000231272 6 6 -0.001495665 -0.000768872 -0.000190993 7 1 0.000020021 0.000152002 0.000221974 8 6 -0.013523262 -0.004112137 -0.005487421 9 1 -0.000401244 -0.000402166 -0.000013824 10 1 -0.001726023 -0.000372675 -0.000713214 11 6 0.015476128 -0.000551524 0.005765082 12 1 0.000706187 -0.000092839 0.000302879 13 1 0.000665170 -0.000083765 0.000180981 14 6 0.015886763 -0.001515062 0.005982347 15 1 0.000699209 -0.000014399 0.000195949 16 1 0.000736396 -0.000001962 0.000320305 ------------------------------------------------------------------- Cartesian Forces: Max 0.015886763 RMS 0.004700691 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 = 0.000000659 at pt 34 Maximum DWI gradient std dev = 0.002946344 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27221 NET REACTION COORDINATE UP TO THIS POINT = 1.36054 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411068 1.490945 -0.565518 2 1 0 0.047613 1.050782 -1.443080 3 1 0 -0.240438 2.553945 -0.482480 4 6 0 -1.185232 0.803502 0.287015 5 1 0 -1.714588 1.310407 1.096422 6 6 0 -1.279486 -0.654531 0.289575 7 1 0 -1.871291 -1.085966 1.099539 8 6 0 -0.599232 -1.439223 -0.558918 9 1 0 -0.084438 -1.065421 -1.435992 10 1 0 -0.566504 -2.514904 -0.471384 11 6 0 1.601809 -0.759646 0.291309 12 1 0 1.937645 -1.374867 -0.532430 13 1 0 1.261812 -1.329243 1.146567 14 6 0 1.682062 0.570534 0.290882 15 1 0 1.414545 1.177287 1.146438 16 1 0 2.091589 1.140086 -0.532546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083627 0.000000 3 H 1.079806 1.806993 0.000000 4 C 1.341163 2.138757 2.132794 0.000000 5 H 2.119859 3.101907 2.492476 1.091929 0.000000 6 C 2.467468 2.769725 3.459770 1.461079 2.168247 7 H 3.397813 3.835726 4.290853 2.168171 2.401494 8 C 2.936210 2.720345 4.009984 2.467552 3.397740 9 H 2.720187 2.120331 3.746109 2.770085 3.836022 10 H 4.009968 3.746392 5.079338 3.459742 4.290585 11 C 3.138628 2.949793 3.869433 3.195473 3.991468 12 H 3.705458 3.207066 4.492449 3.894758 4.816913 13 H 3.699083 3.720896 4.470984 3.357894 3.978595 14 C 2.441674 2.430778 2.868452 2.876746 3.568408 15 H 2.522308 2.930888 2.699543 2.763542 3.132363 16 H 2.527347 2.239393 2.727609 3.394484 4.143613 6 7 8 9 10 6 C 0.000000 7 H 1.091976 0.000000 8 C 1.341055 2.119765 0.000000 9 H 2.138820 3.101964 1.083513 0.000000 10 H 2.132696 2.492414 1.079733 1.806615 0.000000 11 C 2.883212 3.580802 2.455462 2.433207 2.892095 12 H 3.397721 4.153887 2.537831 2.236292 2.752122 13 H 2.765477 3.142885 2.526709 2.924312 2.714092 14 C 3.204926 4.003029 3.156832 2.962932 3.893203 15 H 3.368616 3.990142 3.716135 3.734385 4.491568 16 H 3.906492 4.829434 3.727472 3.227316 4.519752 11 12 13 14 15 11 C 0.000000 12 H 1.081586 0.000000 13 H 1.082360 1.810487 0.000000 14 C 1.332599 2.127850 2.125549 0.000000 15 H 2.125564 3.099309 2.511179 1.082447 0.000000 16 H 2.127817 2.519660 3.099280 1.081728 1.810734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1718702 3.4097041 2.2309143 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6403919475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000404 0.000023 -0.000013 Rot= 1.000000 -0.000008 -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(RPM6) = 0.894062035943E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=1.56D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.64D-04 Max=2.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.01D-05 Max=3.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.81D-06 Max=5.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.24D-06 Max=8.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.82D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.62D-08 Max=2.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.81D-09 Max=3.62D-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 -0.012065839 0.005127907 -0.005114581 2 1 -0.000383403 0.000447204 -0.000062345 3 1 -0.001662510 0.000531910 -0.000699380 4 6 -0.001488766 0.000708157 -0.000236750 5 1 -0.000025780 -0.000139386 0.000182867 6 6 -0.001471586 -0.000533510 -0.000197210 7 1 -0.000008635 0.000135091 0.000176918 8 6 -0.012130965 -0.003517361 -0.004857557 9 1 -0.000414939 -0.000390121 -0.000050156 10 1 -0.001680033 -0.000313825 -0.000681275 11 6 0.014045899 -0.000605589 0.005169004 12 1 0.000749813 -0.000085523 0.000306276 13 1 0.000687830 -0.000076077 0.000197169 14 6 0.014356864 -0.001253681 0.005335291 15 1 0.000717231 -0.000022247 0.000210950 16 1 0.000774819 -0.000012948 0.000320779 ------------------------------------------------------------------- Cartesian Forces: Max 0.014356864 RMS 0.004225678 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 = 0.000000239 at pt 34 Maximum DWI gradient std dev = 0.002579923 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27223 NET REACTION COORDINATE UP TO THIS POINT = 1.63277 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427131 1.497624 -0.572270 2 1 0 0.041419 1.057893 -1.444415 3 1 0 -0.267358 2.562583 -0.493658 4 6 0 -1.187312 0.804393 0.286680 5 1 0 -1.715263 1.308295 1.099262 6 6 0 -1.281535 -0.655178 0.289295 7 1 0 -1.871685 -1.083875 1.102293 8 6 0 -0.615396 -1.443764 -0.565345 9 1 0 -0.091142 -1.071616 -1.437130 10 1 0 -0.593731 -2.520036 -0.482279 11 6 0 1.620633 -0.760391 0.298182 12 1 0 1.950145 -1.376291 -0.527425 13 1 0 1.273098 -1.330551 1.149897 14 6 0 1.701251 0.568800 0.297959 15 1 0 1.426285 1.176989 1.149965 16 1 0 2.104452 1.139877 -0.527316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083301 0.000000 3 H 1.079742 1.806481 0.000000 4 C 1.340239 2.137928 2.132246 0.000000 5 H 2.118761 3.101440 2.491398 1.092217 0.000000 6 C 2.471206 2.773188 3.463460 1.462612 2.167808 7 H 3.399270 3.838341 4.291571 2.167752 2.397281 8 C 2.947416 2.731750 4.022075 2.471284 3.399184 9 H 2.731642 2.133643 3.758802 2.773539 3.838623 10 H 4.022120 3.759081 5.093099 3.463446 4.291295 11 C 3.170119 2.972661 3.903034 3.214535 4.006169 12 H 3.729992 3.226353 4.520308 3.906633 4.825798 13 H 3.722259 3.735257 4.497862 3.369977 3.987025 14 C 2.479924 2.455631 2.911572 2.898177 3.586295 15 H 2.550304 2.943271 2.736749 2.777585 3.144700 16 H 2.557130 2.259180 2.765991 3.407469 4.155038 6 7 8 9 10 6 C 0.000000 7 H 1.092257 0.000000 8 C 1.340155 2.118678 0.000000 9 H 2.137989 3.101476 1.083211 0.000000 10 H 2.132157 2.491303 1.079689 1.806171 0.000000 11 C 2.904088 3.598266 2.492490 2.457304 2.934089 12 H 3.410394 4.165077 2.566709 2.255492 2.789533 13 H 2.779013 3.154802 2.553680 2.936138 2.750259 14 C 3.224160 4.017980 3.187878 2.985661 3.926400 15 H 3.380811 3.998799 3.738864 3.748583 4.518039 16 H 3.918416 4.838426 3.751563 3.246397 4.547217 11 12 13 14 15 11 C 0.000000 12 H 1.081452 0.000000 13 H 1.082257 1.809390 0.000000 14 C 1.331633 2.127577 2.125240 0.000000 15 H 2.125264 3.099565 2.512215 1.082319 0.000000 16 H 2.127568 2.520895 3.099549 1.081563 1.809574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1472496 3.3516417 2.2031556 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2879282052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000401 0.000024 -0.000031 Rot= 1.000000 -0.000007 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.870852838545E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.56D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=1.96D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.77D-05 Max=2.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.46D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.18D-06 Max=7.77D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.75D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 23 RMS=2.41D-08 Max=2.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=2.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010726651 0.004372346 -0.004468665 2 1 -0.000387504 0.000420879 -0.000088487 3 1 -0.001560935 0.000455766 -0.000639635 4 6 -0.001469420 0.000534653 -0.000246753 5 1 -0.000047570 -0.000118244 0.000141993 6 6 -0.001440543 -0.000360333 -0.000207165 7 1 -0.000031349 0.000118567 0.000138731 8 6 -0.010802644 -0.002952982 -0.004264883 9 1 -0.000417507 -0.000364260 -0.000076758 10 1 -0.001572854 -0.000252128 -0.000623823 11 6 0.012652289 -0.000612018 0.004594432 12 1 0.000759737 -0.000077115 0.000297733 13 1 0.000679995 -0.000067626 0.000200848 14 6 0.012881650 -0.001049071 0.004720191 15 1 0.000703928 -0.000027297 0.000212862 16 1 0.000779377 -0.000021139 0.000309379 ------------------------------------------------------------------- Cartesian Forces: Max 0.012881650 RMS 0.003770809 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 = 0.000000051 at pt 14 Maximum DWI gradient std dev = 0.002422394 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 1.90500 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443027 1.503940 -0.578851 2 1 0 0.034458 1.065260 -1.446285 3 1 0 -0.295144 2.570915 -0.504903 4 6 0 -1.189615 0.805138 0.286300 5 1 0 -1.716344 1.306301 1.101743 6 6 0 -1.283788 -0.655652 0.288974 7 1 0 -1.872472 -1.081834 1.104724 8 6 0 -0.631414 -1.447982 -0.571638 9 1 0 -0.098639 -1.077973 -1.438796 10 1 0 -0.621775 -2.524761 -0.493250 11 6 0 1.639519 -0.761237 0.304980 12 1 0 1.964058 -1.377691 -0.522026 13 1 0 1.285383 -1.331828 1.153568 14 6 0 1.720434 0.567178 0.304930 15 1 0 1.438973 1.176556 1.153823 16 1 0 2.118671 1.139483 -0.521718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082993 0.000000 3 H 1.079710 1.806056 0.000000 4 C 1.339480 2.137257 2.131678 0.000000 5 H 2.117734 3.100944 2.490055 1.092500 0.000000 6 C 2.474639 2.776766 3.466755 1.463824 2.167246 7 H 3.400584 3.841099 4.292021 2.167204 2.393235 8 C 2.957936 2.743132 4.033493 2.474711 3.400493 9 H 2.743061 2.147374 3.771625 2.777101 3.841363 10 H 4.033573 3.771892 5.106148 3.466752 4.291750 11 C 3.201434 2.996538 3.937267 3.233864 4.021363 12 H 3.755141 3.247402 4.549261 3.919666 4.835886 13 H 3.745699 3.751010 4.525483 3.382956 3.996595 14 C 2.517768 2.481402 2.955224 2.919822 3.604533 15 H 2.579004 2.957298 2.775386 2.792852 3.158413 16 H 2.588124 2.281288 2.806382 3.421905 4.167828 6 7 8 9 10 6 C 0.000000 7 H 1.092533 0.000000 8 C 1.339414 2.117659 0.000000 9 H 2.137317 3.100967 1.082922 0.000000 10 H 2.131597 2.489940 1.079672 1.805803 0.000000 11 C 2.925257 3.616138 2.529271 2.482392 2.976683 12 H 3.424553 4.177656 2.596897 2.277062 2.828980 13 H 2.793810 3.168112 2.581460 2.949629 2.787893 14 C 3.243596 4.033347 3.218762 3.009340 3.960192 15 H 3.393873 4.008542 3.761903 3.764150 4.545248 16 H 3.931470 4.848586 3.776298 3.267201 4.575756 11 12 13 14 15 11 C 0.000000 12 H 1.081333 0.000000 13 H 1.082169 1.808403 0.000000 14 C 1.330877 2.127375 2.125013 0.000000 15 H 2.125040 3.099737 2.513082 1.082212 0.000000 16 H 2.127382 2.521918 3.099731 1.081421 1.808536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1241243 3.2940571 2.1756305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9359534874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000387 0.000024 -0.000040 Rot= 1.000000 -0.000006 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.850077202822E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.71D-03 Max=1.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.58D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.18D-06 Max=4.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.12D-06 Max=7.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 21 RMS=2.34D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.98D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009474465 0.003676361 -0.003875975 2 1 -0.000384370 0.000383825 -0.000106326 3 1 -0.001421867 0.000377985 -0.000567286 4 6 -0.001449763 0.000409042 -0.000257703 5 1 -0.000061306 -0.000099252 0.000110313 6 6 -0.001415599 -0.000235429 -0.000219764 7 1 -0.000046197 0.000102761 0.000109073 8 6 -0.009550897 -0.002432431 -0.003715429 9 1 -0.000412226 -0.000328680 -0.000095762 10 1 -0.001428735 -0.000193578 -0.000553801 11 6 0.011326558 -0.000591081 0.004052702 12 1 0.000745645 -0.000068607 0.000281581 13 1 0.000651642 -0.000059331 0.000195478 14 6 0.011491085 -0.000884834 0.004146678 15 1 0.000670183 -0.000030004 0.000205554 16 1 0.000760312 -0.000026747 0.000290668 ------------------------------------------------------------------- Cartesian Forces: Max 0.011491085 RMS 0.003343381 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 = 0.000000180 at pt 15 Maximum DWI gradient std dev = 0.002409265 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 2.17724 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458781 1.509874 -0.585271 2 1 0 0.026701 1.072722 -1.448667 3 1 0 -0.323267 2.578795 -0.515996 4 6 0 -1.192187 0.805774 0.285862 5 1 0 -1.717768 1.304425 1.103949 6 6 0 -1.286295 -0.655982 0.288598 7 1 0 -1.873590 -1.079854 1.106912 8 6 0 -0.647298 -1.451851 -0.577802 9 1 0 -0.106946 -1.084330 -1.440978 10 1 0 -0.650100 -2.529002 -0.504081 11 6 0 1.658510 -0.762160 0.311710 12 1 0 1.979248 -1.379068 -0.516307 13 1 0 1.298496 -1.333078 1.157503 14 6 0 1.739660 0.565638 0.311803 15 1 0 1.452430 1.176010 1.157931 16 1 0 2.134108 1.138921 -0.515824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082704 0.000000 3 H 1.079702 1.805716 0.000000 4 C 1.338848 2.136713 2.131104 0.000000 5 H 2.116771 3.100437 2.488548 1.092774 0.000000 6 C 2.477773 2.780372 3.469665 1.464785 2.166601 7 H 3.401743 3.843914 4.292207 2.166570 2.389367 8 C 2.967727 2.754296 4.044122 2.477839 3.401654 9 H 2.754254 2.161201 3.784293 2.780687 3.844158 10 H 4.044220 3.784537 5.118257 3.469669 4.291951 11 C 3.232589 3.021344 3.971715 3.253546 4.037038 12 H 3.780837 3.270017 4.578892 3.933829 4.847091 13 H 3.769305 3.767952 4.553402 3.396756 4.007136 14 C 2.555282 2.508111 2.998953 2.941779 3.623135 15 H 2.608246 2.972832 2.814772 2.809195 3.173257 16 H 2.620210 2.305590 2.848145 3.437721 4.181866 6 7 8 9 10 6 C 0.000000 7 H 1.092803 0.000000 8 C 1.338796 2.116703 0.000000 9 H 2.136769 3.100451 1.082648 0.000000 10 H 2.131031 2.488425 1.079675 1.805512 0.000000 11 C 2.946810 3.634420 2.565863 2.508494 3.019425 12 H 3.440131 4.191507 2.628274 2.300890 2.869838 13 H 2.809734 3.182580 2.609886 2.964667 2.826327 14 C 3.263326 4.049125 3.249496 3.033907 3.994173 15 H 3.407719 4.019196 3.785139 3.780889 4.572749 16 H 3.945622 4.859823 3.801599 3.289541 4.604956 11 12 13 14 15 11 C 0.000000 12 H 1.081230 0.000000 13 H 1.082093 1.807534 0.000000 14 C 1.330276 2.127216 2.124843 0.000000 15 H 2.124868 3.099844 2.513806 1.082122 0.000000 16 H 2.127232 2.522746 3.099847 1.081300 1.807627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1025602 3.2369261 2.1483428 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5853990008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000363 0.000023 -0.000043 Rot= 1.000000 -0.000006 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831628629818E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.55D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.67D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.44D-05 Max=2.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.69D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=7.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.65D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 21 RMS=2.27D-08 Max=1.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.64D-09 Max=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008313716 0.003044725 -0.003337622 2 1 -0.000376379 0.000339906 -0.000117999 3 1 -0.001262518 0.000304373 -0.000490749 4 6 -0.001434715 0.000319148 -0.000267712 5 1 -0.000067819 -0.000082308 0.000086817 6 6 -0.001399261 -0.000145904 -0.000232467 7 1 -0.000053984 0.000087725 0.000087018 8 6 -0.008382984 -0.001960715 -0.003211813 9 1 -0.000401462 -0.000286833 -0.000108932 10 1 -0.001265063 -0.000141622 -0.000479407 11 6 0.010084322 -0.000554929 0.003549257 12 1 0.000715067 -0.000060500 0.000260956 13 1 0.000610387 -0.000051609 0.000183971 14 6 0.010198605 -0.000750387 0.003618639 15 1 0.000624075 -0.000030904 0.000192173 16 1 0.000725446 -0.000030166 0.000267868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010198605 RMS 0.002946945 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 = 0.000000259 at pt 67 Maximum DWI gradient std dev = 0.002477547 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 2.44948 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474406 1.515400 -0.591535 2 1 0 0.018099 1.080117 -1.451557 3 1 0 -0.351262 2.586109 -0.526772 4 6 0 -1.195085 0.806332 0.285355 5 1 0 -1.719467 1.302674 1.105961 6 6 0 -1.289120 -0.656191 0.288156 7 1 0 -1.874975 -1.077951 1.108934 8 6 0 -0.663050 -1.455343 -0.583838 9 1 0 -0.116101 -1.090519 -1.443677 10 1 0 -0.678235 -2.532707 -0.514608 11 6 0 1.677648 -0.763146 0.318372 12 1 0 1.995620 -1.380425 -0.510320 13 1 0 1.312310 -1.334305 1.161634 14 6 0 1.758978 0.564156 0.318586 15 1 0 1.466526 1.175369 1.162219 16 1 0 2.150667 1.138205 -0.509687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082437 0.000000 3 H 1.079711 1.805455 0.000000 4 C 1.338317 2.136267 2.130539 0.000000 5 H 2.115875 3.099931 2.486968 1.093036 0.000000 6 C 2.480609 2.783916 3.472203 1.465545 2.165908 7 H 3.402743 3.846700 4.292152 2.165884 2.385701 8 C 2.976736 2.765042 4.053862 2.480671 3.402661 9 H 2.765021 2.174795 3.796526 2.784206 3.846923 10 H 4.053965 3.796742 5.129262 3.472211 4.291918 11 C 3.263593 3.047026 4.006027 3.273675 4.053184 12 H 3.807023 3.294052 4.608851 3.949127 4.859348 13 H 3.792990 3.785919 4.581248 3.411337 4.018511 14 C 2.592525 2.535800 3.042373 2.964160 3.642108 15 H 2.637895 2.989789 2.854335 2.826527 3.189032 16 H 2.653297 2.332025 2.890738 3.454894 4.197060 6 7 8 9 10 6 C 0.000000 7 H 1.093062 0.000000 8 C 1.338276 2.115813 0.000000 9 H 2.136320 3.099939 1.082392 0.000000 10 H 2.130474 2.486843 1.079693 1.805290 0.000000 11 C 2.968849 3.653111 2.602304 2.535651 3.061925 12 H 3.457108 4.206540 2.660741 2.326922 2.911575 13 H 2.826701 3.198012 2.638820 2.981181 2.865000 14 C 3.283455 4.065314 3.280086 3.059321 4.027999 15 H 3.422307 4.030623 3.808472 3.798638 4.600171 16 H 3.960877 4.872071 3.827400 3.313274 4.634469 11 12 13 14 15 11 C 0.000000 12 H 1.081143 0.000000 13 H 1.082028 1.806784 0.000000 14 C 1.329792 2.127082 2.124711 0.000000 15 H 2.124733 3.099905 2.514408 1.082047 0.000000 16 H 2.127103 2.523398 3.099913 1.081198 1.806848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0826189 3.1802101 2.1212888 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2368978187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000328 0.000021 -0.000041 Rot= 1.000000 -0.000006 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.815367320797E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.65D-03 Max=1.59D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.32D-05 Max=2.41D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.04D-06 Max=6.90D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.21D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.43D-09 Max=2.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007245869 0.002478169 -0.002853031 2 1 -0.000364774 0.000292277 -0.000124913 3 1 -0.001095602 0.000238369 -0.000415465 4 6 -0.001423457 0.000254923 -0.000274396 5 1 -0.000069042 -0.000067113 0.000069647 6 6 -0.001388972 -0.000081799 -0.000242431 7 1 -0.000056605 0.000073475 0.000070814 8 6 -0.007302839 -0.001539106 -0.002754869 9 1 -0.000386524 -0.000241653 -0.000117435 10 1 -0.001094679 -0.000098008 -0.000406001 11 6 0.008932542 -0.000510940 0.003086312 12 1 0.000673564 -0.000053041 0.000238024 13 1 0.000561732 -0.000044629 0.000168583 14 6 0.009008776 -0.000638649 0.003136906 15 1 0.000571306 -0.000030478 0.000175085 16 1 0.000680442 -0.000031797 0.000243170 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008776 RMS 0.002582971 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 = 0.000000311 at pt 67 Maximum DWI gradient std dev = 0.002573151 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 2.72172 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489902 1.520487 -0.597646 2 1 0 0.008594 1.087278 -1.454953 3 1 0 -0.378712 2.592771 -0.537103 4 6 0 -1.198377 0.806835 0.284770 5 1 0 -1.721392 1.301062 1.107851 6 6 0 -1.292329 -0.656297 0.287638 7 1 0 -1.876580 -1.076150 1.110858 8 6 0 -0.678659 -1.458425 -0.589746 9 1 0 -0.126143 -1.096369 -1.446897 10 1 0 -0.705759 -2.535843 -0.524701 11 6 0 1.696969 -0.764185 0.324967 12 1 0 2.013100 -1.381768 -0.504107 13 1 0 1.326724 -1.335515 1.165899 14 6 0 1.778432 0.562716 0.325280 15 1 0 1.481161 1.174649 1.166623 16 1 0 2.168278 1.137349 -0.503347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082194 0.000000 3 H 1.079732 1.805260 0.000000 4 C 1.337869 2.135898 2.129998 0.000000 5 H 2.115049 3.099438 2.485392 1.093283 0.000000 6 C 2.483144 2.787306 3.474382 1.466148 2.165201 7 H 3.403584 3.849375 4.291895 2.165182 2.382274 8 C 2.984897 2.775158 4.062626 2.483201 3.403512 9 H 2.775154 2.187814 3.808053 2.787569 3.849575 10 H 4.062724 3.808237 5.139046 3.474393 4.291687 11 C 3.294442 3.073539 4.039897 3.294351 4.069809 12 H 3.833647 3.319388 4.638837 3.965588 4.872619 13 H 3.816669 3.804767 4.608704 3.426687 4.030623 14 C 2.629535 2.564512 3.085141 2.987076 3.661467 15 H 2.667834 3.008114 2.893593 2.844797 3.205586 16 H 2.687305 2.360571 2.933692 3.473432 4.213347 6 7 8 9 10 6 C 0.000000 7 H 1.093306 0.000000 8 C 1.337835 2.114995 0.000000 9 H 2.135946 3.099443 1.082158 0.000000 10 H 2.129942 2.485272 1.079719 1.805127 0.000000 11 C 2.991478 3.672221 2.638613 2.563900 3.103837 12 H 3.475490 4.222692 2.694212 2.355136 2.953727 13 H 2.844665 3.214259 2.668137 2.999119 2.903429 14 C 3.304086 4.081927 3.310526 3.085544 4.061371 15 H 3.437619 4.042726 3.831806 3.817255 4.627196 16 H 3.977263 4.885296 3.853642 3.338285 4.663998 11 12 13 14 15 11 C 0.000000 12 H 1.081069 0.000000 13 H 1.081973 1.806148 0.000000 14 C 1.329399 2.126963 2.124608 0.000000 15 H 2.124626 3.099930 2.514911 1.081984 0.000000 16 H 2.126985 2.523892 3.099943 1.081113 1.806190 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0643679 3.1238735 2.0944653 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8909557121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000282 0.000018 -0.000035 Rot= 1.000000 -0.000006 -0.000070 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.801132401387E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.55D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.62D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.23D-05 Max=2.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.72D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.57D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.15D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.37D-09 Max=2.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006270800 0.001976052 -0.002420634 2 1 -0.000349931 0.000243562 -0.000127798 3 1 -0.000930722 0.000181724 -0.000345074 4 6 -0.001412402 0.000208736 -0.000275726 5 1 -0.000067069 -0.000053417 0.000056879 6 6 -0.001380041 -0.000035905 -0.000247274 7 1 -0.000056110 0.000060102 0.000058637 8 6 -0.006312465 -0.001167663 -0.002344339 9 1 -0.000367941 -0.000195693 -0.000121828 10 1 -0.000927229 -0.000063232 -0.000337222 11 6 0.007873324 -0.000463657 0.002664302 12 1 0.000625222 -0.000046320 0.000214269 13 1 0.000509569 -0.000038414 0.000151014 14 6 0.007921405 -0.000544720 0.002700720 15 1 0.000515816 -0.000029137 0.000156044 16 1 0.000629374 -0.000032016 0.000218030 ------------------------------------------------------------------- Cartesian Forces: Max 0.007921405 RMS 0.002251755 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 = 0.000000338 at pt 67 Maximum DWI gradient std dev = 0.002655481 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27223 NET REACTION COORDINATE UP TO THIS POINT = 2.99396 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505259 1.525098 -0.603600 2 1 0 -0.001859 1.094035 -1.458846 3 1 0 -0.405254 2.598720 -0.546898 4 6 0 -1.202129 0.807304 0.284105 5 1 0 -1.723517 1.299611 1.109668 6 6 0 -1.295993 -0.656309 0.287040 7 1 0 -1.878385 -1.074479 1.112730 8 6 0 -0.694103 -1.461059 -0.595518 9 1 0 -0.137096 -1.101704 -1.450630 10 1 0 -0.732303 -2.538395 -0.534268 11 6 0 1.716505 -0.765269 0.331487 12 1 0 2.031629 -1.383104 -0.497704 13 1 0 1.341656 -1.336713 1.170239 14 6 0 1.798058 0.561305 0.331882 15 1 0 1.496253 1.173864 1.171086 16 1 0 2.186884 1.136364 -0.496839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081976 0.000000 3 H 1.079759 1.805118 0.000000 4 C 1.337489 2.135589 2.129494 0.000000 5 H 2.114304 3.098972 2.483890 1.093511 0.000000 6 C 2.485365 2.790449 3.476217 1.466623 2.164513 7 H 3.404272 3.851857 4.291488 2.164498 2.379139 8 C 2.992133 2.784429 4.070332 2.485417 3.404211 9 H 2.784437 2.199914 3.818609 2.790683 3.852035 10 H 4.070421 3.818761 5.147530 3.476230 4.291308 11 C 3.325117 3.100819 4.073063 3.315668 4.086936 12 H 3.860654 3.345905 4.668590 3.983253 4.886893 13 H 3.840255 3.824350 4.635502 3.442801 4.043409 14 C 2.666325 2.594265 3.126963 3.010634 3.681241 15 H 2.697948 3.027747 2.932134 2.863977 3.222809 16 H 2.722158 2.391202 2.976603 3.493360 4.230691 6 7 8 9 10 6 C 0.000000 7 H 1.093531 0.000000 8 C 1.337461 2.114256 0.000000 9 H 2.135630 3.098975 1.081948 0.000000 10 H 2.129446 2.483778 1.079751 1.805013 0.000000 11 C 3.014796 3.691773 2.674789 2.593254 3.144863 12 H 3.495300 4.239924 2.728601 2.385503 2.995889 13 H 2.863596 3.231213 2.697717 3.018426 2.941205 14 C 3.325319 4.098994 3.340793 3.112519 4.094030 15 H 3.453652 4.055446 3.855045 3.836592 4.653553 16 H 3.994819 4.899485 3.880262 3.364454 4.693283 11 12 13 14 15 11 C 0.000000 12 H 1.081009 0.000000 13 H 1.081927 1.805617 0.000000 14 C 1.329079 2.126851 2.124528 0.000000 15 H 2.124541 3.099931 2.515333 1.081932 0.000000 16 H 2.126873 2.524247 3.099947 1.081045 1.805644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0478810 3.0678968 2.0678752 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5480626419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000228 0.000015 -0.000026 Rot= 1.000000 -0.000005 -0.000070 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.788750552393E-01 A.U. after 12 cycles NFock= 11 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=1.55D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.16D-05 Max=2.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.95D-07 Max=6.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.53D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.10D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.29D-09 Max=2.20D-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 -0.005387549 0.001537569 -0.002038232 2 1 -0.000331788 0.000196018 -0.000126927 3 1 -0.000775108 0.000134944 -0.000281959 4 6 -0.001396973 0.000174965 -0.000270496 5 1 -0.000063722 -0.000041110 0.000046870 6 6 -0.001367230 -0.000003157 -0.000245558 7 1 -0.000054267 0.000047786 0.000048929 8 6 -0.005412766 -0.000846283 -0.001979133 9 1 -0.000345866 -0.000151215 -0.000122280 10 1 -0.000769896 -0.000036869 -0.000275486 11 6 0.006906040 -0.000415921 0.002282697 12 1 0.000573115 -0.000040335 0.000190724 13 1 0.000456645 -0.000032921 0.000132533 14 6 0.006933817 -0.000465082 0.002308561 15 1 0.000460308 -0.000027217 0.000136334 16 1 0.000575239 -0.000031172 0.000193424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006933817 RMS 0.001952889 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 = 0.000000349 at pt 45 Maximum DWI gradient std dev = 0.002699761 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27223 NET REACTION COORDINATE UP TO THIS POINT = 3.26619 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520453 1.529193 -0.609391 2 1 0 -0.013268 1.100219 -1.463207 3 1 0 -0.430581 2.603916 -0.556105 4 6 0 -1.206407 0.807756 0.283361 5 1 0 -1.725848 1.298352 1.111436 6 6 0 -1.300178 -0.656238 0.286363 7 1 0 -1.880402 -1.072969 1.114570 8 6 0 -0.709350 -1.463208 -0.601147 9 1 0 -0.148945 -1.106354 -1.454850 10 1 0 -0.757561 -2.540361 -0.543259 11 6 0 1.736277 -0.766393 0.337922 12 1 0 2.051154 -1.384440 -0.491145 13 1 0 1.357031 -1.337903 1.174600 14 6 0 1.817884 0.559913 0.338384 15 1 0 1.511733 1.173025 1.175551 16 1 0 2.206438 1.135264 -0.490191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081784 0.000000 3 H 1.079789 1.805018 0.000000 4 C 1.337166 2.135326 2.129038 0.000000 5 H 2.113649 3.098544 2.482521 1.093714 0.000000 6 C 2.487259 2.793255 3.477722 1.466997 2.163876 7 H 3.404813 3.854072 4.290993 2.163863 2.376354 8 C 2.998369 2.792639 4.076915 2.487307 3.404764 9 H 2.792656 2.210755 3.827945 2.793461 3.854226 10 H 4.076992 3.828067 5.154674 3.477736 4.290840 11 C 3.355585 3.128772 4.105307 3.337711 4.104608 12 H 3.887982 3.373466 4.697894 4.002160 4.902181 13 H 3.863653 3.844501 4.661420 3.459679 4.056843 14 C 2.702888 2.625030 3.167595 3.034929 3.701478 15 H 2.728123 3.048603 2.969624 2.884045 3.240641 16 H 2.757775 2.423857 3.019131 3.514706 4.249080 6 7 8 9 10 6 C 0.000000 7 H 1.093733 0.000000 8 C 1.337144 2.113607 0.000000 9 H 2.135361 3.098545 1.081762 0.000000 10 H 2.128996 2.482420 1.079784 1.804934 0.000000 11 C 3.038890 3.711811 2.710810 2.623674 3.184756 12 H 3.516564 4.258224 2.763817 2.417952 3.037721 13 H 2.883469 3.248811 2.727437 3.039011 2.977994 14 C 3.347244 4.116563 3.370853 3.140151 4.125762 15 H 3.470404 4.068758 3.878091 3.856479 4.679021 16 H 4.013586 4.914653 3.907197 3.391644 4.722110 11 12 13 14 15 11 C 0.000000 12 H 1.080962 0.000000 13 H 1.081888 1.805181 0.000000 14 C 1.328815 2.126744 2.124464 0.000000 15 H 2.124473 3.099915 2.515689 1.081889 0.000000 16 H 2.126764 2.524485 3.099932 1.080991 1.805198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0332329 3.0122870 2.0415288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2087525727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000167 0.000011 -0.000017 Rot= 1.000000 -0.000005 -0.000071 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.778042706623E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.15D-04 Max=1.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.78D-06 Max=3.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.79D-07 Max=6.36D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.50D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.06D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.14D-09 Max=2.11D-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 -0.004594624 0.001162061 -0.001703095 2 1 -0.000310227 0.000151620 -0.000122402 3 1 -0.000633940 0.000097606 -0.000227474 4 6 -0.001372759 0.000149568 -0.000258579 5 1 -0.000060364 -0.000030207 0.000038399 6 6 -0.001345786 0.000019948 -0.000237027 7 1 -0.000052387 0.000036761 0.000040540 8 6 -0.004603845 -0.000574944 -0.001657440 9 1 -0.000320433 -0.000110205 -0.000118850 10 1 -0.000627742 -0.000017864 -0.000222171 11 6 0.006028554 -0.000369541 0.001940448 12 1 0.000519631 -0.000035036 0.000168117 13 1 0.000404870 -0.000028075 0.000114073 14 6 0.006042128 -0.000397127 0.001958561 15 1 0.000406609 -0.000024985 0.000116875 16 1 0.000520315 -0.000029580 0.000170027 ------------------------------------------------------------------- Cartesian Forces: Max 0.006042128 RMS 0.001685486 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 = 0.000000347 at pt 45 Maximum DWI gradient std dev = 0.002697886 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27223 NET REACTION COORDINATE UP TO THIS POINT = 3.53841 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535455 1.532740 -0.615010 2 1 0 -0.025589 1.105674 -1.467977 3 1 0 -0.454469 2.608342 -0.564716 4 6 0 -1.211269 0.808204 0.282544 5 1 0 -1.728433 1.297314 1.113152 6 6 0 -1.304942 -0.656088 0.285613 7 1 0 -1.882684 -1.071645 1.116371 8 6 0 -0.724359 -1.464840 -0.606618 9 1 0 -0.161622 -1.110171 -1.459496 10 1 0 -0.781309 -2.541751 -0.551664 11 6 0 1.756295 -0.767554 0.344254 12 1 0 2.071623 -1.385782 -0.484459 13 1 0 1.372780 -1.339089 1.178924 14 6 0 1.837925 0.558533 0.344770 15 1 0 1.527534 1.172142 1.179964 16 1 0 2.226893 1.134062 -0.483434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081620 0.000000 3 H 1.079819 1.804946 0.000000 4 C 1.336892 2.135100 2.128636 0.000000 5 H 2.113093 3.098166 2.481334 1.093891 0.000000 6 C 2.488815 2.795645 3.478917 1.467288 2.163318 7 H 3.405220 3.855954 4.290473 2.163307 2.373978 8 C 3.003537 2.799600 4.082328 2.488858 3.405182 9 H 2.799622 2.220033 3.835847 2.795822 3.856086 10 H 4.082393 3.835943 5.160470 3.478931 4.290347 11 C 3.385802 3.157258 4.136469 3.360544 4.122889 12 H 3.915567 3.401906 4.726586 4.022344 4.918515 13 H 3.886766 3.865021 4.686291 3.477308 4.070930 14 C 2.739194 2.656708 3.206860 3.060031 3.722246 15 H 2.758239 3.070537 3.005814 2.904971 3.259058 16 H 2.794069 2.458416 3.061015 3.537495 4.268530 6 7 8 9 10 6 C 0.000000 7 H 1.093907 0.000000 8 C 1.336873 2.113057 0.000000 9 H 2.135129 3.098166 1.081603 0.000000 10 H 2.128602 2.481245 1.079815 1.804881 0.000000 11 C 3.063827 3.732399 2.746636 2.655052 3.223334 12 H 3.539301 4.277603 2.799767 2.452354 3.078962 13 H 2.904253 3.267030 2.757166 3.060727 3.013541 14 C 3.369928 4.134704 3.400658 3.168301 4.156409 15 H 3.487866 4.082672 3.900842 3.876718 4.703434 16 H 4.033600 4.930836 3.934381 3.419690 4.750320 11 12 13 14 15 11 C 0.000000 12 H 1.080927 0.000000 13 H 1.081855 1.804828 0.000000 14 C 1.328597 2.126640 2.124415 0.000000 15 H 2.124420 3.099888 2.515994 1.081853 0.000000 16 H 2.126657 2.524623 3.099906 1.080950 1.804839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0204868 2.9570832 2.0154426 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8736103127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000101 0.000007 -0.000009 Rot= 1.000000 -0.000005 -0.000071 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.768829765625E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.12D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.06D-05 Max=2.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.66D-07 Max=6.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.47D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.05D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.02D-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 -0.003889946 0.000848708 -0.001411967 2 1 -0.000285373 0.000112030 -0.000114440 3 1 -0.000510456 0.000068698 -0.000182002 4 6 -0.001336386 0.000129710 -0.000240975 5 1 -0.000057836 -0.000020803 0.000030700 6 6 -0.001312179 0.000035839 -0.000222616 7 1 -0.000051263 0.000027262 0.000032762 8 6 -0.003884922 -0.000353443 -0.001376748 9 1 -0.000292012 -0.000074315 -0.000111751 10 1 -0.000503848 -0.000004836 -0.000177686 11 6 0.005237876 -0.000325679 0.001636164 12 1 0.000466662 -0.000030353 0.000146982 13 1 0.000355522 -0.000023795 0.000096292 14 6 0.005241894 -0.000338867 0.001648669 15 1 0.000355891 -0.000022638 0.000098304 16 1 0.000466377 -0.000027518 0.000148312 ------------------------------------------------------------------- Cartesian Forces: Max 0.005241894 RMS 0.001448260 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 = 0.000000338 at pt 45 Maximum DWI gradient std dev = 0.002656808 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 3.81063 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550228 1.535715 -0.620438 2 1 0 -0.038710 1.110280 -1.473057 3 1 0 -0.476786 2.612005 -0.572755 4 6 0 -1.216758 0.808658 0.281662 5 1 0 -1.731354 1.296526 1.114783 6 6 0 -1.310328 -0.655866 0.284797 7 1 0 -1.885318 -1.070526 1.118098 8 6 0 -0.739088 -1.465936 -0.611914 9 1 0 -0.174998 -1.113046 -1.464467 10 1 0 -0.803417 -2.542588 -0.559507 11 6 0 1.776557 -0.768747 0.350461 12 1 0 2.092990 -1.387139 -0.477675 13 1 0 1.388825 -1.340271 1.183152 14 6 0 1.858183 0.557158 0.351021 15 1 0 1.543585 1.171222 1.184265 16 1 0 2.248209 1.132767 -0.476592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.079846 1.804892 0.000000 4 C 1.336660 2.134903 2.128296 0.000000 5 H 2.112644 3.097846 2.480365 1.094036 0.000000 6 C 2.490027 2.797559 3.479823 1.467514 2.162863 7 H 3.405506 3.857456 4.289986 2.162853 2.372057 8 C 3.007599 2.805172 4.086556 2.490066 3.405477 9 H 2.805194 2.227515 3.842165 2.797709 3.857565 10 H 4.086609 3.842238 5.164948 3.479837 4.289885 11 C 3.415716 3.186088 4.166457 3.384210 4.141857 12 H 3.943356 3.431039 4.754570 4.043829 4.935949 13 H 3.909496 3.885679 4.710010 3.495661 4.085693 14 C 2.775202 2.689127 3.244663 3.085989 3.743631 15 H 2.788165 3.093337 3.040539 2.926712 3.278072 16 H 2.830955 2.494684 3.102094 3.561740 4.289081 6 7 8 9 10 6 C 0.000000 7 H 1.094051 0.000000 8 C 1.336644 2.112613 0.000000 9 H 2.134926 3.097845 1.081470 0.000000 10 H 2.128268 2.480289 1.079844 1.804842 0.000000 11 C 3.089646 3.753621 2.782214 2.687205 3.260494 12 H 3.563523 4.298101 2.836353 2.488504 3.119444 13 H 2.925898 3.285880 2.786767 3.083352 3.047680 14 C 3.393416 4.153500 3.430156 3.196780 4.185881 15 H 3.506011 4.097217 3.923195 3.897074 4.726684 16 H 4.054887 4.948089 3.961757 3.448406 4.777816 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081827 1.804548 0.000000 14 C 1.328415 2.126538 2.124377 0.000000 15 H 2.124378 3.099855 2.516257 1.081823 0.000000 16 H 2.126553 2.524682 3.099872 1.080920 1.804555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0096768 2.9023563 1.9896351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5432252542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= -0.000033 0.000003 -0.000002 Rot= 1.000000 -0.000005 -0.000069 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.760937693039E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.54D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.44D-07 Max=1.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.08D-08 Max=1.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.81D-09 Max=1.93D-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 -0.003270546 0.000595905 -0.001161051 2 1 -0.000257745 0.000078494 -0.000103549 3 1 -0.000406028 0.000046931 -0.000145052 4 6 -0.001286120 0.000113494 -0.000219646 5 1 -0.000056481 -0.000013002 0.000023430 6 6 -0.001264623 0.000046219 -0.000204256 7 1 -0.000051194 0.000019457 0.000025299 8 6 -0.003253973 -0.000180824 -0.001133861 9 1 -0.000261325 -0.000044728 -0.000101509 10 1 -0.000399425 0.000003623 -0.000141565 11 6 0.004530402 -0.000285064 0.001368171 12 1 0.000415705 -0.000026212 0.000127695 13 1 0.000309384 -0.000019999 0.000079598 14 6 0.004528332 -0.000288751 0.001376688 15 1 0.000308830 -0.000020321 0.000081001 16 1 0.000414808 -0.000025223 0.000128606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004530402 RMS 0.001239538 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 = 0.000000322 at pt 45 Maximum DWI gradient std dev = 0.002593959 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 4.08285 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564735 1.538122 -0.625656 2 1 0 -0.052457 1.113966 -1.478315 3 1 0 -0.497500 2.614940 -0.580269 4 6 0 -1.222901 0.809129 0.280722 5 1 0 -1.734727 1.296005 1.116275 6 6 0 -1.316365 -0.655577 0.283921 7 1 0 -1.888426 -1.069616 1.119690 8 6 0 -0.753496 -1.466503 -0.617010 9 1 0 -0.188887 -1.114933 -1.469628 10 1 0 -0.823858 -2.542908 -0.566835 11 6 0 1.797052 -0.769968 0.356518 12 1 0 2.115216 -1.388516 -0.470818 13 1 0 1.405079 -1.341448 1.187223 14 6 0 1.878651 0.555787 0.357112 15 1 0 1.559804 1.170275 1.188395 16 1 0 2.270351 1.131392 -0.469687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081371 0.000000 3 H 1.079870 1.804847 0.000000 4 C 1.336463 2.134730 2.128019 0.000000 5 H 2.112303 3.097590 2.479633 1.094149 0.000000 6 C 2.490902 2.798968 3.480467 1.467688 2.162524 7 H 3.405685 3.858554 4.289579 2.162516 2.370611 8 C 3.010561 2.809293 4.089629 2.490936 3.405663 9 H 2.809314 2.233087 3.846837 2.799093 3.858644 10 H 4.089671 3.846893 5.168181 3.480480 4.289498 11 C 3.445284 3.215043 4.195252 3.408725 4.161602 12 H 3.971312 3.460675 4.781833 4.066630 4.954551 13 H 3.931745 3.906221 4.732530 3.514684 4.101167 14 C 2.810863 2.722046 3.280989 3.112819 3.765734 15 H 2.817757 3.116713 3.073716 2.949194 3.297717 16 H 2.868357 2.532405 3.142316 3.587447 4.310803 6 7 8 9 10 6 C 0.000000 7 H 1.094163 0.000000 8 C 1.336450 2.112277 0.000000 9 H 2.134748 3.097589 1.081361 0.000000 10 H 2.127996 2.479569 1.079869 1.804810 0.000000 11 C 3.116364 3.775576 2.817484 2.719883 3.296220 12 H 3.589231 4.319787 2.873493 2.526135 3.159113 13 H 2.948327 3.305394 2.816086 3.106588 3.080322 14 C 3.417731 4.173048 3.459302 3.225367 4.214160 15 H 3.524792 4.112435 3.945053 3.917292 4.748727 16 H 4.077465 4.966486 3.989288 3.477601 4.804586 11 12 13 14 15 11 C 0.000000 12 H 1.080886 0.000000 13 H 1.081805 1.804331 0.000000 14 C 1.328264 2.126439 2.124348 0.000000 15 H 2.124347 3.099820 2.516484 1.081800 0.000000 16 H 2.126451 2.524679 3.099836 1.080901 1.804336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0007891 2.8482034 1.9641191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2181038991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000033 -0.000002 0.000001 Rot= 1.000000 -0.000005 -0.000065 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754201883009E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.44D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.41D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.08D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.85D-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 -0.002732231 0.000400583 -0.000946121 2 1 -0.000228262 0.000051716 -0.000090568 3 1 -0.000320343 0.000031002 -0.000115471 4 6 -0.001222147 0.000099703 -0.000197074 5 1 -0.000056215 -0.000006853 0.000016570 6 6 -0.001203280 0.000052349 -0.000184406 7 1 -0.000052069 0.000013399 0.000018173 8 6 -0.002707375 -0.000054755 -0.000925043 9 1 -0.000229421 -0.000022027 -0.000088997 10 1 -0.000314019 0.000008720 -0.000112670 11 6 0.003901938 -0.000248125 0.001134451 12 1 0.000367885 -0.000022539 0.000110515 13 1 0.000266862 -0.000016608 0.000064193 14 6 0.003896308 -0.000245536 0.001140187 15 1 0.000265731 -0.000018138 0.000065140 16 1 0.000366639 -0.000022891 0.000111124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901938 RMS 0.001057283 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 = 0.000000301 at pt 45 Maximum DWI gradient std dev = 0.002529620 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 4.35507 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578942 1.539991 -0.630633 2 1 0 -0.066606 1.116737 -1.483593 3 1 0 -0.516673 2.617212 -0.587303 4 6 0 -1.229707 0.809620 0.279727 5 1 0 -1.738688 1.295752 1.117555 6 6 0 -1.323063 -0.655226 0.282987 7 1 0 -1.892149 -1.068900 1.121069 8 6 0 -0.767549 -1.466576 -0.621876 9 1 0 -0.203060 -1.115862 -1.474818 10 1 0 -0.842698 -2.542768 -0.573694 11 6 0 1.817761 -0.771214 0.362395 12 1 0 2.138281 -1.389921 -0.463902 13 1 0 1.421438 -1.342617 1.191064 14 6 0 1.899315 0.554416 0.363017 15 1 0 1.576091 1.169308 1.192284 16 1 0 2.293306 1.129944 -0.462733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081283 0.000000 3 H 1.079889 1.804805 0.000000 4 C 1.336298 2.134577 2.127804 0.000000 5 H 2.112066 3.097398 2.479137 1.094231 0.000000 6 C 2.491465 2.799882 3.480879 1.467821 2.162304 7 H 3.405773 3.859260 4.289277 2.162297 2.369629 8 C 3.012490 2.812007 4.091633 2.491495 3.405757 9 H 2.812026 2.236782 3.849919 2.799984 3.859330 10 H 4.091666 3.849963 5.170288 3.480892 4.289214 11 C 3.474473 3.243898 4.222907 3.434084 4.182218 12 H 3.999436 3.490648 4.808443 4.090758 4.974407 13 H 3.953420 3.926383 4.753852 3.534293 4.117376 14 C 2.846130 2.755180 3.315906 3.140516 3.788664 15 H 2.846858 3.140308 3.105321 2.972312 3.318032 16 H 2.906225 2.571286 3.181740 3.614620 4.333795 6 7 8 9 10 6 C 0.000000 7 H 1.094243 0.000000 8 C 1.336287 2.112044 0.000000 9 H 2.134590 3.097396 1.081276 0.000000 10 H 2.127785 2.479084 1.079888 1.804778 0.000000 11 C 3.143969 3.798373 2.852394 2.752790 3.330572 12 H 3.616424 4.342759 2.911130 2.564944 3.198022 13 H 2.971430 3.325610 2.844957 3.130070 3.111438 14 C 3.442871 4.193447 3.488063 3.253835 4.241298 15 H 3.544128 4.128358 3.966322 3.937107 4.769563 16 H 4.101348 4.986119 4.016974 3.507108 4.830699 11 12 13 14 15 11 C 0.000000 12 H 1.080878 0.000000 13 H 1.081788 1.804166 0.000000 14 C 1.328136 2.126345 2.124326 0.000000 15 H 2.124323 3.099784 2.516682 1.081781 0.000000 16 H 2.126354 2.524629 3.099799 1.080891 1.804170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9937469 2.7947373 1.9388951 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.8985712843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000096 -0.000006 0.000003 Rot= 1.000000 -0.000004 -0.000058 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748470467892E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.36D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.07D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.61D-09 Max=1.77D-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 -0.002269420 0.000257673 -0.000762797 2 1 -0.000198093 0.000031758 -0.000076542 3 1 -0.000251773 0.000019752 -0.000091784 4 6 -0.001146445 0.000087614 -0.000175631 5 1 -0.000056679 -0.000002313 0.000010288 6 6 -0.001130127 0.000055222 -0.000165420 7 1 -0.000053517 0.000009010 0.000011586 8 6 -0.002239672 0.000028959 -0.000746322 9 1 -0.000197505 -0.000006135 -0.000075293 10 1 -0.000245913 0.000011360 -0.000089542 11 6 0.003347667 -0.000215068 0.000932610 12 1 0.000323970 -0.000019251 0.000095600 13 1 0.000228080 -0.000013537 0.000050098 14 6 0.003340216 -0.000208195 0.000936448 15 1 0.000226636 -0.000016167 0.000050713 16 1 0.000322574 -0.000020682 0.000095989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347667 RMS 0.000899170 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 = 0.000000276 at pt 45 Maximum DWI gradient std dev = 0.002479391 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 4.62729 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592819 1.541389 -0.635334 2 1 0 -0.080898 1.118674 -1.488725 3 1 0 -0.534433 2.618916 -0.593881 4 6 0 -1.237170 0.810138 0.278669 5 1 0 -1.743384 1.295752 1.118540 6 6 0 -1.330420 -0.654817 0.281986 7 1 0 -1.896637 -1.068345 1.122149 8 6 0 -0.781222 -1.466221 -0.626474 9 1 0 -0.217266 -1.115946 -1.479866 10 1 0 -0.860078 -2.542243 -0.580107 11 6 0 1.838664 -0.772482 0.368064 12 1 0 2.162197 -1.391361 -0.456927 13 1 0 1.437771 -1.343772 1.194594 14 6 0 1.920158 0.553043 0.368707 15 1 0 1.592324 1.168331 1.195851 16 1 0 2.317092 1.128429 -0.455727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.079904 1.804762 0.000000 4 C 1.336158 2.134441 2.127643 0.000000 5 H 2.111922 3.097265 2.478854 1.094284 0.000000 6 C 2.491757 2.800355 3.481101 1.467923 2.162193 7 H 3.405789 3.859614 4.289086 2.162187 2.369061 8 C 3.013519 2.813470 4.092715 2.491783 3.405778 9 H 2.813486 2.238794 3.851592 2.800437 3.859668 10 H 4.092741 3.851626 5.171441 3.481113 4.289037 11 C 3.503273 3.272439 4.249531 3.460265 4.203793 12 H 4.027775 3.520846 4.834552 4.116236 4.995622 13 H 3.974430 3.945908 4.774006 3.554371 4.134322 14 C 2.880969 2.788227 3.349541 3.169057 3.812533 15 H 2.875285 3.163714 3.135353 2.995925 3.339036 16 H 2.944550 2.611041 3.220533 3.643271 4.358186 6 7 8 9 10 6 C 0.000000 7 H 1.094295 0.000000 8 C 1.336149 2.111904 0.000000 9 H 2.134449 3.097262 1.081211 0.000000 10 H 2.127629 2.478811 1.079903 1.804744 0.000000 11 C 3.172435 3.822127 2.886898 2.785617 3.363672 12 H 3.645115 4.367145 2.949249 2.604631 3.236333 13 H 2.995061 3.346549 2.873188 3.153378 3.141020 14 C 3.468818 4.214795 3.516428 3.281970 4.267406 15 H 3.563909 4.144997 3.986910 3.956261 4.789224 16 H 4.126564 5.007097 4.044863 3.536814 4.856307 11 12 13 14 15 11 C 0.000000 12 H 1.080878 0.000000 13 H 1.081775 1.804046 0.000000 14 C 1.328028 2.126256 2.124310 0.000000 15 H 2.124305 3.099751 2.516853 1.081768 0.000000 16 H 2.126263 2.524547 3.099765 1.080888 1.804049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9884064 2.7420751 1.9139463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.5847064887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000153 -0.000009 0.000004 Rot= 1.000000 -0.000004 -0.000048 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.743606260839E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.29D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=1.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.05D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001875289 0.000159978 -0.000606944 2 1 -0.000168439 0.000018060 -0.000062515 3 1 -0.000197877 0.000012203 -0.000072535 4 6 -0.001062302 0.000076798 -0.000156952 5 1 -0.000057408 0.000000770 0.000004785 6 6 -0.001048420 0.000055687 -0.000148949 7 1 -0.000055082 0.000006083 0.000005772 8 6 -0.001843773 0.000076526 -0.000593883 9 1 -0.000166744 0.000003636 -0.000061467 10 1 -0.000192600 0.000012197 -0.000070753 11 6 0.002862093 -0.000185914 0.000759899 12 1 0.000284400 -0.000016266 0.000083033 13 1 0.000193000 -0.000010697 0.000037192 14 6 0.002854090 -0.000175859 0.000762480 15 1 0.000191403 -0.000014473 0.000037568 16 1 0.000282949 -0.000018729 0.000083268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862093 RMS 0.000762722 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 = 0.000000249 at pt 45 Maximum DWI gradient std dev = 0.002459764 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 4.89951 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606342 1.542409 -0.639714 2 1 0 -0.095070 1.119927 -1.493546 3 1 0 -0.550949 2.620170 -0.599987 4 6 0 -1.245278 0.810683 0.277532 5 1 0 -1.748961 1.295973 1.119151 6 6 0 -1.338422 -0.654355 0.280901 7 1 0 -1.902038 -1.067902 1.122840 8 6 0 -0.794499 -1.465535 -0.630756 9 1 0 -0.231256 -1.115366 -1.484601 10 1 0 -0.876178 -2.541428 -0.586056 11 6 0 1.859738 -0.773770 0.373494 12 1 0 2.187018 -1.392847 -0.449876 13 1 0 1.453915 -1.344905 1.197712 14 6 0 1.941161 0.551668 0.374153 15 1 0 1.608345 1.167353 1.198999 16 1 0 2.341766 1.126850 -0.448650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081165 0.000000 3 H 1.079915 1.804717 0.000000 4 C 1.336041 2.134322 2.127528 0.000000 5 H 2.111852 3.097182 2.478743 1.094314 0.000000 6 C 2.491836 2.800476 3.481177 1.468000 2.162171 7 H 3.405753 3.859690 4.288992 2.162165 2.368828 8 C 3.013837 2.813934 4.093074 2.491859 3.405745 9 H 2.813946 2.239455 3.852139 2.800540 3.859729 10 H 4.093094 3.852167 5.171853 3.481188 4.288954 11 C 3.531689 3.300485 4.275267 3.487238 4.226411 12 H 4.056430 3.551226 4.860381 4.143106 5.018319 13 H 3.994668 3.964545 4.793018 3.574764 4.151966 14 C 2.915350 2.820896 3.382050 3.198409 3.837448 15 H 2.902821 3.186483 3.163792 3.019848 3.360718 16 H 2.983376 2.651419 3.258942 3.673444 4.384136 6 7 8 9 10 6 C 0.000000 7 H 1.094324 0.000000 8 C 1.336033 2.111837 0.000000 9 H 2.134326 3.097179 1.081163 0.000000 10 H 2.127517 2.478709 1.079914 1.804705 0.000000 11 C 3.201729 3.846946 2.920964 2.818060 3.395673 12 H 3.675342 4.393109 2.987883 2.644939 3.274287 13 H 3.019031 3.368198 2.900554 3.176050 3.169043 14 C 3.495548 4.237182 3.544402 3.309587 4.292627 15 H 3.583987 4.162326 4.006715 3.974500 4.807738 16 H 4.153158 5.029552 4.073055 3.566675 4.881630 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081768 1.803963 0.000000 14 C 1.327937 2.126172 2.124299 0.000000 15 H 2.124292 3.099722 2.517000 1.081760 0.000000 16 H 2.126177 2.524445 3.099735 1.080891 1.803966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9845695 2.6903279 1.8892408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.2763562945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000202 -0.000013 0.000005 Rot= 1.000000 -0.000003 -0.000036 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.739487267701E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.96D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.23D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.02D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.52D-09 Max=1.63D-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 -0.001542197 0.000098556 -0.000474966 2 1 -0.000140353 0.000009567 -0.000049318 3 1 -0.000155931 0.000007491 -0.000056591 4 6 -0.000973613 0.000067036 -0.000141620 5 1 -0.000057985 0.000002639 0.000000201 6 6 -0.000962040 0.000054462 -0.000135584 7 1 -0.000056363 0.000004330 0.000000887 8 6 -0.001511435 0.000095804 -0.000464402 9 1 -0.000138076 0.000008463 -0.000048378 10 1 -0.000151310 0.000011727 -0.000055188 11 6 0.002439276 -0.000160588 0.000613316 12 1 0.000249299 -0.000013468 0.000072875 13 1 0.000161498 -0.000007981 0.000025236 14 6 0.002431557 -0.000147749 0.000615091 15 1 0.000159839 -0.000013132 0.000025437 16 1 0.000247835 -0.000017155 0.000073005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439276 RMS 0.000645476 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 = 0.000000222 at pt 45 Maximum DWI gradient std dev = 0.002516255 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 5.17173 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619485 1.543161 -0.643723 2 1 0 -0.108864 1.120690 -1.497904 3 1 0 -0.566393 2.621103 -0.605568 4 6 0 -1.254014 0.811259 0.276294 5 1 0 -1.755555 1.296373 1.119309 6 6 0 -1.347058 -0.653844 0.279706 7 1 0 -1.908492 -1.067511 1.123059 8 6 0 -0.807366 -1.464629 -0.634669 9 1 0 -0.244788 -1.114346 -1.488863 10 1 0 -0.891185 -2.540428 -0.591492 11 6 0 1.880963 -0.775074 0.378653 12 1 0 2.212851 -1.394389 -0.442704 13 1 0 1.469663 -1.346003 1.200292 14 6 0 1.962306 0.550290 0.379326 15 1 0 1.623952 1.166389 1.201603 16 1 0 2.367439 1.125205 -0.441457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081129 0.000000 3 H 1.079922 1.804670 0.000000 4 C 1.335942 2.134219 2.127449 0.000000 5 H 2.111834 3.097137 2.478753 1.094328 0.000000 6 C 2.491770 2.800356 3.481153 1.468058 2.162209 7 H 3.405682 3.859577 4.288969 2.162205 2.368829 8 C 3.013666 2.813708 4.092935 2.491789 3.405677 9 H 2.813717 2.239183 3.851911 2.800405 3.859604 10 H 4.092951 3.851933 5.171758 3.481163 4.288941 11 C 3.559734 3.327882 4.300263 3.514970 4.250144 12 H 4.085552 3.581819 4.886194 4.171450 5.042650 13 H 4.014001 3.982033 4.810881 3.595271 4.170220 14 C 2.949248 2.852910 3.413590 3.228535 3.863509 15 H 2.929197 3.208127 3.190559 3.043847 3.383006 16 H 3.022798 2.692244 3.297273 3.705219 4.411844 6 7 8 9 10 6 C 0.000000 7 H 1.094337 0.000000 8 C 1.335935 2.111822 0.000000 9 H 2.134221 3.097134 1.081128 0.000000 10 H 2.127441 2.478726 1.079922 1.804664 0.000000 11 C 3.231812 3.872936 2.954560 2.849832 3.426728 12 H 3.707186 4.420852 3.027126 2.685676 3.312187 13 H 3.043103 3.390495 2.926776 3.197587 3.195426 14 C 3.523032 4.260693 3.571998 3.336526 4.317110 15 H 3.604169 4.180268 4.025600 3.991559 4.825100 16 H 4.181217 5.053642 4.101701 3.596717 4.906934 11 12 13 14 15 11 C 0.000000 12 H 1.080892 0.000000 13 H 1.081766 1.803914 0.000000 14 C 1.327858 2.126096 2.124291 0.000000 15 H 2.124283 3.099698 2.517125 1.081758 0.000000 16 H 2.126099 2.524332 3.099711 1.080899 1.803917 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9820149 2.6395977 1.8647406 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.9732469117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000246 -0.000015 0.000008 Rot= 1.000000 -0.000002 -0.000021 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.736006013683E-01 A.U. after 11 cycles NFock= 10 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=1.54D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.97D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=2.00D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.48D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001262294 0.000063617 -0.000363904 2 1 -0.000114602 0.000004943 -0.000037461 3 1 -0.000123340 0.000004822 -0.000043234 4 6 -0.000884209 0.000058219 -0.000129239 5 1 -0.000058128 0.000003594 -0.000003442 6 6 -0.000874813 0.000052152 -0.000124928 7 1 -0.000057097 0.000003420 -0.000003041 8 6 -0.001233991 0.000095492 -0.000355153 9 1 -0.000112107 0.000009770 -0.000036565 10 1 -0.000119408 0.000010390 -0.000042136 11 6 0.002073128 -0.000139008 0.000489761 12 1 0.000218495 -0.000010693 0.000065229 13 1 0.000133417 -0.000005252 0.000013862 14 6 0.002066146 -0.000123113 0.000491038 15 1 0.000131752 -0.000012265 0.000013941 16 1 0.000217051 -0.000016087 0.000065273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073128 RMS 0.000545123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 45 Maximum DWI gradient std dev = 0.002783488 at pt 72 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 5.44395 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632220 1.543753 -0.647305 2 1 0 -0.122036 1.121159 -1.501653 3 1 0 -0.580914 2.621836 -0.610550 4 6 0 -1.263365 0.811865 0.274927 5 1 0 -1.763295 1.296909 1.118944 6 6 0 -1.356314 -0.653288 0.278375 7 1 0 -1.916135 -1.067116 1.122725 8 6 0 -0.819805 -1.463613 -0.638157 9 1 0 -0.257634 -1.113111 -1.492497 10 1 0 -0.905262 -2.539343 -0.596339 11 6 0 1.902315 -0.776392 0.383506 12 1 0 2.239861 -1.396001 -0.435340 13 1 0 1.484747 -1.347050 1.202172 14 6 0 1.983572 0.548910 0.384189 15 1 0 1.638881 1.165452 1.203502 16 1 0 2.394281 1.123486 -0.434074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081103 0.000000 3 H 1.079929 1.804623 0.000000 4 C 1.335857 2.134134 2.127393 0.000000 5 H 2.111847 3.097119 2.478832 1.094332 0.000000 6 C 2.491624 2.800109 3.481074 1.468103 2.162281 7 H 3.405596 3.859366 4.288989 2.162277 2.368963 8 C 3.013225 2.813105 4.092521 2.491640 3.405592 9 H 2.813111 2.238400 3.851256 2.800145 3.859383 10 H 4.092533 3.851274 5.171380 3.481083 4.288968 11 C 3.587411 3.354478 4.324642 3.543427 4.275061 12 H 4.115330 3.612711 4.912279 4.201397 5.068809 13 H 4.032228 3.998060 4.827523 3.615635 4.188941 14 C 2.982627 2.884000 3.444288 3.259399 3.890807 15 H 2.954065 3.228104 3.215482 3.067622 3.405765 16 H 3.062973 2.733420 3.335863 3.738738 4.441551 6 7 8 9 10 6 C 0.000000 7 H 1.094340 0.000000 8 C 1.335852 2.111837 0.000000 9 H 2.134133 3.097116 1.081104 0.000000 10 H 2.127387 2.478810 1.079929 1.804621 0.000000 11 C 3.262648 3.900196 2.987642 2.880650 3.456962 12 H 3.740787 4.450622 3.067126 2.726736 3.350366 13 H 3.066975 3.413309 2.951501 3.217431 3.219993 14 C 3.551242 4.285405 3.599218 3.362628 4.340980 15 H 3.624207 4.198693 4.043369 4.007123 4.841240 16 H 4.210876 5.079571 4.130990 3.627020 4.932507 11 12 13 14 15 11 C 0.000000 12 H 1.080907 0.000000 13 H 1.081771 1.803895 0.000000 14 C 1.327791 2.126027 2.124285 0.000000 15 H 2.124277 3.099681 2.517226 1.081763 0.000000 16 H 2.126029 2.524215 3.099693 1.080913 1.803897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9805403 2.5899792 1.8404148 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6751779764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000283 -0.000018 0.000013 Rot= 1.000000 -0.000001 -0.000004 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.733068156760E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.98D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.13D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.97D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001028074 0.000045759 -0.000271293 2 1 -0.000091642 0.000002817 -0.000027135 3 1 -0.000097886 0.000003479 -0.000032091 4 6 -0.000797348 0.000050348 -0.000118830 5 1 -0.000057698 0.000003938 -0.000006236 6 6 -0.000790002 0.000049170 -0.000116050 7 1 -0.000057180 0.000003040 -0.000006105 8 6 -0.001003079 0.000083964 -0.000263838 9 1 -0.000089143 0.000008963 -0.000026224 10 1 -0.000094632 0.000008624 -0.000031245 11 6 0.001757559 -0.000121128 0.000386192 12 1 0.000191635 -0.000007711 0.000060300 13 1 0.000108687 -0.000002311 0.000002554 14 6 0.001751620 -0.000101190 0.000387180 15 1 0.000107005 -0.000012049 0.000002542 16 1 0.000190178 -0.000015710 0.000060277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757559 RMS 0.000459576 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 = 0.000000169 at pt 45 Maximum DWI gradient std dev = 0.003572898 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27221 NET REACTION COORDINATE UP TO THIS POINT = 5.71616 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644511 1.544273 -0.650403 2 1 0 -0.134353 1.121498 -1.504654 3 1 0 -0.594618 2.622469 -0.614856 4 6 0 -1.273319 0.812504 0.273413 5 1 0 -1.772305 1.297546 1.117990 6 6 0 -1.366188 -0.652689 0.276885 7 1 0 -1.925099 -1.066665 1.121764 8 6 0 -0.831787 -1.462579 -0.641158 9 1 0 -0.269569 -1.111850 -1.495353 10 1 0 -0.918531 -2.538257 -0.600524 11 6 0 1.923760 -0.777721 0.388009 12 1 0 2.268282 -1.397702 -0.427671 13 1 0 1.498823 -1.348025 1.203139 14 6 0 2.004929 0.547528 0.388702 15 1 0 1.652793 1.164565 1.204486 16 1 0 2.422530 1.121682 -0.426387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081085 0.000000 3 H 1.079935 1.804578 0.000000 4 C 1.335786 2.134068 2.127353 0.000000 5 H 2.111873 3.097118 2.478935 1.094332 0.000000 6 C 2.491450 2.799828 3.480974 1.468137 2.162361 7 H 3.405507 3.859132 4.289025 2.162358 2.369147 8 C 3.012693 2.812382 4.092012 2.491464 3.405506 9 H 2.812386 2.237457 3.850464 2.799855 3.859141 10 H 4.092020 3.850479 5.170901 3.480983 4.289010 11 C 3.614689 3.380094 4.348478 3.572572 4.301221 12 H 4.145985 3.644024 4.938928 4.233139 5.097035 13 H 4.049060 4.012225 4.842770 3.635526 4.207918 14 C 3.015422 2.913891 3.474212 3.290959 3.919423 15 H 2.976977 3.245795 3.238263 3.090789 3.428769 16 H 3.104111 2.774943 3.375065 3.774204 4.473552 6 7 8 9 10 6 C 0.000000 7 H 1.094339 0.000000 8 C 1.335781 2.111865 0.000000 9 H 2.134065 3.097116 1.081087 0.000000 10 H 2.127349 2.478919 1.079935 1.804580 0.000000 11 C 3.294198 3.928817 3.020142 2.910221 3.486445 12 H 3.776349 4.482720 3.108088 2.768094 3.389177 13 H 3.090263 3.436427 2.974272 3.234941 3.242445 14 C 3.580147 4.311394 3.626031 3.387704 4.364316 15 H 3.643775 4.217409 4.059732 4.020780 4.855992 16 H 4.242330 5.107594 4.161143 3.657697 4.958645 11 12 13 14 15 11 C 0.000000 12 H 1.080927 0.000000 13 H 1.081783 1.803905 0.000000 14 C 1.327733 2.125968 2.124282 0.000000 15 H 2.124273 3.099673 2.517304 1.081775 0.000000 16 H 2.125969 2.524101 3.099684 1.080932 1.803908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800059 2.5415676 1.8162557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3822454965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000315 -0.000020 0.000020 Rot= 1.000000 0.000001 0.000017 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.730590870108E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=1.54D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.99D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.09D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=1.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.61D-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 -0.000832764 0.000037161 -0.000194864 2 1 -0.000071675 0.000002035 -0.000018273 3 1 -0.000077815 0.000002858 -0.000022964 4 6 -0.000715451 0.000043497 -0.000109422 5 1 -0.000056665 0.000003919 -0.000008360 6 6 -0.000710051 0.000045745 -0.000108031 7 1 -0.000056601 0.000002943 -0.000008501 8 6 -0.000811195 0.000068132 -0.000188312 9 1 -0.000069258 0.000007202 -0.000017290 10 1 -0.000075191 0.000006807 -0.000022327 11 6 0.001486827 -0.000107078 0.000299744 12 1 0.000168148 -0.000004167 0.000058532 13 1 0.000087362 0.000001141 -0.000009438 14 6 0.001482146 -0.000081110 0.000300581 15 1 0.000085590 -0.000012784 -0.000009525 16 1 0.000166593 -0.000016302 0.000058449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486827 RMS 0.000386996 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 = 0.000000145 at pt 45 Maximum DWI gradient std dev = 0.005674051 at pt 13 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27220 NET REACTION COORDINATE UP TO THIS POINT = 5.98836 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656301 1.544777 -0.652958 2 1 0 -0.145586 1.121806 -1.506765 3 1 0 -0.607560 2.623065 -0.618424 4 6 0 -1.283874 0.813175 0.271742 5 1 0 -1.782699 1.298263 1.116387 6 6 0 -1.376678 -0.652048 0.275223 7 1 0 -1.935518 -1.066123 1.120099 8 6 0 -0.843260 -1.461589 -0.643612 9 1 0 -0.280360 -1.110693 -1.497276 10 1 0 -0.931054 -2.537226 -0.603986 11 6 0 1.945251 -0.779058 0.392111 12 1 0 2.298421 -1.399511 -0.419536 13 1 0 1.511445 -1.348900 1.202912 14 6 0 2.026329 0.546147 0.392813 15 1 0 1.665246 1.163753 1.204276 16 1 0 2.452494 1.119777 -0.418235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079941 1.804536 0.000000 4 C 1.335724 2.134020 2.127322 0.000000 5 H 2.111900 3.097128 2.479036 1.094332 0.000000 6 C 2.491285 2.799576 3.480878 1.468163 2.162434 7 H 3.405426 3.858926 4.289061 2.162432 2.369323 8 C 3.012188 2.811710 4.091526 2.491298 3.405426 9 H 2.811712 2.236583 3.849726 2.799595 3.858928 10 H 4.091532 3.849738 5.170441 3.480886 4.289051 11 C 3.641490 3.404499 4.371781 3.602353 4.328678 12 H 4.177762 3.675905 4.966427 4.266929 5.127629 13 H 4.064080 4.023989 4.856331 3.654512 4.226860 14 C 3.047524 2.942277 3.503364 3.323162 3.949421 15 H 2.997345 3.260462 3.258446 3.112849 3.451686 16 H 3.146479 2.816899 3.415243 3.811892 4.508191 6 7 8 9 10 6 C 0.000000 7 H 1.094339 0.000000 8 C 1.335720 2.111894 0.000000 9 H 2.134015 3.097126 1.081077 0.000000 10 H 2.127319 2.479024 1.079941 1.804541 0.000000 11 C 3.326410 3.958881 3.051944 2.938215 3.515181 12 H 3.814150 4.517506 3.150273 2.809813 3.428983 13 H 3.112469 3.459534 2.994492 3.249357 3.262331 14 C 3.609702 4.338731 3.652358 3.411505 4.387130 15 H 3.662454 4.236146 4.074274 4.031980 4.869068 16 H 4.275840 5.138024 4.192403 3.688878 4.985637 11 12 13 14 15 11 C 0.000000 12 H 1.080954 0.000000 13 H 1.081807 1.803948 0.000000 14 C 1.327684 2.125919 2.124281 0.000000 15 H 2.124272 3.099677 2.517356 1.081799 0.000000 16 H 2.125920 2.523996 3.099687 1.080957 1.803950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803635 2.4944723 1.7922895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0950365248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000343 -0.000021 0.000027 Rot= 1.000000 0.000002 0.000042 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.728501277009E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=1.54D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.00D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.05D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.93D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000670522 0.000032332 -0.000132316 2 1 -0.000054716 0.000001818 -0.000010640 3 1 -0.000061825 0.000002525 -0.000015668 4 6 -0.000640033 0.000037795 -0.000100468 5 1 -0.000055061 0.000003704 -0.000010065 6 6 -0.000636505 0.000041925 -0.000100377 7 1 -0.000055403 0.000002980 -0.000010505 8 6 -0.000651997 0.000052730 -0.000126354 9 1 -0.000052391 0.000005256 -0.000009509 10 1 -0.000059753 0.000005209 -0.000015212 11 6 0.001255667 -0.000097282 0.000227806 12 1 0.000147221 0.000000496 0.000060751 13 1 0.000069737 0.000005582 -0.000023238 14 6 0.001252446 -0.000061776 0.000228581 15 1 0.000067726 -0.000014976 -0.000023394 16 1 0.000145410 -0.000018318 0.000060608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255667 RMS 0.000325781 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 = 0.000000123 at pt 45 Maximum DWI gradient std dev = 0.009937699 at pt 13 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27219 NET REACTION COORDINATE UP TO THIS POINT = 6.26055 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667516 1.545288 -0.654907 2 1 0 -0.155505 1.122123 -1.507835 3 1 0 -0.619738 2.623653 -0.621207 4 6 0 -1.295021 0.813879 0.269916 5 1 0 -1.794582 1.299053 1.114080 6 6 0 -1.387785 -0.651366 0.273386 7 1 0 -1.947522 -1.065469 1.117657 8 6 0 -0.854149 -1.460675 -0.645452 9 1 0 -0.289759 -1.109705 -1.498097 10 1 0 -0.942843 -2.536277 -0.606683 11 6 0 1.966713 -0.780398 0.395748 12 1 0 2.330655 -1.401455 -0.410709 13 1 0 1.522052 -1.349638 1.201124 14 6 0 2.047700 0.544771 0.396461 15 1 0 1.675681 1.163048 1.202504 16 1 0 2.484556 1.117751 -0.409390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079949 1.804498 0.000000 4 C 1.335672 2.133989 2.127297 0.000000 5 H 2.111924 3.097146 2.479123 1.094334 0.000000 6 C 2.491145 2.799380 3.480797 1.468182 2.162494 7 H 3.405357 3.858769 4.289090 2.162492 2.369465 8 C 3.011767 2.811166 4.091122 2.491157 3.405358 9 H 2.811167 2.235884 3.849128 2.799392 3.858766 10 H 4.091125 3.849139 5.170057 3.480804 4.289083 11 C 3.667678 3.427394 4.394484 3.632694 4.357460 12 H 4.210934 3.708521 4.995060 4.303078 5.160940 13 H 4.076722 4.032650 4.867772 3.672037 4.245374 14 C 3.078767 2.968803 3.531660 3.355923 3.980835 15 H 3.014408 3.271216 3.275399 3.133163 3.474053 16 H 3.190396 2.859462 3.456768 3.852142 4.545861 6 7 8 9 10 6 C 0.000000 7 H 1.094340 0.000000 8 C 1.335669 2.111920 0.000000 9 H 2.133984 3.097145 1.081074 0.000000 10 H 2.127295 2.479114 1.079949 1.804507 0.000000 11 C 3.359208 3.990446 3.082879 2.964247 3.543091 12 H 3.854532 4.555392 3.193993 2.852035 3.470161 13 H 3.132959 3.482192 3.011396 3.259758 3.279022 14 C 3.639841 4.367470 3.678060 3.433708 4.409365 15 H 3.679698 4.254538 4.086429 4.040001 4.880044 16 H 4.311726 5.171232 4.225040 3.720708 5.013772 11 12 13 14 15 11 C 0.000000 12 H 1.080990 0.000000 13 H 1.081845 1.804031 0.000000 14 C 1.327641 2.125883 2.124282 0.000000 15 H 2.124273 3.099697 2.517379 1.081837 0.000000 16 H 2.125883 2.523903 3.099707 1.080993 1.804033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816624 2.4488353 1.7685834 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8147681731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000369 -0.000023 0.000034 Rot= 1.000000 0.000004 0.000071 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726734975256E-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=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.00D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.02D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.91D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536467 0.000028147 -0.000081246 2 1 -0.000040677 0.000001771 -0.000003907 3 1 -0.000048979 0.000002222 -0.000009962 4 6 -0.000571814 0.000033394 -0.000091964 5 1 -0.000052929 0.000003360 -0.000011638 6 6 -0.000570149 0.000037623 -0.000093152 7 1 -0.000053616 0.000003096 -0.000012460 8 6 -0.000520352 0.000040282 -0.000075596 9 1 -0.000038424 0.000003503 -0.000002522 10 1 -0.000047383 0.000003960 -0.000009671 11 6 0.001059347 -0.000092647 0.000168056 12 1 0.000127681 0.000007162 0.000068365 13 1 0.000056512 0.000011753 -0.000040532 14 6 0.001057879 -0.000041693 0.000168828 15 1 0.000054016 -0.000019446 -0.000040758 16 1 0.000125356 -0.000022486 0.000068159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059347 RMS 0.000274592 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 = 0.000000122 at pt 37 Maximum DWI gradient std dev = 0.018078427 at pt 13 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27216 NET REACTION COORDINATE UP TO THIS POINT = 6.53271 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678058 1.545806 -0.656184 2 1 0 -0.163877 1.122440 -1.507710 3 1 0 -0.631099 2.624236 -0.623170 4 6 0 -1.306740 0.814615 0.267948 5 1 0 -1.808034 1.299916 1.111017 6 6 0 -1.399498 -0.650645 0.271382 7 1 0 -1.961229 -1.064694 1.114361 8 6 0 -0.864352 -1.459848 -0.646608 9 1 0 -0.297501 -1.108910 -1.497636 10 1 0 -0.953855 -2.535418 -0.608585 11 6 0 1.988034 -0.781732 0.398845 12 1 0 2.365417 -1.403561 -0.400878 13 1 0 1.529954 -1.350196 1.197300 14 6 0 2.068931 0.543405 0.399567 15 1 0 1.683412 1.162491 1.198697 16 1 0 2.519148 1.115579 -0.399541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081072 0.000000 3 H 1.079957 1.804466 0.000000 4 C 1.335628 2.133975 2.127278 0.000000 5 H 2.111944 3.097173 2.479194 1.094339 0.000000 6 C 2.491034 2.799242 3.480734 1.468197 2.162540 7 H 3.405300 3.858664 4.289110 2.162538 2.369569 8 C 3.011437 2.810761 4.090807 2.491044 3.405302 9 H 2.810761 2.235370 3.848683 2.799250 3.858656 10 H 4.090809 3.848690 5.169760 3.480741 4.289107 11 C 3.693043 3.448412 4.416446 3.663467 4.387549 12 H 4.245785 3.742070 5.025105 4.341932 5.197337 13 H 4.086263 4.037334 4.876512 3.687402 4.262945 14 C 3.108918 2.993062 3.558934 3.389105 4.013643 15 H 3.027219 3.276998 3.288291 3.150923 3.495250 16 H 3.236216 2.902880 3.500017 3.895323 4.586968 6 7 8 9 10 6 C 0.000000 7 H 1.094346 0.000000 8 C 1.335626 2.111942 0.000000 9 H 2.133971 3.097173 1.081077 0.000000 10 H 2.127277 2.479188 1.079957 1.804478 0.000000 11 C 3.392463 4.023520 3.112703 2.987868 3.570020 12 H 3.897872 4.596809 3.239593 2.894966 3.513092 13 H 3.150934 3.503819 3.024024 3.265041 3.291699 14 C 3.670448 4.397625 3.702926 3.453915 4.430888 15 H 3.694822 4.272104 4.095475 4.043944 4.888351 16 H 4.350342 5.207617 4.259336 3.753355 5.043335 11 12 13 14 15 11 C 0.000000 12 H 1.081040 0.000000 13 H 1.081905 1.804168 0.000000 14 C 1.327605 2.125863 2.124288 0.000000 15 H 2.124279 3.099741 2.517368 1.081897 0.000000 16 H 2.125863 2.523827 3.099750 1.081042 1.804168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9840338 2.4048550 1.7452505 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.5433843207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000392 -0.000024 0.000039 Rot= 1.000000 0.000006 0.000105 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.725234589312E-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=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.01D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.98D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.89D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426602 0.000023234 -0.000039251 2 1 -0.000029414 0.000001782 0.000002288 3 1 -0.000038635 0.000001863 -0.000005545 4 6 -0.000510961 0.000030452 -0.000084322 5 1 -0.000050296 0.000002885 -0.000013398 6 6 -0.000511207 0.000032636 -0.000086893 7 1 -0.000051254 0.000003325 -0.000014741 8 6 -0.000412175 0.000031697 -0.000033640 9 1 -0.000027252 0.000001997 0.000004116 10 1 -0.000037429 0.000003100 -0.000005420 11 6 0.000893712 -0.000094720 0.000118478 12 1 0.000107801 0.000017151 0.000083553 13 1 0.000049035 0.000020782 -0.000063736 14 6 0.000894471 -0.000018797 0.000119276 15 1 0.000045653 -0.000027471 -0.000064046 16 1 0.000104554 -0.000029917 0.000083282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894471 RMS 0.000232434 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 = 0.000000122 at pt 45 Maximum DWI gradient std dev = 0.033189261 at pt 18 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27213 NET REACTION COORDINATE UP TO THIS POINT = 6.80484 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687805 1.546315 -0.656721 2 1 0 -0.170477 1.122727 -1.506239 3 1 0 -0.641552 2.624802 -0.624274 4 6 0 -1.318977 0.815379 0.265863 5 1 0 -1.823080 1.300857 1.107164 6 6 0 -1.411778 -0.649889 0.269224 7 1 0 -1.976715 -1.063796 1.110139 8 6 0 -0.873740 -1.459110 -0.647007 9 1 0 -0.303313 -1.108305 -1.495713 10 1 0 -0.964012 -2.534648 -0.609665 11 6 0 2.009048 -0.783051 0.401314 12 1 0 2.403134 -1.405857 -0.389641 13 1 0 1.534365 -1.350520 1.190850 14 6 0 2.089859 0.542061 0.402047 15 1 0 1.687653 1.162126 1.192265 16 1 0 2.556701 1.113236 -0.388284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081081 0.000000 3 H 1.079967 1.804440 0.000000 4 C 1.335592 2.133978 2.127266 0.000000 5 H 2.111964 3.097209 2.479257 1.094347 0.000000 6 C 2.490948 2.799155 3.480688 1.468208 2.162573 7 H 3.405255 3.858603 4.289126 2.162573 2.369640 8 C 3.011186 2.810470 4.090571 2.490958 3.405258 9 H 2.810471 2.235008 3.848364 2.799158 3.858591 10 H 4.090570 3.848368 5.169538 3.480695 4.289126 11 C 3.717311 3.467143 4.437451 3.694466 4.418835 12 H 4.282587 3.776771 5.056815 4.383798 5.237137 13 H 4.091847 4.037045 4.881852 3.699768 4.278930 14 C 3.137663 3.014606 3.584933 3.422486 4.047722 15 H 3.034659 3.276603 3.296124 3.165167 3.514504 16 H 3.284271 2.947442 3.545328 3.941765 4.631852 6 7 8 9 10 6 C 0.000000 7 H 1.094354 0.000000 8 C 1.335591 2.111964 0.000000 9 H 2.133974 3.097213 1.081089 0.000000 10 H 2.127265 2.479254 1.079966 1.804456 0.000000 11 C 3.425964 4.058024 3.141099 3.008574 3.595728 12 H 3.944508 4.642135 3.287397 2.938841 3.558125 13 H 3.165445 3.523693 3.031251 3.263947 3.299379 14 C 3.701331 4.429130 3.726677 3.471667 4.451498 15 H 3.707004 4.288248 4.100553 4.042775 4.893304 16 H 4.392010 5.247533 4.295559 3.786994 5.074593 11 12 13 14 15 11 C 0.000000 12 H 1.081111 0.000000 13 H 1.081994 1.804375 0.000000 14 C 1.327574 2.125863 2.124299 0.000000 15 H 2.124291 3.099818 2.517318 1.081986 0.000000 16 H 2.125863 2.523769 3.099827 1.081113 1.804375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9876596 2.3628087 1.7224544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2836178151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000413 -0.000026 0.000042 Rot= 1.000000 0.000008 0.000145 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723948380891E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.01D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.95D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.97D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.87D-08 Max=1.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337690 0.000017200 -0.000004153 2 1 -0.000020780 0.000001897 0.000008285 3 1 -0.000030323 0.000001413 -0.000002119 4 6 -0.000457310 0.000029142 -0.000078127 5 1 -0.000047181 0.000002245 -0.000015613 6 6 -0.000459586 0.000026693 -0.000082277 7 1 -0.000048289 0.000003732 -0.000017742 8 6 -0.000324263 0.000027043 0.000001733 9 1 -0.000018768 0.000000665 0.000010839 10 1 -0.000029434 0.000002592 -0.000002175 11 6 0.000755140 -0.000105747 0.000077376 12 1 0.000085096 0.000032283 0.000109218 13 1 0.000049532 0.000034183 -0.000095959 14 6 0.000758881 0.000009590 0.000078213 15 1 0.000044659 -0.000040812 -0.000096363 16 1 0.000080316 -0.000042118 0.000108864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758881 RMS 0.000198877 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 = 0.000000125 at pt 47 Maximum DWI gradient std dev = 0.060092157 at pt 18 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27208 NET REACTION COORDINATE UP TO THIS POINT = 7.07692 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696624 1.546798 -0.656458 2 1 0 -0.175121 1.122951 -1.503314 3 1 0 -0.650977 2.625335 -0.624486 4 6 0 -1.331628 0.816167 0.263693 5 1 0 -1.839643 1.301875 1.102518 6 6 0 -1.424538 -0.649103 0.266933 7 1 0 -1.993972 -1.062780 1.104939 8 6 0 -0.882171 -1.458460 -0.646584 9 1 0 -0.306951 -1.107886 -1.492172 10 1 0 -0.973213 -2.533965 -0.609903 11 6 0 2.029531 -0.784338 0.403071 12 1 0 2.444108 -1.408362 -0.376503 13 1 0 1.534507 -1.350560 1.181105 14 6 0 2.110258 0.540753 0.403814 15 1 0 1.687628 1.162000 1.182537 16 1 0 2.597519 1.110705 -0.375127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081099 0.000000 3 H 1.079976 1.804421 0.000000 4 C 1.335564 2.133995 2.127261 0.000000 5 H 2.111984 3.097258 2.479318 1.094358 0.000000 6 C 2.490882 2.799106 3.480657 1.468216 2.162598 7 H 3.405221 3.858578 4.289142 2.162599 2.369687 8 C 3.010996 2.810265 4.090393 2.490891 3.405225 9 H 2.810268 2.234756 3.848138 2.799107 3.858563 10 H 4.090391 3.848139 5.169374 3.480663 4.289144 11 C 3.740149 3.483180 4.457227 3.725376 4.451069 12 H 4.321521 3.812822 5.090360 4.428833 5.280475 13 H 4.092587 4.030780 4.883056 3.708244 4.292607 14 C 3.164631 3.032993 3.609336 3.455729 4.082795 15 H 3.035561 3.268815 3.297841 3.174867 3.530950 16 H 3.334772 2.993407 3.592912 3.991621 4.680640 6 7 8 9 10 6 C 0.000000 7 H 1.094366 0.000000 8 C 1.335564 2.111988 0.000000 9 H 2.133994 3.097266 1.081110 0.000000 10 H 2.127261 2.479318 1.079975 1.804441 0.000000 11 C 3.459395 4.093741 3.167684 3.025851 3.619914 12 H 3.994610 4.691551 3.337602 2.983845 3.605488 13 H 3.175484 3.541014 3.031901 3.255191 3.301033 14 C 3.732194 4.461793 3.748975 3.486498 4.470940 15 H 3.715374 4.302307 4.100775 4.035442 4.894188 16 H 4.436903 5.291165 4.333883 3.821764 5.107727 11 12 13 14 15 11 C 0.000000 12 H 1.081210 0.000000 13 H 1.082123 1.804676 0.000000 14 C 1.327548 2.125887 2.124319 0.000000 15 H 2.124311 3.099939 2.517221 1.082115 0.000000 16 H 2.125886 2.523734 3.099948 1.081212 1.804675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9927320 2.3230540 1.7004087 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.0389204634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000428 -0.000027 0.000043 Rot= 1.000000 0.000011 0.000190 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722829170286E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.02D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.92D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.86D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.31D-09 Max=1.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267080 0.000010094 0.000025759 2 1 -0.000014586 0.000002172 0.000014277 3 1 -0.000023700 0.000000886 0.000000573 4 6 -0.000410552 0.000029475 -0.000073798 5 1 -0.000043618 0.000001423 -0.000018430 6 6 -0.000415060 0.000019626 -0.000079882 7 1 -0.000044692 0.000004384 -0.000021754 8 6 -0.000254004 0.000026038 0.000032295 9 1 -0.000012862 -0.000000606 0.000017981 10 1 -0.000023066 0.000002387 0.000000300 11 6 0.000640498 -0.000128172 0.000043392 12 1 0.000056367 0.000054532 0.000148160 13 1 0.000061009 0.000053541 -0.000140163 14 6 0.000648291 0.000046289 0.000044268 15 1 0.000053829 -0.000061404 -0.000140684 16 1 0.000049226 -0.000060664 0.000147706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648291 RMS 0.000174442 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 = 0.000000148 at pt 63 Maximum DWI gradient std dev = 0.102525420 at pt 27 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27204 NET REACTION COORDINATE UP TO THIS POINT = 7.34896 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704400 1.547240 -0.655370 2 1 0 -0.177735 1.123092 -1.498906 3 1 0 -0.659263 2.625821 -0.623795 4 6 0 -1.344522 0.816966 0.261481 5 1 0 -1.857501 1.302959 1.097131 6 6 0 -1.437630 -0.648298 0.264534 7 1 0 -2.012860 -1.061659 1.098750 8 6 0 -0.889522 -1.457898 -0.645304 9 1 0 -0.308270 -1.107645 -1.486930 10 1 0 -0.981370 -2.533368 -0.609303 11 6 0 2.049217 -0.785578 0.404057 12 1 0 2.488348 -1.411077 -0.360937 13 1 0 1.529822 -1.350276 1.167414 14 6 0 2.129864 0.539496 0.404807 15 1 0 1.682778 1.162144 1.168857 16 1 0 2.641610 1.107986 -0.359548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081125 0.000000 3 H 1.079987 1.804407 0.000000 4 C 1.335542 2.134026 2.127264 0.000000 5 H 2.112008 3.097318 2.479381 1.094371 0.000000 6 C 2.490831 2.799086 3.480638 1.468223 2.162617 7 H 3.405196 3.858580 4.289160 2.162620 2.369716 8 C 3.010851 2.810122 4.090262 2.490841 3.405200 9 H 2.810129 2.234585 3.847982 2.799086 3.858562 10 H 4.090257 3.847977 5.169255 3.480644 4.289164 11 C 3.761228 3.496227 4.475487 3.755787 4.483835 12 H 4.362565 3.850322 5.125729 4.476882 5.327134 13 H 4.087773 4.017780 4.879536 3.712075 4.303318 14 C 3.189449 3.047905 3.631805 3.488394 4.118406 15 H 3.028981 3.252690 3.292584 3.179155 3.543804 16 H 3.387660 3.040900 3.642720 4.044702 4.733067 6 7 8 9 10 6 C 0.000000 7 H 1.094382 0.000000 8 C 1.335544 2.112017 0.000000 9 H 2.134029 3.097335 1.081141 0.000000 10 H 2.127264 2.479384 1.079986 1.804434 0.000000 11 C 3.492337 4.130289 3.192077 3.039293 3.642269 12 H 4.048006 4.744855 3.390142 3.030017 3.655156 13 H 3.180210 3.555082 3.025020 3.237745 3.295833 14 C 3.762652 4.495266 3.769484 3.498034 4.488952 15 H 3.719200 4.313693 4.095427 4.021122 4.890434 16 H 4.484887 5.338359 4.374278 3.857694 5.142744 11 12 13 14 15 11 C 0.000000 12 H 1.081342 0.000000 13 H 1.082298 1.805083 0.000000 14 C 1.327526 2.125937 2.124348 0.000000 15 H 2.124340 3.100110 2.517072 1.082289 0.000000 16 H 2.125936 2.523721 3.100118 1.081343 1.805080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9994009 2.2859761 1.6793542 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.8130251602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000438 -0.000027 0.000042 Rot= 1.000000 0.000013 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721834023306E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.02D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.89D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.12D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.63D-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 -0.000212469 0.000002304 0.000051461 2 1 -0.000010536 0.000002588 0.000020155 3 1 -0.000018504 0.000000327 0.000002726 4 6 -0.000370332 0.000031190 -0.000071318 5 1 -0.000039728 0.000000472 -0.000021725 6 6 -0.000377300 0.000011527 -0.000079880 7 1 -0.000040523 0.000005299 -0.000026798 8 6 -0.000199177 0.000028104 0.000059085 9 1 -0.000009342 -0.000001888 0.000025590 10 1 -0.000018060 0.000002437 0.000002174 11 6 0.000547056 -0.000163166 0.000015533 12 1 0.000018520 0.000084987 0.000200995 13 1 0.000086313 0.000079592 -0.000197072 14 6 0.000560100 0.000092819 0.000016400 15 1 0.000075903 -0.000090321 -0.000197755 16 1 0.000008078 -0.000086271 0.000200428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560100 RMS 0.000160743 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 = 0.000000246 at pt 19 Maximum DWI gradient std dev = 0.168452129 at pt 188 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27201 NET REACTION COORDINATE UP TO THIS POINT = 7.62096 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711087 1.547634 -0.653491 2 1 0 -0.178427 1.123146 -1.493126 3 1 0 -0.666355 2.626252 -0.622235 4 6 0 -1.357445 0.817764 0.259274 5 1 0 -1.876274 1.304087 1.091131 6 6 0 -1.450864 -0.647486 0.262056 7 1 0 -2.033088 -1.060452 1.091626 8 6 0 -0.895734 -1.457424 -0.643192 9 1 0 -0.307302 -1.107571 -1.480033 10 1 0 -0.988454 -2.532854 -0.607919 11 6 0 2.067869 -0.786753 0.404268 12 1 0 2.535424 -1.413977 -0.342474 13 1 0 1.520246 -1.349659 1.149306 14 6 0 2.148438 0.538306 0.405020 15 1 0 1.673033 1.162564 1.150746 16 1 0 2.688540 1.105104 -0.341085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081158 0.000000 3 H 1.079998 1.804398 0.000000 4 C 1.335526 2.134068 2.127274 0.000000 5 H 2.112033 3.097387 2.479445 1.094385 0.000000 6 C 2.490793 2.799089 3.480631 1.468228 2.162632 7 H 3.405178 3.858602 4.289181 2.162637 2.369733 8 C 3.010743 2.810028 4.090167 2.490803 3.405183 9 H 2.810041 2.234475 3.847879 2.799090 3.858581 10 H 4.090158 3.847866 5.169172 3.480635 4.289186 11 C 3.780319 3.506232 4.492026 3.785271 4.516598 12 H 4.405417 3.889213 5.162665 4.527383 5.376446 13 H 4.077160 3.997837 4.871084 3.710928 4.310696 14 C 3.211864 3.059297 3.652100 3.520022 4.153971 15 H 3.014561 3.227928 3.280028 3.177642 3.552628 16 H 3.442512 3.089826 3.694355 4.100365 4.788357 6 7 8 9 10 6 C 0.000000 7 H 1.094400 0.000000 8 C 1.335530 2.112049 0.000000 9 H 2.134077 3.097416 1.081181 0.000000 10 H 2.127273 2.479452 1.079997 1.804434 0.000000 11 C 3.524358 4.167160 3.214019 3.048762 3.662581 12 H 4.104078 4.801347 3.444585 3.077177 3.706759 13 H 3.179269 3.565550 3.010253 3.211224 3.283499 14 C 3.792297 4.529085 3.787964 3.506137 4.505348 15 H 3.718170 4.322110 4.084252 3.999530 4.881858 16 H 4.535418 5.388513 4.416428 3.894638 5.179404 11 12 13 14 15 11 C 0.000000 12 H 1.081500 0.000000 13 H 1.082514 1.805584 0.000000 14 C 1.327506 2.126009 2.124382 0.000000 15 H 2.124374 3.100321 2.516866 1.082504 0.000000 16 H 2.126008 2.523731 3.100329 1.081501 1.805579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0077147 2.2518627 1.6594977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.6089507943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000439 -0.000027 0.000038 Rot= 1.000000 0.000015 0.000281 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720925134158E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.02D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.86D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.63D-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 -0.000171633 -0.000005367 0.000073037 2 1 -0.000008179 0.000003049 0.000025428 3 1 -0.000014514 -0.000000208 0.000004466 4 6 -0.000336277 0.000033605 -0.000070121 5 1 -0.000035773 -0.000000470 -0.000024996 6 6 -0.000345926 0.000002965 -0.000081819 7 1 -0.000036024 0.000006405 -0.000032480 8 6 -0.000157704 0.000032219 0.000082226 9 1 -0.000007778 -0.000003153 0.000033251 10 1 -0.000014220 0.000002651 0.000003556 11 6 0.000472408 -0.000208542 -0.000006845 12 1 -0.000029663 0.000122354 0.000263506 13 1 0.000126110 0.000110903 -0.000262492 14 6 0.000491595 0.000147317 -0.000006063 15 1 0.000111732 -0.000126257 -0.000263422 16 1 -0.000044156 -0.000117469 0.000262768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491595 RMS 0.000159083 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 = 0.000000420 at pt 19 Maximum DWI gradient std dev = 0.253928455 at pt 182 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27202 NET REACTION COORDINATE UP TO THIS POINT = 7.89298 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716750 1.547980 -0.650929 2 1 0 -0.177529 1.123129 -1.486229 3 1 0 -0.672303 2.626628 -0.619901 4 6 0 -1.370186 0.818548 0.257117 5 1 0 -1.895483 1.305231 1.084712 6 6 0 -1.464053 -0.646680 0.259522 7 1 0 -2.054273 -1.059186 1.083679 8 6 0 -0.900865 -1.457031 -0.640347 9 1 0 -0.304299 -1.107647 -1.471665 10 1 0 -0.994541 -2.532417 -0.605870 11 6 0 2.085368 -0.787857 0.403782 12 1 0 2.584480 -1.417010 -0.320824 13 1 0 1.506394 -1.348746 1.126656 14 6 0 2.165854 0.537191 0.404520 15 1 0 1.658999 1.163226 1.128059 16 1 0 2.737443 1.102110 -0.319464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081195 0.000000 3 H 1.080010 1.804393 0.000000 4 C 1.335513 2.134117 2.127288 0.000000 5 H 2.112057 3.097461 2.479509 1.094400 0.000000 6 C 2.490765 2.799109 3.480632 1.468233 2.162643 7 H 3.405164 3.858639 4.289202 2.162652 2.369743 8 C 3.010665 2.809975 4.090102 2.490776 3.405170 9 H 2.809996 2.234423 3.847823 2.799113 3.858615 10 H 4.090090 3.847799 5.169118 3.480636 4.289208 11 C 3.797421 3.513504 4.506815 3.813515 4.548830 12 H 4.449522 3.929271 5.200682 4.579423 5.427356 13 H 4.061181 3.971515 4.858064 3.705128 4.314873 14 C 3.231883 3.067523 3.670194 3.550277 4.188915 15 H 2.992827 3.195144 3.260657 3.170695 3.557582 16 H 3.498588 3.139880 3.747104 4.157580 4.845305 6 7 8 9 10 6 C 0.000000 7 H 1.094420 0.000000 8 C 1.335520 2.112083 0.000000 9 H 2.134135 3.097506 1.081227 0.000000 10 H 2.127287 2.479519 1.080009 1.804441 0.000000 11 C 3.555155 4.203867 3.233510 3.054517 3.680859 12 H 4.161829 4.859906 3.500189 3.124929 3.759624 13 H 3.173070 3.572680 2.988130 3.176163 3.264568 14 C 3.820837 4.562800 3.804397 3.511014 4.520119 15 H 3.712623 4.327756 4.067667 3.971142 4.868836 16 H 4.587598 5.440639 4.459760 3.932275 5.217233 11 12 13 14 15 11 C 0.000000 12 H 1.081666 0.000000 13 H 1.082752 1.806135 0.000000 14 C 1.327490 2.126093 2.124411 0.000000 15 H 2.124404 3.100547 2.516603 1.082742 0.000000 16 H 2.126091 2.523761 3.100555 1.081666 1.806128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0175796 2.2207450 1.6409274 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4277098344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000434 -0.000027 0.000035 Rot= 1.000000 0.000017 0.000318 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720071847186E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.54D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.83D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.62D-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 -0.000142385 -0.000011832 0.000089815 2 1 -0.000006954 0.000003390 0.000029335 3 1 -0.000011547 -0.000000645 0.000005861 4 6 -0.000307869 0.000035735 -0.000069185 5 1 -0.000032098 -0.000001211 -0.000027496 6 6 -0.000320407 -0.000005123 -0.000084774 7 1 -0.000031570 0.000007559 -0.000038065 8 6 -0.000127574 0.000037008 0.000101028 9 1 -0.000007598 -0.000004312 0.000040189 10 1 -0.000011382 0.000002930 0.000004503 11 6 0.000414421 -0.000257823 -0.000024045 12 1 -0.000085742 0.000162237 0.000325989 13 1 0.000176976 0.000143357 -0.000326648 14 6 0.000439755 0.000203643 -0.000023479 15 1 0.000158456 -0.000164804 -0.000327991 16 1 -0.000104481 -0.000150110 0.000324962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439755 RMS 0.000167450 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 = 0.000000617 at pt 19 Maximum DWI gradient std dev = 0.345409628 at pt 177 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27206 NET REACTION COORDINATE UP TO THIS POINT = 8.16504 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721583 1.548288 -0.647848 2 1 0 -0.175562 1.123074 -1.478584 3 1 0 -0.677277 2.626959 -0.616937 4 6 0 -1.382602 0.819310 0.255042 5 1 0 -1.914661 1.306363 1.078105 6 6 0 -1.477080 -0.645886 0.256940 7 1 0 -2.076040 -1.057883 1.075050 8 6 0 -0.905099 -1.456708 -0.636926 9 1 0 -0.299701 -1.107844 -1.462121 10 1 0 -0.999828 -2.532042 -0.603328 11 6 0 2.101786 -0.788891 0.402748 12 1 0 2.634426 -1.420110 -0.295950 13 1 0 1.489512 -1.347611 1.099752 14 6 0 2.182175 0.536146 0.403440 15 1 0 1.641897 1.164061 1.101052 16 1 0 2.787211 1.099068 -0.294680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081234 0.000000 3 H 1.080023 1.804390 0.000000 4 C 1.335502 2.134169 2.127305 0.000000 5 H 2.112078 3.097534 2.479568 1.094413 0.000000 6 C 2.490745 2.799144 3.480640 1.468240 2.162653 7 H 3.405151 3.858683 4.289221 2.162665 2.369750 8 C 3.010614 2.809961 4.090065 2.490757 3.405159 9 H 2.809993 2.234430 3.847812 2.799151 3.858659 10 H 4.090048 3.847773 5.169093 3.480643 4.289230 11 C 3.812816 3.518712 4.520064 3.840454 4.580179 12 H 4.494220 3.970194 5.239196 4.631966 5.478675 13 H 4.040949 3.940123 4.841404 3.695689 4.316531 14 C 3.249838 3.073340 3.686344 3.579084 4.222851 15 H 2.965185 3.155846 3.235757 3.159459 3.559478 16 H 3.555019 3.190647 3.800129 4.215187 4.902561 6 7 8 9 10 6 C 0.000000 7 H 1.094440 0.000000 8 C 1.335512 2.112114 0.000000 9 H 2.134197 3.097598 1.081277 0.000000 10 H 2.127302 2.479582 1.080022 1.804451 0.000000 11 C 3.584688 4.240114 3.250885 3.057222 3.697401 12 H 4.220141 4.919282 3.556099 3.172785 3.812961 13 H 3.162817 3.577388 2.960086 3.134001 3.240396 14 C 3.848222 4.596127 3.819043 3.513223 4.533487 15 H 3.703573 4.331371 4.046750 3.937159 4.852299 16 H 4.640401 5.493615 4.503584 3.970190 5.255653 11 12 13 14 15 11 C 0.000000 12 H 1.081814 0.000000 13 H 1.082987 1.806673 0.000000 14 C 1.327474 2.126174 2.124423 0.000000 15 H 2.124417 3.100753 2.516291 1.082977 0.000000 16 H 2.126171 2.523807 3.100758 1.081813 1.806664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287614 2.1923050 1.6235541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2674357174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000424 -0.000026 0.000032 Rot= 1.000000 0.000018 0.000344 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719253041779E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.80D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-09 Max=1.61D-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 -0.000122786 -0.000016164 0.000100840 2 1 -0.000006401 0.000003480 0.000031202 3 1 -0.000009447 -0.000000925 0.000006934 4 6 -0.000284260 0.000036698 -0.000067490 5 1 -0.000028936 -0.000001598 -0.000028555 6 6 -0.000299876 -0.000011859 -0.000087757 7 1 -0.000027489 0.000008610 -0.000042796 8 6 -0.000107029 0.000041218 0.000114454 9 1 -0.000008257 -0.000005269 0.000045624 10 1 -0.000009416 0.000003199 0.000005029 11 6 0.000371162 -0.000302333 -0.000036086 12 1 -0.000143855 0.000198582 0.000376758 13 1 0.000231737 0.000171511 -0.000377685 14 6 0.000401403 0.000253461 -0.000035944 15 1 0.000209706 -0.000199869 -0.000379743 16 1 -0.000166256 -0.000178741 0.000375214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401403 RMS 0.000180132 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 = 0.000000796 at pt 19 Maximum DWI gradient std dev = 0.442870143 at pt 90 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27211 NET REACTION COORDINATE UP TO THIS POINT = 8.43714 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725882 1.548575 -0.644445 2 1 0 -0.173158 1.123021 -1.470611 3 1 0 -0.681539 2.627259 -0.613504 4 6 0 -1.394648 0.820045 0.253068 5 1 0 -1.933427 1.307459 1.071550 6 6 0 -1.489932 -0.645106 0.254296 7 1 0 -2.098128 -1.056562 1.065864 8 6 0 -0.908715 -1.456435 -0.633117 9 1 0 -0.294039 -1.108131 -1.451731 10 1 0 -1.004609 -2.531711 -0.600492 11 6 0 2.117391 -0.789873 0.401366 12 1 0 2.684211 -1.423213 -0.268079 13 1 0 1.471211 -1.346358 1.069263 14 6 0 2.197652 0.535158 0.401956 15 1 0 1.623307 1.164981 1.070344 16 1 0 2.836758 1.096039 -0.267006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081273 0.000000 3 H 1.080038 1.804388 0.000000 4 C 1.335491 2.134222 2.127321 0.000000 5 H 2.112094 3.097604 2.479618 1.094425 0.000000 6 C 2.490732 2.799191 3.480654 1.468247 2.162661 7 H 3.405137 3.858730 4.289235 2.162678 2.369758 8 C 3.010588 2.809988 4.090055 2.490746 3.405148 9 H 2.810033 2.234504 3.847846 2.799205 3.858707 10 H 4.090031 3.847789 5.169092 3.480656 4.289248 11 C 3.827044 3.522794 4.532192 3.866297 4.610540 12 H 4.538933 4.011726 5.277680 4.684111 5.529354 13 H 4.018041 3.905476 4.822413 3.684105 4.316747 14 C 3.266347 3.077796 3.701052 3.606653 4.255657 15 H 2.933656 3.112154 3.207166 3.145628 3.559587 16 H 3.611046 3.241757 3.852675 4.272171 4.958941 6 7 8 9 10 6 C 0.000000 7 H 1.094459 0.000000 8 C 1.335503 2.112141 0.000000 9 H 2.134263 3.097690 1.081328 0.000000 10 H 2.127317 2.479635 1.080036 1.804466 0.000000 11 C 3.613222 4.275896 3.266769 3.057819 3.712762 12 H 4.278060 4.978414 3.611574 3.220292 3.866090 13 H 3.150285 3.581086 2.928183 3.086790 3.212915 14 C 3.874674 4.629046 3.832405 3.513556 4.545883 15 H 3.692508 4.334093 4.023026 3.899246 4.833546 16 H 4.692929 5.546470 4.547276 4.007970 5.294136 11 12 13 14 15 11 C 0.000000 12 H 1.081925 0.000000 13 H 1.083195 1.807141 0.000000 14 C 1.327459 2.126241 2.124410 0.000000 15 H 2.124407 3.100910 2.515942 1.083186 0.000000 16 H 2.126234 2.523866 3.100909 1.081922 1.807130 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0409244 2.1659086 1.6071179 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1234727652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000414 -0.000025 0.000031 Rot= 1.000000 0.000018 0.000358 0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718458620439E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.04D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.77D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111320 -0.000017945 0.000105351 2 1 -0.000006272 0.000003275 0.000030717 3 1 -0.000008091 -0.000001043 0.000007668 4 6 -0.000264148 0.000036008 -0.000064337 5 1 -0.000026314 -0.000001581 -0.000027824 6 6 -0.000283104 -0.000016840 -0.000090121 7 1 -0.000023870 0.000009482 -0.000046267 8 6 -0.000094652 0.000044195 0.000121666 9 1 -0.000009446 -0.000005977 0.000049145 10 1 -0.000008220 0.000003419 0.000005115 11 6 0.000340730 -0.000334826 -0.000042778 12 1 -0.000197041 0.000226258 0.000407160 13 1 0.000282107 0.000190898 -0.000406808 14 6 0.000373487 0.000289826 -0.000043366 15 1 0.000257943 -0.000226262 -0.000410037 16 1 -0.000221790 -0.000198885 0.000404716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410037 RMS 0.000191074 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 = 0.000000978 at pt 95 Maximum DWI gradient std dev = 0.532501400 at pt 88 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27212 NET REACTION COORDINATE UP TO THIS POINT = 8.70926 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729995 1.548865 -0.640921 2 1 0 -0.170987 1.123017 -1.462743 3 1 0 -0.685392 2.627548 -0.609759 4 6 0 -1.406363 0.820757 0.251204 5 1 0 -1.951501 1.308497 1.065283 6 6 0 -1.502692 -0.644336 0.251555 7 1 0 -2.120426 -1.055230 1.056201 8 6 0 -0.912042 -1.456189 -0.629112 9 1 0 -0.287841 -1.108474 -1.440805 10 1 0 -1.009232 -2.531398 -0.597573 11 6 0 2.132592 -0.790828 0.399863 12 1 0 2.732996 -1.426264 -0.237656 13 1 0 1.453179 -1.345103 1.036136 14 6 0 2.212664 0.534199 0.400255 15 1 0 1.604866 1.165895 1.036804 16 1 0 2.885196 1.093072 -0.236960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081308 0.000000 3 H 1.080055 1.804386 0.000000 4 C 1.335479 2.134275 2.127335 0.000000 5 H 2.112105 3.097668 2.479656 1.094436 0.000000 6 C 2.490724 2.799249 3.480671 1.468256 2.162670 7 H 3.405118 3.858776 4.289242 2.162690 2.369773 8 C 3.010586 2.810055 4.090068 2.490741 3.405134 9 H 2.810118 2.234656 3.847927 2.799271 3.858755 10 H 4.090036 3.847846 5.169114 3.480671 4.289260 11 C 3.840807 3.526837 4.543750 3.891466 4.640017 12 H 4.583265 4.053738 5.315753 4.735228 5.578627 13 H 3.994223 3.869616 4.802543 3.672063 4.316745 14 C 3.282200 3.082087 3.714966 3.633413 4.287432 15 H 2.900517 3.066468 3.176930 3.131100 3.559339 16 H 3.666134 3.292976 3.904190 4.327810 5.013570 6 7 8 9 10 6 C 0.000000 7 H 1.094479 0.000000 8 C 1.335495 2.112164 0.000000 9 H 2.134331 3.097780 1.081378 0.000000 10 H 2.127327 2.479676 1.080053 1.804483 0.000000 11 C 3.641256 4.311478 3.281964 3.057360 3.727668 12 H 4.334950 5.036610 3.666120 3.267111 3.918562 13 H 3.137486 3.585398 2.894765 3.036837 3.184300 14 C 3.900632 4.661783 3.845131 3.512891 4.557868 15 H 3.681097 4.337231 3.998178 3.859227 4.814007 16 H 4.744554 5.598546 4.590373 4.045269 5.332296 11 12 13 14 15 11 C 0.000000 12 H 1.081987 0.000000 13 H 1.083358 1.807502 0.000000 14 C 1.327445 2.126286 2.124368 0.000000 15 H 2.124372 3.101002 2.515576 1.083353 0.000000 16 H 2.126273 2.523929 3.100990 1.081980 1.807491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0536771 2.1407372 1.5912513 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9892800696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000407 -0.000024 0.000032 Rot= 1.000000 0.000017 0.000359 0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717688928530E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.04D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.73D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106702 -0.000017227 0.000103020 2 1 -0.000006502 0.000002808 0.000027915 3 1 -0.000007356 -0.000001035 0.000008047 4 6 -0.000245993 0.000033539 -0.000059323 5 1 -0.000024063 -0.000001199 -0.000025252 6 6 -0.000268648 -0.000020135 -0.000091589 7 1 -0.000020568 0.000010194 -0.000048458 8 6 -0.000089170 0.000045867 0.000122307 9 1 -0.000011075 -0.000006469 0.000050794 10 1 -0.000007678 0.000003610 0.000004729 11 6 0.000321002 -0.000351387 -0.000043918 12 1 -0.000239388 0.000242436 0.000413851 13 1 0.000321057 0.000199245 -0.000410706 14 6 0.000353088 0.000309108 -0.000045682 15 1 0.000296662 -0.000241160 -0.000415702 16 1 -0.000264665 -0.000208195 0.000409969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415702 RMS 0.000196390 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 = 0.000001160 at pt 95 Maximum DWI gradient std dev = 0.593841522 at pt 90 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27209 NET REACTION COORDINATE UP TO THIS POINT = 8.98135 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734288 1.549180 -0.637475 2 1 0 -0.169742 1.123111 -1.455427 3 1 0 -0.689141 2.627845 -0.605842 4 6 0 -1.417814 0.821447 0.249466 5 1 0 -1.968625 1.309456 1.059568 6 6 0 -1.515497 -0.643568 0.248669 7 1 0 -2.142940 -1.053887 1.046089 8 6 0 -0.915412 -1.455947 -0.625092 9 1 0 -0.281565 -1.108839 -1.429603 10 1 0 -1.014066 -2.531076 -0.594790 11 6 0 2.147846 -0.791787 0.398471 12 1 0 2.780203 -1.429224 -0.205284 13 1 0 1.436957 -1.343957 1.001504 14 6 0 2.227637 0.533243 0.398512 15 1 0 1.588044 1.166720 1.001450 16 1 0 2.931876 1.090203 -0.205255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081338 0.000000 3 H 1.080073 1.804382 0.000000 4 C 1.335466 2.134326 2.127344 0.000000 5 H 2.112111 3.097726 2.479682 1.094446 0.000000 6 C 2.490719 2.799313 3.480689 1.468267 2.162680 7 H 3.405091 3.858810 4.289238 2.162705 2.369802 8 C 3.010606 2.810164 4.090102 2.490739 3.405113 9 H 2.810248 2.234899 3.848053 2.799346 3.858795 10 H 4.090059 3.847943 5.169155 3.480688 4.289263 11 C 3.854868 3.531995 4.555329 3.916460 4.668791 12 H 4.627021 4.096272 5.353186 4.784941 5.625975 13 H 3.971246 3.834635 4.783207 3.661182 4.317634 14 C 3.298241 3.087468 3.728763 3.659862 4.318346 15 H 2.868026 3.021251 3.147037 3.117671 3.560006 16 H 3.719977 3.344256 3.954311 4.381644 5.065843 6 7 8 9 10 6 C 0.000000 7 H 1.094498 0.000000 8 C 1.335485 2.112184 0.000000 9 H 2.134399 3.097868 1.081426 0.000000 10 H 2.127333 2.479703 1.080071 1.804502 0.000000 11 C 3.669399 4.347292 3.297324 3.056864 3.742911 12 H 4.390486 5.093540 3.719479 3.313009 3.970173 13 H 3.126386 3.591906 2.862167 2.986450 3.156727 14 C 3.926625 4.694707 3.857901 3.512056 4.570048 15 H 3.670938 4.342042 3.973829 3.818852 4.795066 16 H 4.794907 5.649490 4.632577 4.081792 5.369903 11 12 13 14 15 11 C 0.000000 12 H 1.081999 0.000000 13 H 1.083468 1.807738 0.000000 14 C 1.327430 2.126306 2.124301 0.000000 15 H 2.124315 3.101028 2.515219 1.083469 0.000000 16 H 2.126282 2.523988 3.100998 1.081986 1.807727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0665968 2.1159482 1.5755641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8576319282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000405 -0.000024 0.000036 Rot= 1.000000 0.000015 0.000351 0.000003 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716951727385E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.05D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.68D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.78D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107421 -0.000014227 0.000094026 2 1 -0.000007039 0.000002146 0.000023025 3 1 -0.000007089 -0.000000968 0.000008080 4 6 -0.000228259 0.000029265 -0.000052054 5 1 -0.000021981 -0.000000533 -0.000020912 6 6 -0.000255196 -0.000022005 -0.000092059 7 1 -0.000017365 0.000010840 -0.000049605 8 6 -0.000088913 0.000046413 0.000116668 9 1 -0.000013091 -0.000006834 0.000050957 10 1 -0.000007643 0.000003823 0.000003846 11 6 0.000309316 -0.000351139 -0.000039633 12 1 -0.000266794 0.000246412 0.000398086 13 1 0.000343624 0.000196294 -0.000390947 14 6 0.000337113 0.000310700 -0.000043174 15 1 0.000321193 -0.000243988 -0.000398390 16 1 -0.000290455 -0.000206199 0.000392087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398390 RMS 0.000194499 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 = 0.000001214 at pt 95 Maximum DWI gradient std dev = 0.638341442 at pt 94 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27202 NET REACTION COORDINATE UP TO THIS POINT = 9.25336 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739110 1.549546 -0.634303 2 1 0 -0.170149 1.123360 -1.449160 3 1 0 -0.693039 2.628168 -0.601864 4 6 0 -1.429030 0.822116 0.247901 5 1 0 -1.984454 1.310305 1.054750 6 6 0 -1.528486 -0.642791 0.245582 7 1 0 -2.165757 -1.052529 1.035498 8 6 0 -0.919112 -1.455685 -0.621228 9 1 0 -0.275548 -1.109198 -1.418318 10 1 0 -1.019470 -2.530715 -0.592381 11 6 0 2.163576 -0.792779 0.397419 12 1 0 2.825485 -1.432062 -0.171655 13 1 0 1.423773 -1.343021 0.966586 14 6 0 2.242940 0.532262 0.396875 15 1 0 1.573976 1.167386 0.965343 16 1 0 2.976357 1.087460 -0.172736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081362 0.000000 3 H 1.080093 1.804376 0.000000 4 C 1.335451 2.134373 2.127348 0.000000 5 H 2.112113 3.097777 2.479695 1.094454 0.000000 6 C 2.490714 2.799379 3.480705 1.468281 2.162694 7 H 3.405049 3.858818 4.289218 2.162723 2.369858 8 C 3.010646 2.810319 4.090152 2.490738 3.405078 9 H 2.810425 2.235257 3.848221 2.799425 3.858811 10 H 4.090097 3.848075 5.169209 3.480702 4.289250 11 C 3.869952 3.539452 4.567461 3.941708 4.696936 12 H 4.670157 4.139568 5.389858 4.833037 5.670993 13 H 3.950678 3.802559 4.765635 3.652782 4.320176 14 C 3.315240 3.095196 3.743030 3.686403 4.348449 15 H 2.838182 2.978881 3.119195 3.106763 3.562421 16 H 3.772435 3.395739 4.002799 4.433371 5.115274 6 7 8 9 10 6 C 0.000000 7 H 1.094517 0.000000 8 C 1.335474 2.112202 0.000000 9 H 2.134467 3.097953 1.081472 0.000000 10 H 2.127331 2.479717 1.080090 1.804523 0.000000 11 C 3.698226 4.383805 3.313616 3.057180 3.759243 12 H 4.444558 5.149151 3.771562 3.357799 4.020911 13 H 3.118654 3.601925 2.832482 2.937709 3.132161 14 C 3.953137 4.728214 3.871310 3.511708 4.582987 15 H 3.663341 4.349546 3.951353 3.779604 4.777909 16 H 4.843797 5.699186 4.673693 4.117240 5.406841 11 12 13 14 15 11 C 0.000000 12 H 1.081966 0.000000 13 H 1.083524 1.807848 0.000000 14 C 1.327416 2.126301 2.124216 0.000000 15 H 2.124244 3.100995 2.514896 1.083536 0.000000 16 H 2.126262 2.524036 3.100937 1.081944 1.807840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0792478 2.0908354 1.5597310 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7218983747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000406 -0.000024 0.000041 Rot= 1.000000 0.000013 0.000333 0.000004 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716257481366E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.05D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.64D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.78D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111420 -0.000009200 0.000079208 2 1 -0.000007802 0.000001406 0.000016475 3 1 -0.000007080 -0.000000945 0.000007817 4 6 -0.000209656 0.000023155 -0.000042028 5 1 -0.000019854 0.000000272 -0.000014996 6 6 -0.000241868 -0.000022716 -0.000091551 7 1 -0.000014078 0.000011593 -0.000050183 8 6 -0.000091438 0.000046065 0.000105904 9 1 -0.000015377 -0.000007227 0.000050345 10 1 -0.000007903 0.000004144 0.000002471 11 6 0.000302325 -0.000335616 -0.000030763 12 1 -0.000277444 0.000239239 0.000364546 13 1 0.000347445 0.000183393 -0.000352743 14 6 0.000322118 0.000296417 -0.000036853 15 1 0.000329242 -0.000236042 -0.000363330 16 1 -0.000297211 -0.000193937 0.000355679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364546 RMS 0.000185595 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 = 0.000001163 at pt 111 Maximum DWI gradient std dev = 0.665489852 at pt 100 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27193 NET REACTION COORDINATE UP TO THIS POINT = 9.52530 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744757 1.549990 -0.631598 2 1 0 -0.172965 1.123831 -1.444507 3 1 0 -0.697242 2.628532 -0.597895 4 6 0 -1.439937 0.822757 0.246605 5 1 0 -1.998449 1.310991 1.051304 6 6 0 -1.541766 -0.641997 0.242227 7 1 0 -2.189042 -1.051142 1.024306 8 6 0 -0.923327 -1.455381 -0.617655 9 1 0 -0.269902 -1.109528 -1.407019 10 1 0 -1.025751 -2.530283 -0.590601 11 6 0 2.180070 -0.793833 0.396915 12 1 0 2.868698 -1.434763 -0.137419 13 1 0 1.414391 -1.342376 0.932527 14 6 0 2.258795 0.531233 0.395435 15 1 0 1.563302 1.167837 0.929408 16 1 0 3.018368 1.084859 -0.140273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081378 0.000000 3 H 1.080113 1.804368 0.000000 4 C 1.335435 2.134414 2.127346 0.000000 5 H 2.112114 3.097820 2.479700 1.094462 0.000000 6 C 2.490704 2.799435 3.480716 1.468296 2.162713 7 H 3.404976 3.858770 4.289172 2.162746 2.369963 8 C 3.010704 2.810527 4.090214 2.490732 3.405015 9 H 2.810658 2.235775 3.848427 2.799496 3.858773 10 H 4.090143 3.848239 5.169269 3.480710 4.289216 11 C 3.886638 3.550357 4.580518 3.967418 4.724248 12 H 4.712751 4.184088 5.425710 4.879365 5.713260 13 H 3.933725 3.775204 4.750715 3.647668 4.324574 14 C 3.333765 3.106447 3.758127 3.713187 4.377478 15 H 2.812457 2.941433 3.094566 3.099152 3.566710 16 H 3.823461 3.447774 4.049456 4.482729 5.161341 6 7 8 9 10 6 C 0.000000 7 H 1.094537 0.000000 8 C 1.335462 2.112222 0.000000 9 H 2.134534 3.098039 1.081514 0.000000 10 H 2.127321 2.479723 1.080109 1.804547 0.000000 11 C 3.728142 4.421420 3.331376 3.058791 3.777265 12 H 4.497199 5.203604 3.822368 3.401245 4.070905 13 H 3.115431 3.616347 2.807269 2.892151 3.112128 14 C 3.980478 4.762629 3.885729 3.512157 4.597107 15 H 3.659120 4.360384 3.931666 3.742448 4.763372 16 H 4.891130 5.747682 4.713562 4.151228 5.443064 11 12 13 14 15 11 C 0.000000 12 H 1.081902 0.000000 13 H 1.083533 1.807851 0.000000 14 C 1.327403 2.126277 2.124122 0.000000 15 H 2.124170 3.100920 2.514628 1.083560 0.000000 16 H 2.126217 2.524065 3.100824 1.081867 1.807849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0912190 2.0649795 1.5435708 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5773788428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000408 -0.000024 0.000046 Rot= 1.000000 0.000009 0.000308 0.000005 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715614645089E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.06D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.59D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.77D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116406 -0.000002592 0.000060151 2 1 -0.000008943 0.000000854 0.000009071 3 1 -0.000007046 -0.000001158 0.000007340 4 6 -0.000189164 0.000015318 -0.000028789 5 1 -0.000017303 0.000000895 -0.000008030 6 6 -0.000228462 -0.000022609 -0.000090475 7 1 -0.000010461 0.000012779 -0.000051083 8 6 -0.000093729 0.000045235 0.000092182 9 1 -0.000017916 -0.000007916 0.000050113 10 1 -0.000008193 0.000004738 0.000000627 11 6 0.000296449 -0.000308837 -0.000018969 12 1 -0.000272980 0.000223932 0.000320653 13 1 0.000334001 0.000163403 -0.000303969 14 6 0.000304719 0.000270536 -0.000028568 15 1 0.000322115 -0.000220551 -0.000318399 16 1 -0.000286680 -0.000174024 0.000308145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334001 RMS 0.000171425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001065 at pt 119 Maximum DWI gradient std dev = 0.670382690 at pt 108 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27187 NET REACTION COORDINATE UP TO THIS POINT = 9.79717 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751440 1.550543 -0.629532 2 1 0 -0.179002 1.124615 -1.442119 3 1 0 -0.701740 2.628947 -0.593922 4 6 0 -1.450314 0.823354 0.245745 5 1 0 -2.009788 1.311427 1.049884 6 6 0 -1.555402 -0.641178 0.238514 7 1 0 -2.213115 -1.049690 1.012203 8 6 0 -0.928076 -1.455023 -0.614446 9 1 0 -0.264372 -1.109829 -1.395537 10 1 0 -1.033138 -2.529746 -0.589720 11 6 0 2.197418 -0.794968 0.397127 12 1 0 2.909864 -1.437315 -0.103031 13 1 0 1.409037 -1.342080 0.900230 14 6 0 2.275201 0.530139 0.394204 15 1 0 1.556066 1.168030 0.894242 16 1 0 3.057752 1.082420 -0.108619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081387 0.000000 3 H 1.080135 1.804358 0.000000 4 C 1.335417 2.134450 2.127338 0.000000 5 H 2.112121 3.097863 2.479707 1.094470 0.000000 6 C 2.490682 2.799469 3.480718 1.468315 2.162742 7 H 3.404849 3.858615 4.289086 2.162780 2.370155 8 C 3.010790 2.810816 4.090288 2.490715 3.404899 9 H 2.810975 2.236560 3.848678 2.799547 3.858632 10 H 4.090196 3.848440 5.169328 3.480707 4.289144 11 C 3.905280 3.565809 4.594615 3.993474 4.750113 12 H 4.754961 4.230572 5.460691 4.923762 5.752197 13 H 3.921110 3.754072 4.738873 3.646004 4.330341 14 C 3.354075 3.122275 3.774064 3.739984 4.404709 15 H 2.791556 2.910486 3.073531 3.094781 3.572129 16 H 3.873040 3.500941 4.094026 4.529388 5.203320 6 7 8 9 10 6 C 0.000000 7 H 1.094561 0.000000 8 C 1.335449 2.112251 0.000000 9 H 2.134600 3.098133 1.081556 0.000000 10 H 2.127304 2.479731 1.080130 1.804579 0.000000 11 C 3.759317 4.460493 3.350771 3.061566 3.797343 12 H 4.548527 5.257273 3.871905 3.442905 4.120381 13 H 3.117215 3.635658 2.787310 2.850401 3.097535 14 C 4.008709 4.798204 3.901183 3.513133 4.612604 15 H 3.658476 4.374805 3.915036 3.707523 4.751807 16 H 4.936850 5.795185 4.751979 4.183136 5.478557 11 12 13 14 15 11 C 0.000000 12 H 1.081826 0.000000 13 H 1.083508 1.807785 0.000000 14 C 1.327392 2.126245 2.124031 0.000000 15 H 2.124104 3.100830 2.514419 1.083558 0.000000 16 H 2.126156 2.524077 3.100684 1.081772 1.807794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1021822 2.0383402 1.5270921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4223201938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000406 -0.000023 0.000048 Rot= 1.000000 0.000004 0.000279 0.000007 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715026745590E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.07D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.55D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.30D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.76D-08 Max=9.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120788 0.000004750 0.000038829 2 1 -0.000011258 0.000001081 0.000002272 3 1 -0.000006665 -0.000002009 0.000006701 4 6 -0.000165944 0.000006139 -0.000012054 5 1 -0.000013417 0.000000596 -0.000001213 6 6 -0.000215550 -0.000022233 -0.000089923 7 1 -0.000005854 0.000015057 -0.000053973 8 6 -0.000093061 0.000044836 0.000078329 9 1 -0.000021258 -0.000009396 0.000052125 10 1 -0.000008210 0.000005977 -0.000001723 11 6 0.000289098 -0.000276516 -0.000006211 12 1 -0.000258621 0.000205118 0.000274782 13 1 0.000308577 0.000140001 -0.000253015 14 6 0.000282396 0.000238911 -0.000020599 15 1 0.000304865 -0.000202169 -0.000272116 16 1 -0.000264310 -0.000150143 0.000257788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308577 RMS 0.000154784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000903 at pt 127 Maximum DWI gradient std dev = 0.648419079 at pt 120 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27185 NET REACTION COORDINATE UP TO THIS POINT = 10.06901 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759291 1.551250 -0.628250 2 1 0 -0.189217 1.125858 -1.442788 3 1 0 -0.706317 2.629424 -0.589801 4 6 0 -1.459759 0.823877 0.245572 5 1 0 -2.017255 1.311469 1.051395 6 6 0 -1.569454 -0.640316 0.234283 7 1 0 -2.238585 -1.048100 0.998552 8 6 0 -0.933184 -1.454607 -0.611576 9 1 0 -0.258207 -1.110143 -1.383341 10 1 0 -1.041785 -2.529069 -0.590036 11 6 0 2.215509 -0.796206 0.398188 12 1 0 2.949093 -1.439706 -0.068666 13 1 0 1.407496 -1.342190 0.870321 14 6 0 2.291902 0.528967 0.393087 15 1 0 1.551773 1.167914 0.860022 16 1 0 3.094343 1.080169 -0.078385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081395 0.000000 3 H 1.080159 1.804353 0.000000 4 C 1.335399 2.134485 2.127328 0.000000 5 H 2.112149 3.097922 2.479736 1.094486 0.000000 6 C 2.490640 2.799462 3.480706 1.468340 2.162790 7 H 3.404616 3.858256 4.288927 2.162833 2.370515 8 C 3.010929 2.811263 4.090385 2.490677 3.404682 9 H 2.811451 2.237854 3.849008 2.799556 3.858289 10 H 4.090265 3.848707 5.169390 3.480688 4.289006 11 C 3.926011 3.586952 4.609569 4.019397 4.773391 12 H 4.796985 4.280107 5.494671 4.965936 5.786891 13 H 3.913141 3.740484 4.730103 3.647370 4.336313 14 C 3.376088 3.143671 3.790422 3.766124 4.428827 15 H 2.775413 2.887169 3.055645 3.092771 3.577036 16 H 3.921067 3.556044 4.136031 4.572798 5.240070 6 7 8 9 10 6 C 0.000000 7 H 1.094592 0.000000 8 C 1.335435 2.112305 0.000000 9 H 2.134669 3.098251 1.081606 0.000000 10 H 2.127281 2.479761 1.080151 1.804627 0.000000 11 C 3.791716 4.501427 3.371555 3.064584 3.819603 12 H 4.598702 5.310773 3.920082 3.481919 4.169609 13 H 3.124004 3.660169 2.772623 2.812011 3.088738 14 C 4.037636 4.835187 3.917281 3.513607 4.629426 15 H 3.661052 4.392803 3.901055 3.673996 4.743089 16 H 4.980846 5.842041 4.788565 4.211885 5.513251 11 12 13 14 15 11 C 0.000000 12 H 1.081753 0.000000 13 H 1.083464 1.807686 0.000000 14 C 1.327383 2.126215 2.123948 0.000000 15 H 2.124053 3.100749 2.514268 1.083546 0.000000 16 H 2.126088 2.524076 3.100535 1.081675 1.807714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1119207 2.0112554 1.5104919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2581733882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000399 -0.000023 0.000049 Rot= 1.000000 -0.000003 0.000249 0.000009 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714491694714E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.08D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.51D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.75D-08 Max=9.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124517 0.000011316 0.000016892 2 1 -0.000016900 0.000003388 -0.000001117 3 1 -0.000005575 -0.000004392 0.000005745 4 6 -0.000139167 -0.000003668 0.000008402 5 1 -0.000006168 -0.000002272 0.000002926 6 6 -0.000204540 -0.000022103 -0.000091485 7 1 0.000001334 0.000019750 -0.000061642 8 6 -0.000087751 0.000046394 0.000066975 9 1 -0.000027104 -0.000012597 0.000059286 10 1 -0.000007591 0.000008693 -0.000004822 11 6 0.000279907 -0.000243357 0.000006187 12 1 -0.000240384 0.000187200 0.000233180 13 1 0.000277065 0.000115965 -0.000205611 14 6 0.000253984 0.000206159 -0.000014918 15 1 0.000283504 -0.000185145 -0.000230583 16 1 -0.000236099 -0.000125332 0.000210586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283504 RMS 0.000138274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000681 at pt 127 Maximum DWI gradient std dev = 0.643552994 at pt 126 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27182 NET REACTION COORDINATE UP TO THIS POINT = 10.34083 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768385 1.552181 -0.627888 2 1 0 -0.204847 1.127794 -1.447508 3 1 0 -0.710527 2.629975 -0.585249 4 6 0 -1.467638 0.824274 0.246438 5 1 0 -2.019077 1.310872 1.057060 6 6 0 -1.583968 -0.639386 0.229282 7 1 0 -2.266379 -1.046221 0.982300 8 6 0 -0.938270 -1.454150 -0.608922 9 1 0 -0.250129 -1.110571 -1.369472 10 1 0 -1.051796 -2.528209 -0.591905 11 6 0 2.234037 -0.797565 0.400228 12 1 0 2.986399 -1.441890 -0.034340 13 1 0 1.409343 -1.342796 0.843363 14 6 0 2.308360 0.527704 0.391880 15 1 0 1.549547 1.167401 0.826657 16 1 0 3.127721 1.078168 -0.050217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081414 0.000000 3 H 1.080187 1.804369 0.000000 4 C 1.335383 2.134530 2.127316 0.000000 5 H 2.112229 3.098033 2.479821 1.094519 0.000000 6 C 2.490558 2.799379 3.480672 1.468376 2.162879 7 H 3.404171 3.857489 4.288624 2.162922 2.371210 8 C 3.011187 2.812040 4.090538 2.490600 3.404261 9 H 2.812257 2.240183 3.849501 2.799485 3.857541 10 H 4.090379 3.849122 5.169465 3.480645 4.288737 11 C 3.948781 3.615148 4.624894 4.044306 4.792277 12 H 4.838922 4.334095 5.527282 5.005276 5.815810 13 H 3.909984 3.735976 4.724160 3.650964 4.340701 14 C 3.399388 3.171698 3.806310 3.790418 4.447755 15 H 2.763434 2.872507 3.039825 3.091569 3.578932 16 H 3.967119 3.613986 4.174507 4.611919 5.269701 6 7 8 9 10 6 C 0.000000 7 H 1.094640 0.000000 8 C 1.335422 2.112408 0.000000 9 H 2.134749 3.098425 1.081675 0.000000 10 H 2.127254 2.479843 1.080177 1.804710 0.000000 11 C 3.825102 4.544710 3.393084 3.066087 3.843976 12 H 4.647770 5.364866 3.966526 3.516741 4.218766 13 H 3.135569 3.690284 2.762756 2.775683 3.085839 14 C 4.066786 4.873815 3.933186 3.511719 4.647266 15 H 3.666095 4.414254 3.888786 3.640189 4.736754 16 H 5.022760 5.888585 4.822559 4.235668 5.546868 11 12 13 14 15 11 C 0.000000 12 H 1.081690 0.000000 13 H 1.083405 1.807564 0.000000 14 C 1.327377 2.126194 2.123873 0.000000 15 H 2.124020 3.100687 2.514165 1.083531 0.000000 16 H 2.126017 2.524068 3.100383 1.081579 1.807624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1202833 1.9844170 1.4941536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0893976897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000382 -0.000021 0.000047 Rot= 1.000000 -0.000014 0.000220 0.000012 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714001574798E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.09D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.74D-08 Max=9.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129486 0.000014245 -0.000004704 2 1 -0.000030488 0.000010585 0.000004821 3 1 -0.000003282 -0.000010215 0.000003821 4 6 -0.000107829 -0.000012753 0.000032755 5 1 0.000008619 -0.000011280 -0.000001082 6 6 -0.000197857 -0.000021905 -0.000096491 7 1 0.000014309 0.000029314 -0.000078365 8 6 -0.000077072 0.000051867 0.000059667 9 1 -0.000039015 -0.000019219 0.000075995 10 1 -0.000005753 0.000014583 -0.000009249 11 6 0.000270946 -0.000209938 0.000018225 12 1 -0.000220915 0.000172067 0.000197794 13 1 0.000241751 0.000091752 -0.000162996 14 6 0.000219544 0.000172447 -0.000012755 15 1 0.000260834 -0.000171208 -0.000195503 16 1 -0.000204306 -0.000100341 0.000168068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270946 RMS 0.000123330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 159 Maximum DWI gradient std dev = 0.623403636 at pt 140 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27168 NET REACTION COORDINATE UP TO THIS POINT = 10.61251 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778711 1.553443 -0.628557 2 1 0 -0.227279 1.130783 -1.457325 3 1 0 -0.713730 2.630613 -0.579901 4 6 0 -1.473092 0.824467 0.248741 5 1 0 -2.013038 1.309253 1.068237 6 6 0 -1.598885 -0.638346 0.223196 7 1 0 -2.297446 -1.043795 0.962130 8 6 0 -0.942791 -1.453694 -0.606298 9 1 0 -0.238578 -1.111311 -1.352693 10 1 0 -1.063174 -2.527122 -0.595716 11 6 0 2.252450 -0.799063 0.403377 12 1 0 3.021450 -1.443756 -0.000262 13 1 0 1.414098 -1.344047 0.820208 14 6 0 2.323711 0.526336 0.390301 15 1 0 1.548302 1.166342 0.794185 16 1 0 3.156958 1.076541 -0.025111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081469 0.000000 3 H 1.080224 1.804438 0.000000 4 C 1.335373 2.134605 2.127308 0.000000 5 H 2.112415 3.098265 2.480030 1.094592 0.000000 6 C 2.490403 2.799155 3.480597 1.468435 2.163044 7 H 3.403305 3.855923 4.288040 2.163074 2.372547 8 C 3.011693 2.813490 4.090810 2.490448 3.403435 9 H 2.813722 2.244562 3.850321 2.799259 3.856000 10 H 4.090600 3.849852 5.169583 3.480559 4.288211 11 C 3.973299 3.651790 4.639799 4.066869 4.804313 12 H 4.880489 4.393804 5.557700 5.040610 5.836678 13 H 3.911877 3.742467 4.720793 3.655804 4.341288 14 C 3.423163 3.207277 3.820383 3.811120 4.458694 15 H 2.754820 2.867621 3.024730 3.089209 3.574727 16 H 4.010121 3.675219 4.207750 4.644986 5.289463 6 7 8 9 10 6 C 0.000000 7 H 1.094714 0.000000 8 C 1.335407 2.112599 0.000000 9 H 2.134844 3.098694 1.081781 0.000000 10 H 2.127223 2.480034 1.080209 1.804854 0.000000 11 C 3.858896 4.590605 3.414316 3.063739 3.870108 12 H 4.695329 5.420039 4.010310 3.545048 4.267599 13 H 3.151588 3.726373 2.757149 2.739891 3.088914 14 C 4.095262 4.914000 3.947628 3.505030 4.665493 15 H 3.672563 4.438771 3.877047 3.604127 4.732158 16 H 5.061673 5.934727 4.852608 4.251920 5.578664 11 12 13 14 15 11 C 0.000000 12 H 1.081626 0.000000 13 H 1.083323 1.807399 0.000000 14 C 1.327377 2.126179 2.123805 0.000000 15 H 2.123999 3.100633 2.514109 1.083508 0.000000 16 H 2.125941 2.524059 3.100220 1.081477 1.807507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1271103 1.9588992 1.4786764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9234847783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000350 -0.000020 0.000043 Rot= 1.000000 -0.000028 0.000189 0.000015 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713540819953E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.10D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.46D-07 Max=5.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.73D-08 Max=9.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139551 0.000008325 -0.000024800 2 1 -0.000059463 0.000027382 0.000030923 3 1 0.000000798 -0.000022549 -0.000000494 4 6 -0.000070736 -0.000018058 0.000059942 5 1 0.000037668 -0.000032523 -0.000023429 6 6 -0.000198421 -0.000019548 -0.000104798 7 1 0.000037875 0.000047198 -0.000108968 8 6 -0.000061040 0.000062842 0.000056380 9 1 -0.000062357 -0.000031624 0.000107313 10 1 -0.000001765 0.000026281 -0.000015790 11 6 0.000265430 -0.000171608 0.000031363 12 1 -0.000196910 0.000157634 0.000166477 13 1 0.000200104 0.000066014 -0.000123014 14 6 0.000180620 0.000132415 -0.000014878 15 1 0.000233870 -0.000158213 -0.000164477 16 1 -0.000166124 -0.000073970 0.000128249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265430 RMS 0.000110939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 169 Maximum DWI gradient std dev = 0.570438067 at pt 154 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27140 NET REACTION COORDINATE UP TO THIS POINT = 10.88392 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790051 1.555156 -0.630229 2 1 0 -0.257190 1.135232 -1.472569 3 1 0 -0.715325 2.631347 -0.573529 4 6 0 -1.475332 0.824364 0.252689 5 1 0 -1.997494 1.306136 1.085544 6 6 0 -1.613873 -0.637148 0.215829 7 1 0 -2.331932 -1.040467 0.937175 8 6 0 -0.946218 -1.453323 -0.603524 9 1 0 -0.222561 -1.112648 -1.332104 10 1 0 -1.075652 -2.525789 -0.601665 11 6 0 2.269990 -0.800690 0.407683 12 1 0 3.053512 -1.445116 0.032784 13 1 0 1.421237 -1.346103 0.802017 14 6 0 2.336922 0.524861 0.388090 15 1 0 1.546983 1.164551 0.763170 16 1 0 3.180794 1.075452 -0.004432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081579 0.000000 3 H 1.080271 1.804583 0.000000 4 C 1.335369 2.134718 2.127307 0.000000 5 H 2.112772 3.098678 2.480456 1.094717 0.000000 6 C 2.490120 2.798680 3.480450 1.468526 2.163313 7 H 3.401678 3.852932 4.286941 2.163303 2.374955 8 C 3.012649 2.816135 4.091301 2.490165 3.401874 9 H 2.816354 2.252530 3.851720 2.798753 3.853040 10 H 4.091027 3.851159 5.169785 3.480401 4.287204 11 C 3.998891 3.697266 4.653360 4.085616 4.807247 12 H 4.920793 4.459264 5.584738 5.070437 5.847252 13 H 3.918983 3.761367 4.719865 3.660983 4.336182 14 C 3.446222 3.250234 3.831215 3.826397 4.459147 15 H 2.748793 2.873052 3.009367 3.083943 3.561922 16 H 4.048376 3.738815 4.233724 4.669975 5.296784 6 7 8 9 10 6 C 0.000000 7 H 1.094813 0.000000 8 C 1.335382 2.112914 0.000000 9 H 2.134935 3.099078 1.081928 0.000000 10 H 2.127192 2.480413 1.080250 1.805069 0.000000 11 C 3.892036 4.638485 3.434015 3.055648 3.897188 12 H 4.740338 5.475827 4.050037 3.564563 4.315134 13 H 3.171455 3.768018 2.755337 2.703895 3.097812 14 C 4.121738 4.954790 3.959232 3.491627 4.683134 15 H 3.679227 4.465240 3.864864 3.564701 4.728594 16 H 5.096111 5.979455 4.877073 4.258323 5.607402 11 12 13 14 15 11 C 0.000000 12 H 1.081546 0.000000 13 H 1.083216 1.807166 0.000000 14 C 1.327384 2.126159 2.123751 0.000000 15 H 2.123978 3.100557 2.514101 1.083463 0.000000 16 H 2.125867 2.524053 3.100053 1.081362 1.807343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1322700 1.9359856 1.4647794 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7698536074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000300 -0.000017 0.000038 Rot= 1.000000 -0.000046 0.000155 0.000019 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713084453659E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.94D-05 Max=2.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.12D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=9.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.12D-09 Max=1.44D-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 -0.000158718 -0.000010909 -0.000040646 2 1 -0.000107464 0.000056560 0.000085992 3 1 0.000006547 -0.000042811 -0.000008400 4 6 -0.000027755 -0.000015296 0.000085613 5 1 0.000084287 -0.000069771 -0.000072833 6 6 -0.000207196 -0.000011622 -0.000114238 7 1 0.000073756 0.000074127 -0.000152618 8 6 -0.000040912 0.000077834 0.000055703 9 1 -0.000099120 -0.000050209 0.000152368 10 1 0.000004855 0.000044798 -0.000024286 11 6 0.000264763 -0.000123373 0.000047790 12 1 -0.000162475 0.000139239 0.000136209 13 1 0.000150707 0.000039163 -0.000084414 14 6 0.000141374 0.000080289 -0.000021886 15 1 0.000196975 -0.000141404 -0.000134215 16 1 -0.000119621 -0.000046615 0.000089860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264763 RMS 0.000104842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000331 at pt 33 Maximum DWI gradient std dev = 0.483562853 at pt 162 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27123 NET REACTION COORDINATE UP TO THIS POINT = 11.15515 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802008 1.557406 -0.632633 2 1 0 -0.293676 1.141422 -1.492090 3 1 0 -0.715158 2.632178 -0.566243 4 6 0 -1.474217 0.823899 0.258031 5 1 0 -1.972823 1.301150 1.107938 6 6 0 -1.628411 -0.635751 0.207279 7 1 0 -2.368694 -1.035898 0.907758 8 6 0 -0.948369 -1.453144 -0.600513 9 1 0 -0.202573 -1.114870 -1.307813 10 1 0 -1.088684 -2.524244 -0.609494 11 6 0 2.286086 -0.802406 0.413026 12 1 0 3.082039 -1.445809 0.063698 13 1 0 1.430216 -1.349009 0.789618 14 6 0 2.347366 0.523281 0.385157 15 1 0 1.544960 1.161907 0.734515 16 1 0 3.198576 1.074992 0.010770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081717 0.000000 3 H 1.080317 1.804770 0.000000 4 C 1.335358 2.134813 2.127316 0.000000 5 H 2.113306 3.099225 2.481177 1.094860 0.000000 6 C 2.489645 2.797806 3.480191 1.468649 2.163653 7 H 3.398902 3.847817 4.285049 2.163580 2.378777 8 C 3.014277 2.820515 4.092117 2.489687 3.399183 9 H 2.820683 2.265637 3.853965 2.797816 3.847960 10 H 4.091771 3.853326 5.170114 3.480129 4.285431 11 C 4.024729 3.750080 4.665062 4.099850 4.800642 12 H 4.958830 4.528762 5.607630 5.093998 5.847038 13 H 3.931015 3.792129 4.721319 3.666040 4.324968 14 C 3.467545 3.298675 3.838186 3.835497 4.448767 15 H 2.744771 2.887692 2.993627 3.075177 3.540287 16 H 4.080608 3.802476 4.251481 4.686063 5.291342 6 7 8 9 10 6 C 0.000000 7 H 1.094901 0.000000 8 C 1.335334 2.113361 0.000000 9 H 2.134964 3.099527 1.082088 0.000000 10 H 2.127164 2.481058 1.080289 1.805319 0.000000 11 C 3.923441 4.686816 3.451437 3.041766 3.924199 12 H 4.781751 5.530908 4.084779 3.574805 4.360176 13 H 3.194223 3.813622 2.756987 2.668340 3.111840 14 C 4.145093 4.994534 3.967326 3.471581 4.699274 15 H 3.685083 4.491886 3.851945 3.522596 4.725478 16 H 5.124945 6.021208 4.895130 4.254641 5.632035 11 12 13 14 15 11 C 0.000000 12 H 1.081452 0.000000 13 H 1.083102 1.806889 0.000000 14 C 1.327395 2.126122 2.123728 0.000000 15 H 2.123947 3.100450 2.514141 1.083398 0.000000 16 H 2.125811 2.524049 3.099917 1.081254 1.807155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1358419 1.9164596 1.4528822 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6351468763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000239 -0.000015 0.000034 Rot= 1.000000 -0.000061 0.000119 0.000020 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712603006790E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.41D-07 Max=5.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=1.22D-07 Max=9.00D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.71D-08 Max=8.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.09D-09 Max=1.36D-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 -0.000186347 -0.000037841 -0.000049167 2 1 -0.000162316 0.000091173 0.000158649 3 1 0.000012145 -0.000065749 -0.000018410 4 6 0.000017537 -0.000004471 0.000103883 5 1 0.000137427 -0.000114483 -0.000139585 6 6 -0.000219810 0.000002236 -0.000123044 7 1 0.000113585 0.000103079 -0.000196551 8 6 -0.000020395 0.000090693 0.000056379 9 1 -0.000140209 -0.000069910 0.000197492 10 1 0.000012639 0.000065417 -0.000032496 11 6 0.000266858 -0.000069751 0.000068476 12 1 -0.000119523 0.000115864 0.000107905 13 1 0.000101810 0.000016097 -0.000050601 14 6 0.000107302 0.000020303 -0.000033645 15 1 0.000151991 -0.000119512 -0.000105485 16 1 -0.000072694 -0.000023146 0.000056200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266858 RMS 0.000109558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 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 35 Maximum DWI gradient std dev = 0.417265992 at pt 154 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27147 NET REACTION COORDINATE UP TO THIS POINT = 11.42661 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814260 1.560220 -0.635377 2 1 0 -0.334833 1.149395 -1.513859 3 1 0 -0.713637 2.633115 -0.558415 4 6 0 -1.470346 0.823071 0.264198 5 1 0 -1.941179 1.294189 1.133280 6 6 0 -1.642112 -0.634136 0.197865 7 1 0 -2.406008 -1.029913 0.875148 8 6 0 -0.949516 -1.453231 -0.597299 9 1 0 -0.180276 -1.118128 -1.280808 10 1 0 -1.101758 -2.522550 -0.618628 11 6 0 2.300728 -0.804170 0.419203 12 1 0 3.107299 -1.445809 0.091941 13 1 0 1.440602 -1.352658 0.782866 14 6 0 2.355193 0.521587 0.381586 15 1 0 1.542124 1.158416 0.708674 16 1 0 3.210874 1.075092 0.020496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081831 0.000000 3 H 1.080348 1.804935 0.000000 4 C 1.335318 2.134799 2.127337 0.000000 5 H 2.113969 3.099784 2.482220 1.094961 0.000000 6 C 2.488941 2.796419 3.479792 1.468793 2.163996 7 H 3.394722 3.840118 4.282172 2.163855 2.384145 8 C 3.016726 2.826939 4.093333 2.488974 3.395088 9 H 2.827025 2.284702 3.857221 2.796351 3.840296 10 H 4.092915 3.856527 5.170604 3.479715 4.282675 11 C 4.050387 3.807798 4.675153 4.110102 4.786104 12 H 4.994380 4.600212 5.626734 5.111978 5.837731 13 H 3.947237 3.832413 4.725057 3.671026 4.308716 14 C 3.486891 3.350089 3.841858 3.839195 4.429534 15 H 2.742346 2.909072 2.978037 3.063493 3.511712 16 H 4.106973 3.864169 4.261967 4.694329 5.275409 6 7 8 9 10 6 C 0.000000 7 H 1.094938 0.000000 8 C 1.335250 2.113923 0.000000 9 H 2.134874 3.099969 1.082224 0.000000 10 H 2.127146 2.482015 1.080313 1.805550 0.000000 11 C 3.952706 4.734153 3.466791 3.023903 3.950549 12 H 4.819433 5.584168 4.114954 3.577703 4.402322 13 H 3.218948 3.861228 2.761817 2.634578 3.129924 14 C 4.165080 5.031877 3.972307 3.446857 4.713566 15 H 3.689651 4.517105 3.838559 3.479562 4.722431 16 H 5.148241 6.058947 4.907436 4.243054 5.652460 11 12 13 14 15 11 C 0.000000 12 H 1.081368 0.000000 13 H 1.083009 1.806636 0.000000 14 C 1.327408 2.126077 2.123746 0.000000 15 H 2.123916 3.100342 2.514221 1.083337 0.000000 16 H 2.125784 2.524039 3.099845 1.081177 1.807003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1381291 1.9001103 1.4428243 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5193333086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000183 -0.000013 0.000033 Rot= 1.000000 -0.000070 0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712075732249E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.15D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.37D-07 Max=5.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=1.21D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.70D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216552 -0.000059767 -0.000049833 2 1 -0.000204501 0.000119272 0.000223901 3 1 0.000015435 -0.000083129 -0.000027188 4 6 0.000059123 0.000009106 0.000112261 5 1 0.000179247 -0.000151417 -0.000200956 6 6 -0.000229230 0.000018273 -0.000131019 7 1 0.000144974 0.000124418 -0.000225885 8 6 -0.000003995 0.000095638 0.000057805 9 1 -0.000172017 -0.000083971 0.000226660 10 1 0.000019073 0.000080987 -0.000037852 11 6 0.000269276 -0.000022529 0.000091600 12 1 -0.000079625 0.000093222 0.000085767 13 1 0.000065650 0.000001475 -0.000025957 14 6 0.000080589 -0.000035197 -0.000048301 15 1 0.000110306 -0.000098059 -0.000082635 16 1 -0.000037753 -0.000008322 0.000031631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269276 RMS 0.000120332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000554 at pt 33 Maximum DWI gradient std dev = 0.413506727 at pt 140 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27183 NET REACTION COORDINATE UP TO THIS POINT = 11.69844 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826700 1.563599 -0.638143 2 1 0 -0.378891 1.159045 -1.536092 3 1 0 -0.711425 2.634200 -0.550412 4 6 0 -1.464576 0.821925 0.270646 5 1 0 -1.905025 1.285380 1.159594 6 6 0 -1.654834 -0.632306 0.187934 7 1 0 -2.442460 -1.022546 0.840765 8 6 0 -0.950114 -1.453596 -0.594003 9 1 0 -0.157443 -1.122382 -1.252325 10 1 0 -1.114585 -2.520761 -0.628519 11 6 0 2.314341 -0.805971 0.426083 12 1 0 3.130252 -1.445189 0.117976 13 1 0 1.452120 -1.356904 0.780790 14 6 0 2.360995 0.519740 0.377494 15 1 0 1.538550 1.154125 0.685203 16 1 0 3.218972 1.075584 0.025679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081901 0.000000 3 H 1.080357 1.805056 0.000000 4 C 1.335239 2.134635 2.127372 0.000000 5 H 2.114722 3.100285 2.483569 1.094995 0.000000 6 C 2.488012 2.794501 3.479257 1.468954 2.164310 7 H 3.389100 3.829766 4.278276 2.164109 2.391027 8 C 3.020040 2.835440 4.094990 2.488029 3.389535 9 H 2.835422 2.309647 3.861539 2.794346 3.829976 10 H 4.094504 3.860817 5.171292 3.479158 4.278885 11 C 4.075975 3.868452 4.684397 4.117574 4.766008 12 H 5.028120 4.672479 5.643282 5.125969 5.821940 13 H 3.966828 3.879503 4.730955 3.676229 4.289007 14 C 3.504649 3.402573 3.843399 3.838975 4.404181 15 H 2.741044 2.934409 2.963065 3.049751 3.478575 16 H 4.128714 3.923100 4.267222 4.696805 5.252154 6 7 8 9 10 6 C 0.000000 7 H 1.094912 0.000000 8 C 1.335131 2.114583 0.000000 9 H 2.134643 3.100371 1.082321 0.000000 10 H 2.127141 2.483284 1.080316 1.805746 0.000000 11 C 3.980104 4.779751 3.480899 3.004478 3.976207 12 H 4.854145 5.635261 4.142025 3.576432 4.442156 13 H 3.244948 3.909367 2.769500 2.603699 3.150982 14 C 4.182108 5.066207 3.975086 3.419855 4.726136 15 H 3.692738 4.539883 3.824921 3.436988 4.719086 16 H 5.166933 6.092481 4.915489 4.226645 5.669337 11 12 13 14 15 11 C 0.000000 12 H 1.081315 0.000000 13 H 1.082944 1.806445 0.000000 14 C 1.327421 2.126041 2.123793 0.000000 15 H 2.123904 3.100273 2.514333 1.083303 0.000000 16 H 2.125778 2.524022 3.099832 1.081138 1.806920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1394708 1.8861141 1.4340977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4177272295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000139 -0.000012 0.000034 Rot= 1.000000 -0.000072 0.000058 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.711501097436E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.02D-05 Max=2.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.16D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.32D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=1.20D-07 Max=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.68D-08 Max=7.92D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=1.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243584 -0.000070819 -0.000043747 2 1 -0.000225811 0.000135713 0.000269184 3 1 0.000015779 -0.000091696 -0.000033071 4 6 0.000092377 0.000021824 0.000111108 5 1 0.000202003 -0.000173591 -0.000245201 6 6 -0.000230671 0.000033192 -0.000136683 7 1 0.000163080 0.000134481 -0.000235956 8 6 0.000005726 0.000092067 0.000058594 9 1 -0.000189039 -0.000090018 0.000234940 10 1 0.000022999 0.000088595 -0.000039643 11 6 0.000271641 0.000013016 0.000113717 12 1 -0.000051988 0.000077475 0.000071813 13 1 0.000045730 -0.000005168 -0.000010592 14 6 0.000059439 -0.000080068 -0.000062858 15 1 0.000081047 -0.000083222 -0.000067925 16 1 -0.000018729 -0.000001783 0.000016317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271641 RMS 0.000129114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000633 at pt 29 Maximum DWI gradient std dev = 0.403302061 at pt 262 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27204 NET REACTION COORDINATE UP TO THIS POINT = 11.97049 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839369 1.567557 -0.640719 2 1 0 -0.424593 1.170247 -1.557609 3 1 0 -0.709198 2.635523 -0.542463 4 6 0 -1.457671 0.820537 0.277008 5 1 0 -1.866351 1.274962 1.185541 6 6 0 -1.666586 -0.630276 0.177754 7 1 0 -2.477168 -1.013976 0.805759 8 6 0 -0.950565 -1.454199 -0.590773 9 1 0 -0.135383 -1.127467 -1.223456 10 1 0 -1.127042 -2.518906 -0.638783 11 6 0 2.327483 -0.807841 0.433665 12 1 0 3.152058 -1.444024 0.142904 13 1 0 1.464685 -1.361691 0.782238 14 6 0 2.365375 0.517662 0.372908 15 1 0 1.534251 1.148996 0.663054 16 1 0 3.224108 1.076308 0.027477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081934 0.000000 3 H 1.080347 1.805148 0.000000 4 C 1.335126 2.134331 2.127421 0.000000 5 H 2.115546 3.100727 2.485181 1.094967 0.000000 6 C 2.486898 2.792117 3.478613 1.469134 2.164595 7 H 3.382159 3.816989 4.273437 2.164345 2.399285 8 C 3.024214 2.845897 4.097123 2.486890 3.382644 9 H 2.845757 2.339827 3.866925 2.791873 3.817222 10 H 4.096577 3.866203 5.172235 3.478487 4.274129 11 C 4.101923 3.930894 4.693721 4.123536 4.742534 12 H 5.061143 4.745375 5.658775 5.137686 5.802104 13 H 3.989231 3.931280 4.739021 3.682056 4.267364 14 C 3.521378 3.454950 3.843987 3.836224 4.375086 15 H 2.740272 2.961227 2.948915 3.034553 3.442812 16 H 4.147247 3.979239 4.269296 4.695396 5.224304 6 7 8 9 10 6 C 0.000000 7 H 1.094832 0.000000 8 C 1.334979 2.115329 0.000000 9 H 2.134285 3.100733 1.082387 0.000000 10 H 2.127150 2.484826 1.080301 1.805916 0.000000 11 C 4.006196 4.823444 3.494689 2.985619 4.001454 12 H 4.886996 5.684408 4.167721 3.574131 4.480747 13 H 3.271884 3.957229 2.779775 2.576409 3.174192 14 C 4.196732 5.097401 3.976477 3.392435 4.737219 15 H 3.694142 4.559637 3.810907 3.395420 4.714951 16 H 5.182076 6.122056 4.920731 4.208045 5.683483 11 12 13 14 15 11 C 0.000000 12 H 1.081293 0.000000 13 H 1.082900 1.806309 0.000000 14 C 1.327436 2.126025 2.123855 0.000000 15 H 2.123923 3.100260 2.514477 1.083298 0.000000 16 H 2.125781 2.524003 3.099851 1.081125 1.806893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1401158 1.8735762 1.4261630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3246561525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000108 -0.000012 0.000037 Rot= 1.000000 -0.000069 0.000038 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.710895664021E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.17D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.26D-07 Max=5.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.18D-07 Max=8.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.67D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=1.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263706 -0.000073150 -0.000031644 2 1 -0.000228341 0.000141647 0.000295386 3 1 0.000013661 -0.000092580 -0.000036213 4 6 0.000114001 0.000033674 0.000100813 5 1 0.000207232 -0.000182055 -0.000272999 6 6 -0.000221916 0.000045426 -0.000136848 7 1 0.000169900 0.000134702 -0.000229797 8 6 0.000008700 0.000083027 0.000056610 9 1 -0.000193239 -0.000089360 0.000225983 10 1 0.000024759 0.000089323 -0.000038488 11 6 0.000273876 0.000041066 0.000131811 12 1 -0.000037550 0.000070305 0.000064580 13 1 0.000037300 -0.000007068 -0.000001698 14 6 0.000041394 -0.000117908 -0.000074896 15 1 0.000065093 -0.000076789 -0.000060053 16 1 -0.000011162 -0.000000259 0.000007453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295386 RMS 0.000132917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000661 at pt 27 Maximum DWI gradient std dev = 0.402918919 at pt 262 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27213 NET REACTION COORDINATE UP TO THIS POINT = 12.24261 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852369 1.572139 -0.642962 2 1 0 -0.471028 1.182910 -1.577671 3 1 0 -0.707590 2.637225 -0.534674 4 6 0 -1.450245 0.818994 0.283051 5 1 0 -1.826704 1.263229 1.210266 6 6 0 -1.677399 -0.628070 0.167538 7 1 0 -2.509561 -1.004474 0.771050 8 6 0 -0.951139 -1.454964 -0.587773 9 1 0 -0.114957 -1.133145 -1.195136 10 1 0 -1.139050 -2.516995 -0.649162 11 6 0 2.340687 -0.809842 0.442051 12 1 0 3.173783 -1.442334 0.167993 13 1 0 1.478364 -1.367065 0.786288 14 6 0 2.368777 0.515234 0.367759 15 1 0 1.529144 1.142871 0.641014 16 1 0 3.227187 1.077136 0.026831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081943 0.000000 3 H 1.080322 1.805225 0.000000 4 C 1.334985 2.133913 2.127481 0.000000 5 H 2.116414 3.101112 2.486986 1.094894 0.000000 6 C 2.485660 2.789396 3.477899 1.469332 2.164852 7 H 3.374116 3.802204 4.267785 2.164562 2.408668 8 C 3.029217 2.858108 4.099774 2.485623 3.374630 9 H 2.857837 2.374285 3.873385 2.789063 3.802452 10 H 4.099176 3.872683 5.173514 3.477741 4.268540 11 C 4.128764 3.994506 4.704068 4.129110 4.717512 12 H 5.094565 4.819118 5.674646 5.148638 5.780248 13 H 4.014224 3.986327 4.749492 3.689017 4.245194 14 C 3.537567 3.506420 3.844641 3.832019 4.344119 15 H 2.739428 2.987449 2.935696 3.018243 3.405913 16 H 4.163703 4.032668 4.269852 4.691551 5.193935 6 7 8 9 10 6 C 0.000000 7 H 1.094715 0.000000 8 C 1.334803 2.116133 0.000000 9 H 2.133824 3.101059 1.082431 0.000000 10 H 2.127170 2.486568 1.080273 1.806072 0.000000 11 C 4.031552 4.865288 3.508965 2.969022 4.026622 12 H 4.919044 5.731997 4.193605 3.573448 4.519200 13 H 3.299668 4.004404 2.792535 2.553317 3.199017 14 C 4.209367 5.125459 3.977004 3.365817 4.746935 15 H 3.693552 4.575930 3.796112 3.354811 4.709398 16 H 5.194467 6.147946 4.924193 4.189089 5.695504 11 12 13 14 15 11 C 0.000000 12 H 1.081297 0.000000 13 H 1.082865 1.806211 0.000000 14 C 1.327454 2.126033 2.123924 0.000000 15 H 2.123976 3.100302 2.514650 1.083319 0.000000 16 H 2.125788 2.523987 3.099883 1.081126 1.806901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1402077 1.8617567 1.4185804 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2352138831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000086 -0.000013 0.000041 Rot= 1.000000 -0.000062 0.000024 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.710286122261E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.35D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.17D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.18D-07 Max=5.36D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.17D-07 Max=8.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.65D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.01D-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 -0.000274544 -0.000070933 -0.000014188 2 1 -0.000216490 0.000139288 0.000305787 3 1 0.000009834 -0.000087593 -0.000037029 4 6 0.000121953 0.000046055 0.000081835 5 1 0.000198506 -0.000179328 -0.000287128 6 6 -0.000202668 0.000054140 -0.000128948 7 1 0.000167831 0.000127172 -0.000211345 8 6 0.000006732 0.000071858 0.000050266 9 1 -0.000187269 -0.000083728 0.000204618 10 1 0.000024953 0.000084913 -0.000035182 11 6 0.000275008 0.000068411 0.000143690 12 1 -0.000033954 0.000070951 0.000061801 13 1 0.000034879 -0.000006715 0.000003102 14 6 0.000024992 -0.000155252 -0.000083055 15 1 0.000059958 -0.000078064 -0.000056834 16 1 -0.000009721 -0.000001175 0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305787 RMS 0.000131853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000638 at pt 25 Maximum DWI gradient std dev = 0.402177616 at pt 131 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27213 NET REACTION COORDINATE UP TO THIS POINT = 12.51474 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865806 1.577400 -0.644766 2 1 0 -0.517378 1.196939 -1.595776 3 1 0 -0.707225 2.639482 -0.527089 4 6 0 -1.442843 0.817408 0.288611 5 1 0 -1.787484 1.250558 1.233153 6 6 0 -1.687262 -0.625721 0.157491 7 1 0 -2.539151 -0.994421 0.737516 8 6 0 -0.951971 -1.455769 -0.585174 9 1 0 -0.096739 -1.139080 -1.168265 10 1 0 -1.150456 -2.515011 -0.659452 11 6 0 2.354402 -0.812058 0.451399 12 1 0 3.196337 -1.440089 0.194525 13 1 0 1.493279 -1.373152 0.792234 14 6 0 2.371499 0.512292 0.361907 15 1 0 1.523072 1.135468 0.617835 16 1 0 3.228827 1.077946 0.024454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.080284 1.805287 0.000000 4 C 1.334823 2.133411 2.127547 0.000000 5 H 2.117285 3.101433 2.488880 1.094786 0.000000 6 C 2.484381 2.786515 3.477165 1.469542 2.165068 7 H 3.365271 3.786010 4.261506 2.164747 2.418799 8 C 3.034978 2.871768 4.102970 2.484309 3.365800 9 H 2.871372 2.411781 3.880893 2.786095 3.786265 10 H 4.102325 3.880214 5.175207 3.476971 4.262308 11 C 4.157021 4.058832 4.716368 4.135303 4.692627 12 H 5.129392 4.893954 5.692225 5.160150 5.758195 13 H 4.041783 4.043601 4.762779 3.697703 4.223941 14 C 3.553588 3.556245 3.846270 3.827228 4.312917 15 H 2.737920 3.011194 2.923548 3.001034 3.369221 16 H 4.178914 4.083302 4.270257 4.686380 5.162764 6 7 8 9 10 6 C 0.000000 7 H 1.094570 0.000000 8 C 1.334610 2.116953 0.000000 9 H 2.133291 3.101339 1.082455 0.000000 10 H 2.127198 2.488410 1.080234 1.806210 0.000000 11 C 4.056619 4.905301 3.524337 2.956069 4.051921 12 H 4.951173 5.778346 4.220976 3.576612 4.558436 13 H 3.328272 4.050546 2.807727 2.535055 3.224991 14 C 4.220237 5.150315 3.976894 3.340756 4.755197 15 H 3.690522 4.588291 3.779892 3.314741 4.701618 16 H 5.204624 6.170310 4.926503 4.170991 5.705715 11 12 13 14 15 11 C 0.000000 12 H 1.081325 0.000000 13 H 1.082833 1.806141 0.000000 14 C 1.327480 2.126069 2.123994 0.000000 15 H 2.124069 3.100404 2.514851 1.083363 0.000000 16 H 2.125797 2.523982 3.099918 1.081134 1.806933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1398471 1.8500887 1.4110258 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1456513519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000071 -0.000016 0.000046 Rot= 1.000000 -0.000050 0.000016 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709700876421E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.12D-05 Max=2.40D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.17D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.09D-07 Max=5.28D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.16D-07 Max=8.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.63D-08 Max=7.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=1.05D-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 -0.000275051 -0.000066924 0.000006989 2 1 -0.000193959 0.000129905 0.000301132 3 1 0.000005027 -0.000077879 -0.000035544 4 6 0.000116434 0.000059822 0.000055998 5 1 0.000178777 -0.000166797 -0.000287537 6 6 -0.000174559 0.000058627 -0.000113119 7 1 0.000157161 0.000113145 -0.000183471 8 6 0.000002873 0.000060977 0.000039522 9 1 -0.000172015 -0.000074116 0.000174553 10 1 0.000023828 0.000076410 -0.000030386 11 6 0.000273851 0.000100308 0.000147564 12 1 -0.000040109 0.000079097 0.000061971 13 1 0.000035324 -0.000005355 0.000004984 14 6 0.000009377 -0.000197283 -0.000086405 15 1 0.000064365 -0.000086724 -0.000056811 16 1 -0.000011327 -0.000003212 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301132 RMS 0.000126887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 25 Maximum DWI gradient std dev = 0.403642438 at pt 131 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27208 NET REACTION COORDINATE UP TO THIS POINT = 12.78682 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879766 1.583378 -0.646051 2 1 0 -0.562726 1.212161 -1.611542 3 1 0 -0.708755 2.642490 -0.519741 4 6 0 -1.436037 0.815928 0.293559 5 1 0 -1.750216 1.237469 1.253691 6 6 0 -1.696099 -0.623279 0.147861 7 1 0 -2.565413 -0.984350 0.706116 8 6 0 -0.953043 -1.456422 -0.583157 9 1 0 -0.081096 -1.144768 -1.143775 10 1 0 -1.160923 -2.512900 -0.669452 11 6 0 2.368968 -0.814594 0.461865 12 1 0 3.220443 -1.437219 0.223746 13 1 0 1.509508 -1.380129 0.799446 14 6 0 2.373738 0.508617 0.355174 15 1 0 1.515851 1.126393 0.592264 16 1 0 3.229480 1.078598 0.020955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081891 0.000000 3 H 1.080239 1.805324 0.000000 4 C 1.334648 2.132858 2.127610 0.000000 5 H 2.118102 3.101666 2.490739 1.094650 0.000000 6 C 2.483150 2.783680 3.476462 1.469754 2.165219 7 H 3.356038 3.769211 4.254865 2.164877 2.429170 8 C 3.041334 2.886392 4.106675 2.483040 3.356567 9 H 2.885894 2.450691 3.889305 2.783185 3.769464 10 H 4.105983 3.888631 5.177346 3.476230 4.255704 11 C 4.187125 4.123297 4.731528 4.143065 4.669649 12 H 5.166456 4.969896 5.712740 5.173427 5.737786 13 H 4.071912 4.102071 4.779373 3.708750 4.205230 14 C 3.569713 3.603577 3.849760 3.822646 4.283171 15 H 2.735186 3.030611 2.912726 2.983162 3.334219 16 H 4.193519 4.130825 4.271744 4.680850 5.132469 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.334409 2.117738 0.000000 9 H 2.132723 3.101558 1.082457 0.000000 10 H 2.127224 2.490230 1.080189 1.806321 0.000000 11 C 4.081662 4.943338 3.541153 2.947865 4.077284 12 H 4.984038 5.823564 4.250817 3.585499 4.599049 13 H 3.357573 4.095160 2.825167 2.522206 3.251466 14 C 4.229390 5.171782 3.976093 3.317640 4.761644 15 H 3.684490 4.596185 3.761381 3.274484 4.690576 16 H 5.212851 6.189183 4.927958 4.154499 5.714119 11 12 13 14 15 11 C 0.000000 12 H 1.081376 0.000000 13 H 1.082803 1.806097 0.000000 14 C 1.327514 2.126138 2.124061 0.000000 15 H 2.124204 3.100572 2.515079 1.083434 0.000000 16 H 2.125808 2.523994 3.099950 1.081145 1.806987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1391853 1.8381546 1.4032857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0535017882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000062 -0.000021 0.000051 Rot= 1.000000 -0.000034 0.000013 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709162911469E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.15D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.17D-06 Max=2.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.99D-07 Max=5.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.15D-07 Max=8.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.61D-08 Max=7.68D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.05D-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 -0.000265824 -0.000061658 0.000029053 2 1 -0.000164006 0.000114094 0.000279922 3 1 0.000000010 -0.000064171 -0.000031478 4 6 0.000100179 0.000074227 0.000026819 5 1 0.000150759 -0.000145175 -0.000271585 6 6 -0.000140942 0.000058357 -0.000092546 7 1 0.000137047 0.000093613 -0.000148839 8 6 0.000000384 0.000051885 0.000026131 9 1 -0.000147383 -0.000061091 0.000138992 10 1 0.000021380 0.000064415 -0.000024725 11 6 0.000269845 0.000139571 0.000142045 12 1 -0.000056930 0.000095452 0.000064231 13 1 0.000037416 -0.000003659 0.000004511 14 6 -0.000006184 -0.000246791 -0.000084082 15 1 0.000079052 -0.000103422 -0.000059139 16 1 -0.000014803 -0.000005647 0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279922 RMS 0.000119592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 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 27 Maximum DWI gradient std dev = 0.416077831 at pt 134 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27198 NET REACTION COORDINATE UP TO THIS POINT = 13.05881 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894284 1.590057 -0.646777 2 1 0 -0.605982 1.228232 -1.624687 3 1 0 -0.712827 2.646424 -0.512704 4 6 0 -1.430452 0.814743 0.297797 5 1 0 -1.716635 1.224658 1.271441 6 6 0 -1.703773 -0.620813 0.138945 7 1 0 -2.587800 -0.974965 0.677867 8 6 0 -0.954136 -1.456635 -0.581863 9 1 0 -0.068146 -1.149480 -1.122553 10 1 0 -1.169835 -2.510560 -0.678936 11 6 0 2.384536 -0.817573 0.473525 12 1 0 3.246502 -1.433642 0.256699 13 1 0 1.526976 -1.388198 0.807253 14 6 0 2.375621 0.503948 0.347392 15 1 0 1.507358 1.115180 0.563179 16 1 0 3.229502 1.078910 0.016924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081823 0.000000 3 H 1.080191 1.805322 0.000000 4 C 1.334469 2.132291 2.127663 0.000000 5 H 2.118806 3.101793 2.492433 1.094492 0.000000 6 C 2.482051 2.781099 3.475839 1.469953 2.165289 7 H 3.346941 3.752790 4.248228 2.164939 2.439180 8 C 3.047971 2.901242 4.110731 2.481902 3.347458 9 H 2.900677 2.488960 3.898258 2.780547 3.753033 10 H 4.109990 3.897556 5.179862 3.475567 4.249095 11 C 4.219291 4.187004 4.750324 4.153248 4.650482 12 H 5.206258 5.046466 5.737177 5.189491 5.720925 13 H 4.104474 4.160475 4.799706 3.722751 4.190883 14 C 3.586123 3.647415 3.855967 3.819063 4.256741 15 H 2.730821 3.043968 2.903696 2.965032 3.302689 16 H 4.208013 4.174700 4.275460 4.675878 5.104833 6 7 8 9 10 6 C 0.000000 7 H 1.094241 0.000000 8 C 1.334211 2.118439 0.000000 9 H 2.132168 3.101712 1.082436 0.000000 10 H 2.127242 2.491904 1.080142 1.806392 0.000000 11 C 4.106693 4.979021 3.559350 2.945043 4.102185 12 H 5.017945 5.867439 4.283581 3.601385 4.641034 13 H 3.387219 4.137497 2.844335 2.515066 3.277384 14 C 4.236743 5.189599 3.974252 3.296447 4.765591 15 H 3.674917 4.599150 3.739560 3.233047 4.675062 16 H 5.219305 6.204534 4.928525 4.139881 5.720374 11 12 13 14 15 11 C 0.000000 12 H 1.081453 0.000000 13 H 1.082773 1.806085 0.000000 14 C 1.327556 2.126244 2.124120 0.000000 15 H 2.124385 3.100814 2.515325 1.083536 0.000000 16 H 2.125817 2.524024 3.099973 1.081158 1.807066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1385261 1.8257040 1.3952758 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9579557635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000060 -0.000028 0.000055 Rot= 1.000000 -0.000015 0.000017 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708684691382E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.46D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.17D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.16D-06 Max=2.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.89D-07 Max=5.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.14D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.59D-08 Max=7.61D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-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 -0.000248986 -0.000053686 0.000048301 2 1 -0.000130196 0.000092882 0.000241183 3 1 -0.000004526 -0.000047603 -0.000024783 4 6 0.000077658 0.000086578 -0.000000899 5 1 0.000117794 -0.000115973 -0.000236995 6 6 -0.000106008 0.000053133 -0.000072406 7 1 0.000108172 0.000070432 -0.000111204 8 6 0.000001617 0.000045587 0.000013118 9 1 -0.000114871 -0.000045628 0.000101838 10 1 0.000017746 0.000049824 -0.000018898 11 6 0.000263311 0.000185071 0.000126924 12 1 -0.000085937 0.000120533 0.000067679 13 1 0.000041137 -0.000002103 0.000002161 14 6 -0.000022216 -0.000302512 -0.000075647 15 1 0.000105433 -0.000128590 -0.000062873 16 1 -0.000020129 -0.000007945 0.000002501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302512 RMS 0.000112543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 29 Maximum DWI gradient std dev = 0.406451539 at pt 174 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27185 NET REACTION COORDINATE UP TO THIS POINT = 13.33066 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909319 1.597338 -0.646963 2 1 0 -0.645989 1.244622 -1.635087 3 1 0 -0.719962 2.651389 -0.506111 4 6 0 -1.426698 0.814065 0.301272 5 1 0 -1.688498 1.212928 1.286118 6 6 0 -1.710129 -0.618402 0.131033 7 1 0 -2.605881 -0.967043 0.653627 8 6 0 -0.954816 -1.456063 -0.581329 9 1 0 -0.057656 -1.152335 -1.105204 10 1 0 -1.176320 -2.507845 -0.687648 11 6 0 2.400987 -0.821107 0.486273 12 1 0 3.274388 -1.429294 0.293834 13 1 0 1.545398 -1.397520 0.814983 14 6 0 2.377220 0.498029 0.338491 15 1 0 1.497668 1.101400 0.529959 16 1 0 3.229137 1.078677 0.012883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081730 0.000000 3 H 1.080148 1.805284 0.000000 4 C 1.334296 2.131753 2.127699 0.000000 5 H 2.119360 3.101816 2.493855 1.094327 0.000000 6 C 2.481144 2.778927 3.475330 1.470128 2.165285 7 H 3.338548 3.737760 4.242020 2.164942 2.448247 8 C 3.054445 2.915386 4.114848 2.480956 3.339036 9 H 2.914793 2.524344 3.907157 2.778342 3.737986 10 H 4.114058 3.906392 5.182559 3.475017 4.242904 11 C 4.253378 4.248702 4.773194 4.166436 4.636911 12 H 5.248714 5.122491 5.765997 5.208927 5.709308 13 H 4.139094 4.217337 4.823983 3.740102 4.182642 14 C 3.602907 3.686761 3.865599 3.817205 4.235462 15 H 2.724827 3.050114 2.897204 2.947333 3.276563 16 H 4.222704 4.214255 4.282308 4.672257 5.081563 6 7 8 9 10 6 C 0.000000 7 H 1.094087 0.000000 8 C 1.334030 2.119027 0.000000 9 H 2.131675 3.101818 1.082401 0.000000 10 H 2.127249 2.493339 1.080099 1.806424 0.000000 11 C 4.131412 5.011790 3.578318 2.947446 4.125567 12 H 5.052669 5.909373 4.318888 3.624435 4.683522 13 H 3.416617 4.176657 2.864295 2.513367 3.301283 14 C 4.242156 5.203561 3.970769 3.276672 4.766118 15 H 3.661533 4.597049 3.713523 3.189374 4.653968 16 H 5.224021 6.216347 4.927825 4.126808 5.723805 11 12 13 14 15 11 C 0.000000 12 H 1.081551 0.000000 13 H 1.082745 1.806104 0.000000 14 C 1.327601 2.126376 2.124166 0.000000 15 H 2.124600 3.101113 2.515575 1.083665 0.000000 16 H 2.125820 2.524064 3.099984 1.081173 1.807172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1383585 1.8127039 1.3870681 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8602215058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1_IRC.chk" B after Tr= 0.000064 -0.000039 0.000056 Rot= 1.000000 0.000006 0.000026 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708266507739E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.46D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.19D-05 Max=2.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.15D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.80D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.13D-07 Max=8.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.57D-08 Max=7.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-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 -0.000227565 -0.000041267 0.000061326 2 1 -0.000096735 0.000068910 0.000188547 3 1 -0.000008124 -0.000030479 -0.000016302 4 6 0.000053349 0.000093186 -0.000022478 5 1 0.000084261 -0.000083001 -0.000186530 6 6 -0.000073536 0.000043754 -0.000057155 7 1 0.000075094 0.000046965 -0.000075758 8 6 0.000007011 0.000042794 0.000003507 9 1 -0.000079358 -0.000029688 0.000067921 10 1 0.000013584 0.000034585 -0.000013600 11 6 0.000254750 0.000230224 0.000104224 12 1 -0.000125881 0.000151959 0.000070590 13 1 0.000046829 -0.000000894 -0.000001326 14 6 -0.000038348 -0.000357427 -0.000062000 15 1 0.000142282 -0.000159800 -0.000066217 16 1 -0.000027612 -0.000009821 0.000005250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357427 RMS 0.000108724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000317 at pt 33 Maximum DWI gradient std dev = 0.410859185 at pt 174 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27174 NET REACTION COORDINATE UP TO THIS POINT = 13.60240 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.107764 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03694 -13.60240 2 -0.03690 -13.33066 3 -0.03685 -13.05881 4 -0.03680 -12.78682 5 -0.03674 -12.51474 6 -0.03668 -12.24261 7 -0.03662 -11.97049 8 -0.03656 -11.69844 9 -0.03650 -11.42661 10 -0.03646 -11.15515 11 -0.03641 -10.88392 12 -0.03637 -10.61251 13 -0.03632 -10.34083 14 -0.03626 -10.06901 15 -0.03620 -9.79717 16 -0.03614 -9.52530 17 -0.03607 -9.25336 18 -0.03600 -8.98135 19 -0.03592 -8.70926 20 -0.03584 -8.43714 21 -0.03576 -8.16504 22 -0.03567 -7.89298 23 -0.03558 -7.62096 24 -0.03548 -7.34896 25 -0.03537 -7.07692 26 -0.03524 -6.80484 27 -0.03509 -6.53271 28 -0.03491 -6.26055 29 -0.03471 -5.98836 30 -0.03446 -5.71616 31 -0.03416 -5.44395 32 -0.03382 -5.17173 33 -0.03340 -4.89951 34 -0.03292 -4.62729 35 -0.03234 -4.35507 36 -0.03167 -4.08285 37 -0.03088 -3.81063 38 -0.02996 -3.53841 39 -0.02889 -3.26619 40 -0.02765 -2.99396 41 -0.02623 -2.72172 42 -0.02460 -2.44948 43 -0.02276 -2.17724 44 -0.02068 -1.90500 45 -0.01836 -1.63277 46 -0.01579 -1.36054 47 -0.01297 -1.08833 48 -0.00992 -0.81615 49 -0.00668 -0.54407 50 -0.00329 -0.27206 51 0.00000 0.00000 52 -0.00005 0.03349 53 -0.00333 0.30528 54 -0.00667 0.57745 55 -0.00990 0.84963 56 -0.01294 1.12183 57 -0.01576 1.39405 58 -0.01833 1.66628 59 -0.02065 1.93851 60 -0.02273 2.21075 61 -0.02458 2.48299 62 -0.02621 2.75523 63 -0.02763 3.02746 64 -0.02887 3.29969 65 -0.02995 3.57192 66 -0.03087 3.84414 67 -0.03166 4.11636 68 -0.03233 4.38858 69 -0.03291 4.66080 70 -0.03340 4.93302 71 -0.03381 5.20524 72 -0.03416 5.47746 73 -0.03445 5.74967 74 -0.03470 6.02187 75 -0.03491 6.29406 76 -0.03509 6.56622 77 -0.03524 6.83835 78 -0.03537 7.11043 79 -0.03548 7.38247 80 -0.03558 7.65447 81 -0.03567 7.92649 82 -0.03576 8.19855 83 -0.03584 8.47065 84 -0.03592 8.74277 85 -0.03600 9.01486 86 -0.03607 9.28688 87 -0.03614 9.55881 88 -0.03620 9.83069 89 -0.03626 10.10254 90 -0.03631 10.37438 91 -0.03636 10.64611 92 -0.03641 10.91756 93 -0.03645 11.18874 94 -0.03650 11.46009 95 -0.03655 11.73184 96 -0.03661 12.00385 97 -0.03667 12.27596 98 -0.03673 12.54809 99 -0.03679 12.82019 100 -0.03684 13.09219 101 -0.03689 13.36407 102 -0.03693 13.63582 -------------------------------------------------------------------------- Total number of points: 101 Total number of gradient calculations: 102 Total number of Hessian calculations: 102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909319 1.597338 -0.646963 2 1 0 -0.645989 1.244622 -1.635087 3 1 0 -0.719962 2.651389 -0.506111 4 6 0 -1.426698 0.814065 0.301272 5 1 0 -1.688498 1.212928 1.286118 6 6 0 -1.710129 -0.618402 0.131033 7 1 0 -2.605881 -0.967043 0.653627 8 6 0 -0.954816 -1.456063 -0.581329 9 1 0 -0.057656 -1.152335 -1.105204 10 1 0 -1.176320 -2.507845 -0.687648 11 6 0 2.400987 -0.821107 0.486273 12 1 0 3.274388 -1.429294 0.293834 13 1 0 1.545398 -1.397520 0.814983 14 6 0 2.377220 0.498029 0.338491 15 1 0 1.497668 1.101400 0.529959 16 1 0 3.229137 1.078677 0.012883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081730 0.000000 3 H 1.080148 1.805284 0.000000 4 C 1.334296 2.131753 2.127699 0.000000 5 H 2.119360 3.101816 2.493855 1.094327 0.000000 6 C 2.481144 2.778927 3.475330 1.470128 2.165285 7 H 3.338548 3.737760 4.242020 2.164942 2.448247 8 C 3.054445 2.915386 4.114848 2.480956 3.339036 9 H 2.914793 2.524344 3.907157 2.778342 3.737986 10 H 4.114058 3.906392 5.182559 3.475017 4.242904 11 C 4.253378 4.248702 4.773194 4.166436 4.636911 12 H 5.248714 5.122491 5.765997 5.208927 5.709308 13 H 4.139094 4.217337 4.823983 3.740102 4.182642 14 C 3.602907 3.686761 3.865599 3.817205 4.235462 15 H 2.724827 3.050114 2.897204 2.947333 3.276563 16 H 4.222704 4.214255 4.282308 4.672257 5.081563 6 7 8 9 10 6 C 0.000000 7 H 1.094087 0.000000 8 C 1.334030 2.119027 0.000000 9 H 2.131675 3.101818 1.082401 0.000000 10 H 2.127249 2.493339 1.080099 1.806424 0.000000 11 C 4.131412 5.011790 3.578318 2.947446 4.125567 12 H 5.052669 5.909373 4.318888 3.624435 4.683522 13 H 3.416617 4.176657 2.864295 2.513367 3.301283 14 C 4.242156 5.203561 3.970769 3.276672 4.766118 15 H 3.661533 4.597049 3.713523 3.189374 4.653968 16 H 5.224021 6.216347 4.927825 4.126808 5.723805 11 12 13 14 15 11 C 0.000000 12 H 1.081551 0.000000 13 H 1.082745 1.806104 0.000000 14 C 1.327601 2.126376 2.124166 0.000000 15 H 2.124600 3.101113 2.515575 1.083665 0.000000 16 H 2.125820 2.524064 3.099984 1.081173 1.807172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1383585 1.8127039 1.3870681 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03567 -0.98236 -0.94179 -0.80510 -0.75265 Alpha occ. eigenvalues -- -0.68130 -0.61692 -0.58497 -0.54651 -0.53306 Alpha occ. eigenvalues -- -0.52629 -0.46870 -0.43935 -0.43600 -0.41939 Alpha occ. eigenvalues -- -0.38827 -0.35652 Alpha virt. eigenvalues -- 0.01607 0.04610 0.06620 0.15990 0.19367 Alpha virt. eigenvalues -- 0.20500 0.21123 0.21421 0.21483 0.21666 Alpha virt. eigenvalues -- 0.23189 0.23257 0.23474 0.23566 0.24213 Alpha virt. eigenvalues -- 0.24317 0.24415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331852 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844689 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112032 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859994 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113870 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859917 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.331179 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842145 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851747 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.291704 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858955 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.852751 0.000000 0.000000 0.000000 14 C 0.000000 4.286919 0.000000 0.000000 15 H 0.000000 0.000000 0.851002 0.000000 16 H 0.000000 0.000000 0.000000 0.859500 Mulliken charges: 1 1 C -0.331852 2 H 0.155311 3 H 0.148257 4 C -0.112032 5 H 0.140006 6 C -0.113870 7 H 0.140083 8 C -0.331179 9 H 0.157855 10 H 0.148253 11 C -0.291704 12 H 0.141045 13 H 0.147249 14 C -0.286919 15 H 0.148998 16 H 0.140500 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028285 4 C 0.027974 6 C 0.026213 8 C -0.025070 11 C -0.003411 14 C 0.002579 APT charges: 1 1 C -0.331852 2 H 0.155311 3 H 0.148257 4 C -0.112032 5 H 0.140006 6 C -0.113870 7 H 0.140083 8 C -0.331179 9 H 0.157855 10 H 0.148253 11 C -0.291704 12 H 0.141045 13 H 0.147249 14 C -0.286919 15 H 0.148998 16 H 0.140500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028285 4 C 0.027974 6 C 0.026213 8 C -0.025070 11 C -0.003411 14 C 0.002579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1260 Y= 0.0129 Z= 0.0847 Tot= 0.1523 N-N= 1.318602215058D+02 E-N=-2.217782792364D+02 KE=-2.077080354053D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.509 -0.329 51.343 -13.010 -1.993 24.099 This type of calculation cannot be archived. Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 4 minutes 47.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:31:41 2018.