Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8584. 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 22-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.57971 -0.62319 0. C -1.69868 0.08116 0.79464 C 0.13707 -0.6387 0.03094 C 0.13667 -2.02047 0.03081 C -1.69967 -2.73931 0.79468 C -2.58015 -2.03435 0.00001 H -3.16578 -0.10574 -0.75903 H -1.58461 1.15154 0.68592 H -0.02643 -0.08627 -0.88651 H -0.02723 -2.5727 -0.88667 H -1.58612 -3.80972 0.68586 H -3.16656 -2.55142 -0.75903 H -1.3832 -2.36921 1.76489 H 0.6633 -2.57679 0.79607 H 0.66445 -0.08282 0.79601 H -1.38302 -0.28913 1.76507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579710 -0.623188 0.000000 2 6 0 -1.698677 0.081159 0.794644 3 6 0 0.137069 -0.638695 0.030936 4 6 0 0.136672 -2.020473 0.030809 5 6 0 -1.699671 -2.739307 0.794684 6 6 0 -2.580154 -2.034353 0.000011 7 1 0 -3.165781 -0.105741 -0.759030 8 1 0 -1.584607 1.151538 0.685923 9 1 0 -0.026429 -0.086269 -0.886514 10 1 0 -0.027232 -2.572699 -0.886667 11 1 0 -1.586116 -3.809724 0.685862 12 1 0 -3.166556 -2.551422 -0.759030 13 1 0 -1.383197 -2.369209 1.764888 14 1 0 0.663296 -2.576785 0.796072 15 1 0 0.664454 -0.082822 0.796009 16 1 0 -1.383021 -0.289125 1.765066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379776 0.000000 3 C 2.716999 2.114569 0.000000 4 C 3.054846 2.892889 1.381778 0.000000 5 C 2.425686 2.820466 2.893008 2.114801 0.000000 6 C 1.411165 2.425662 3.054852 2.717036 1.379752 7 H 1.089659 2.145047 3.437572 3.898236 3.391043 8 H 2.147178 1.081917 2.568679 3.667919 3.894065 9 H 2.755618 2.377128 1.083338 2.146911 3.558760 10 H 3.331954 3.558581 2.146942 1.083319 2.377341 11 H 3.407587 3.894031 3.667931 2.568757 1.081910 12 H 2.153741 3.391026 3.898270 3.437596 2.145013 13 H 2.755914 2.654280 2.883137 2.332091 1.085552 14 H 3.868767 3.555782 2.149079 1.082794 2.368550 15 H 3.383818 2.368814 1.082805 2.149087 3.556122 16 H 2.158500 1.085573 2.332398 2.883519 2.654298 6 7 8 9 10 6 C 0.000000 7 H 2.153752 0.000000 8 H 3.407564 2.483697 0.000000 9 H 3.332037 3.142000 2.536266 0.000000 10 H 2.755617 3.994078 4.332251 2.486430 0.000000 11 H 2.147195 4.278147 4.961262 4.332333 2.536375 12 H 1.089665 2.445681 4.278126 3.994199 3.141990 13 H 2.158617 3.830281 3.687871 3.752675 2.985095 14 H 3.383477 4.815208 4.354950 3.083745 1.818916 15 H 3.869052 4.133929 2.567886 1.818850 3.083718 16 H 2.755788 3.095630 1.811269 2.985359 3.752940 11 12 13 14 15 11 H 0.000000 12 H 2.483712 0.000000 13 H 1.811231 3.095760 0.000000 14 H 2.567516 4.133612 2.273725 0.000000 15 H 4.355112 4.815472 3.218566 2.493963 0.000000 16 H 3.687892 3.830150 2.080084 3.218657 2.274596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993029 3.8662182 2.4556443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0483096752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860292630 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51233 Alpha occ. eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23824 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268447 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280350 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280360 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153844 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865334 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856130 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862497 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850779 0.000000 0.000000 0.000000 14 H 0.000000 0.862541 0.000000 0.000000 15 H 0.000000 0.000000 0.862541 0.000000 16 H 0.000000 0.000000 0.000000 0.850792 Mulliken charges: 1 1 C -0.153927 2 C -0.268447 3 C -0.280350 4 C -0.280360 5 C -0.268520 6 C -0.153844 7 H 0.137508 8 H 0.134666 9 H 0.143870 10 H 0.143877 11 H 0.134675 12 H 0.137503 13 H 0.149221 14 H 0.137459 15 H 0.137459 16 H 0.149208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016419 2 C 0.015428 3 C 0.000979 4 C 0.000976 5 C 0.015376 6 C -0.016341 APT charges: 1 1 C -0.153927 2 C -0.268447 3 C -0.280350 4 C -0.280360 5 C -0.268520 6 C -0.153844 7 H 0.137508 8 H 0.134666 9 H 0.143870 10 H 0.143877 11 H 0.134675 12 H 0.137503 13 H 0.149221 14 H 0.137459 15 H 0.137459 16 H 0.149208 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016419 2 C 0.015428 3 C 0.000979 4 C 0.000976 5 C 0.015376 6 C -0.016341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0001 Z= 0.1479 Tot= 0.5519 N-N= 1.440483096752D+02 E-N=-2.461463942806D+02 KE=-2.102706142408D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.473 0.000 60.147 7.649 -0.004 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039752 -0.000003214 0.000015446 2 6 -0.000063978 -0.000010899 0.000001732 3 6 0.000022457 -0.000069897 -0.000020567 4 6 0.000007160 0.000082464 0.000004526 5 6 -0.000030607 0.000009261 -0.000023878 6 6 0.000025277 -0.000001222 0.000023188 7 1 -0.000002333 0.000003378 0.000004525 8 1 -0.000005152 0.000000441 -0.000002650 9 1 0.000015770 -0.000004859 0.000000529 10 1 0.000015276 0.000003138 0.000000990 11 1 -0.000021255 -0.000004970 0.000001358 12 1 -0.000005416 -0.000003818 0.000007464 13 1 -0.000044836 -0.000005219 0.000021618 14 1 0.000043659 0.000000788 -0.000027479 15 1 0.000016792 -0.000003816 -0.000013813 16 1 -0.000012566 0.000008443 0.000007013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082464 RMS 0.000024409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231848 0.711808 -0.278463 2 6 0 -0.369731 1.415183 0.518465 3 6 0 1.499477 0.683152 -0.256268 4 6 0 1.499078 -0.684026 -0.256392 5 6 0 -0.370720 -1.415012 0.518505 6 6 0 -1.232295 -0.711044 -0.278451 7 1 0 -1.814318 1.220758 -1.046421 8 1 0 -0.243573 2.483882 0.408665 9 1 0 1.309781 1.245546 -1.162975 10 1 0 1.308972 -1.246199 -1.163131 11 1 0 -0.245088 -2.483758 0.408605 12 1 0 -1.815095 -1.219620 -1.046416 13 1 0 -0.023650 -1.036170 1.475165 14 1 0 1.999270 -1.250295 0.519709 15 1 0 2.000435 1.249002 0.519656 16 1 0 -0.023471 1.036127 1.475353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368604 0.000000 3 C 2.731566 2.151748 0.000000 4 C 3.067050 2.915395 1.367178 0.000000 5 C 2.429004 2.830195 2.915511 2.151965 0.000000 6 C 1.422852 2.428978 3.067060 2.731596 1.368583 7 H 1.089983 2.138575 3.448856 3.902685 3.388252 8 H 2.142213 1.081706 2.592873 3.676245 3.902512 9 H 2.743559 2.382599 1.083693 2.140321 3.567916 10 H 3.327491 3.567739 2.140347 1.083676 2.382806 11 H 3.414293 3.902479 3.676259 2.592946 1.081702 12 H 2.158783 3.388233 3.902726 3.448876 2.138545 13 H 2.755064 2.654087 2.876429 2.332595 1.085900 14 H 3.863554 3.566081 2.142463 1.083137 2.375708 15 H 3.372420 2.375984 1.083144 2.142476 3.566419 16 H 2.154351 1.085916 2.332911 2.876808 2.654096 6 7 8 9 10 6 C 0.000000 7 H 2.158793 0.000000 8 H 3.414272 2.485960 0.000000 9 H 3.327579 3.126371 2.533069 0.000000 10 H 2.743554 3.981764 4.335255 2.491745 0.000000 11 H 2.142228 4.278204 4.967640 4.335342 2.533182 12 H 1.089989 2.440379 4.278185 3.981895 3.126360 13 H 2.154461 3.828657 3.684637 3.734173 2.963208 14 H 3.372071 4.806488 4.357379 3.088048 1.818923 15 H 3.863845 4.123801 2.563751 1.818863 3.088028 16 H 2.754940 3.098479 1.811702 2.963477 3.734437 11 12 13 14 15 11 H 0.000000 12 H 2.485972 0.000000 13 H 1.811655 3.098597 0.000000 14 H 2.563380 4.123478 2.247432 0.000000 15 H 4.357544 4.806760 3.198738 2.499296 0.000000 16 H 3.684651 3.828529 2.072297 3.198822 2.248303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3835044 3.8275480 2.4373964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9270124596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 2.543747 2.511736 -0.530391 Rot= 1.000000 0.000000 0.000046 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) = 0.111877563003 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.49D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-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 0.000183617 0.002554748 0.000634735 2 6 -0.010135693 0.003797966 0.003823849 3 6 0.010460257 -0.002475679 -0.004177834 4 6 0.010441568 0.002480139 -0.004151433 5 6 -0.010099411 -0.003791693 0.003797707 6 6 0.000167555 -0.002559165 0.000642685 7 1 0.000230616 -0.000159918 -0.000288054 8 1 -0.000427295 0.000212805 0.000277558 9 1 -0.000344988 0.000016742 0.000290234 10 1 -0.000345686 -0.000018090 0.000290502 11 1 -0.000443682 -0.000217039 0.000281687 12 1 0.000227381 0.000159229 -0.000284835 13 1 0.000450925 0.000057724 -0.000598768 14 1 -0.000411005 -0.000019499 0.000030446 15 1 -0.000437672 0.000016823 0.000044555 16 1 0.000483515 -0.000055095 -0.000613033 ------------------------------------------------------------------- Cartesian Forces: Max 0.010460257 RMS 0.003369099 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 = 0.000023872 at pt 19 Maximum DWI gradient std dev = 0.034134826 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231250 0.716425 -0.277088 2 6 0 -0.386940 1.421272 0.524224 3 6 0 1.516822 0.678097 -0.263165 4 6 0 1.516402 -0.678978 -0.263254 5 6 0 -0.387891 -1.421085 0.524236 6 6 0 -1.231722 -0.715668 -0.277073 7 1 0 -1.810546 1.218188 -1.052389 8 1 0 -0.253047 2.488652 0.414312 9 1 0 1.303216 1.247574 -1.159845 10 1 0 1.302379 -1.248219 -1.159981 11 1 0 -0.254711 -2.488550 0.414314 12 1 0 -1.811370 -1.217056 -1.052356 13 1 0 -0.014039 -1.034335 1.467168 14 1 0 1.993306 -1.252344 0.521927 15 1 0 1.994142 1.251056 0.522072 16 1 0 -0.013447 1.034282 1.467213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360798 0.000000 3 C 2.748375 2.190115 0.000000 4 C 3.081710 2.941749 1.357075 0.000000 5 C 2.433582 2.842357 2.941852 2.190250 0.000000 6 C 1.432092 2.433567 3.081764 2.748404 1.360794 7 H 1.090157 2.133918 3.462073 3.910314 3.387544 8 H 2.139090 1.081345 2.620977 3.691060 3.913605 9 H 2.735854 2.392255 1.083498 2.135633 3.580183 10 H 3.325447 3.580018 2.135640 1.083495 2.392380 11 H 3.421042 3.913601 3.691200 2.621162 1.081343 12 H 2.162389 3.387534 3.910408 3.462121 2.133908 13 H 2.754849 2.656729 2.875762 2.337282 1.085569 14 H 3.861636 3.579637 2.137757 1.082909 2.387169 15 H 3.365657 2.387159 1.082919 2.137756 3.579723 16 H 2.150969 1.085582 2.337263 2.875798 2.656735 6 7 8 9 10 6 C 0.000000 7 H 2.162394 0.000000 8 H 3.421036 2.488191 0.000000 9 H 3.325585 3.115753 2.537754 0.000000 10 H 2.735837 3.973039 4.343035 2.495793 0.000000 11 H 2.139084 4.279222 4.977202 4.343240 2.537982 12 H 1.090158 2.435244 4.279224 3.973235 3.115764 13 H 2.150971 3.827462 3.684707 3.720681 2.946288 14 H 3.365595 4.801175 4.364943 3.090982 1.818299 15 H 3.861714 4.117725 2.567706 1.818306 3.090989 16 H 2.754824 3.100288 1.811408 2.946274 3.720666 11 12 13 14 15 11 H 0.000000 12 H 2.488173 0.000000 13 H 1.811398 3.100288 0.000000 14 H 2.567755 4.117665 2.229448 0.000000 15 H 4.365043 4.801283 3.185751 2.503400 0.000000 16 H 3.684719 3.827438 2.068617 3.185793 2.229506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607619 3.7812052 2.4149473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313961598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000353 0.000000 -0.000122 Rot= 1.000000 0.000000 0.000044 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) = 0.109543127950 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040246 0.003467666 0.000850624 2 6 -0.015326284 0.005897207 0.005798396 3 6 0.016026240 -0.003380664 -0.006368332 4 6 0.016020610 0.003370499 -0.006365376 5 6 -0.015325347 -0.005884842 0.005790176 6 6 0.000034997 -0.003469660 0.000849678 7 1 0.000277360 -0.000219053 -0.000431187 8 1 -0.000834831 0.000403777 0.000504870 9 1 -0.000380710 0.000084893 0.000284309 10 1 -0.000381287 -0.000084460 0.000284619 11 1 -0.000834374 -0.000403468 0.000504912 12 1 0.000277048 0.000218761 -0.000431322 13 1 0.000630364 0.000050225 -0.000712912 14 1 -0.000425879 -0.000091638 0.000080467 15 1 -0.000429217 0.000090179 0.000079019 16 1 0.000631064 -0.000049422 -0.000717942 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026240 RMS 0.005112745 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 = 0.000017133 at pt 45 Maximum DWI gradient std dev = 0.020838297 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52233 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231228 0.720203 -0.276124 2 6 0 -0.403904 1.427766 0.530467 3 6 0 1.534546 0.674265 -0.270187 4 6 0 1.534123 -0.675159 -0.270273 5 6 0 -0.404854 -1.427565 0.530475 6 6 0 -1.231705 -0.719448 -0.276110 7 1 0 -1.807523 1.215611 -1.057995 8 1 0 -0.265341 2.494288 0.421390 9 1 0 1.299188 1.249358 -1.157593 10 1 0 1.298348 -1.250000 -1.157728 11 1 0 -0.267000 -2.494176 0.421391 12 1 0 -1.808348 -1.214482 -1.057963 13 1 0 -0.006228 -1.033716 1.459936 14 1 0 1.989524 -1.254159 0.523262 15 1 0 1.990350 1.252871 0.523407 16 1 0 -0.005624 1.033659 1.459970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354880 0.000000 3 C 2.766162 2.228542 0.000000 4 C 3.097457 2.969752 1.349425 0.000000 5 C 2.438525 2.855331 2.969852 2.228664 0.000000 6 C 1.439652 2.438514 3.097518 2.766189 1.354877 7 H 1.090351 2.130344 3.476078 3.919454 3.387786 8 H 2.137017 1.081003 2.651481 3.709698 3.925849 9 H 2.731300 2.404557 1.083335 2.132205 3.594336 10 H 3.325310 3.594175 2.132209 1.083332 2.404673 11 H 3.427609 3.925847 3.709834 2.651653 1.081001 12 H 2.165028 3.387779 3.919553 3.476124 2.130336 13 H 2.755134 2.661006 2.878283 2.344113 1.085319 14 H 3.861395 3.594617 2.134335 1.082741 2.400660 15 H 3.361778 2.400643 1.082743 2.134331 3.594688 16 H 2.148111 1.085322 2.344084 2.878301 2.661008 6 7 8 9 10 6 C 0.000000 7 H 2.165032 0.000000 8 H 3.427604 2.490365 0.000000 9 H 3.325452 3.108490 2.547702 0.000000 10 H 2.731282 3.966815 4.354128 2.499359 0.000000 11 H 2.137013 4.280691 4.988465 4.354329 2.547921 12 H 1.090353 2.430094 4.280693 3.967015 3.108499 13 H 2.148119 3.826763 3.686805 3.710525 2.932722 14 H 3.361730 4.797677 4.375574 3.093451 1.817545 15 H 3.861464 4.114129 2.576754 1.817548 3.093452 16 H 2.755110 3.101627 1.810950 2.932694 3.710496 11 12 13 14 15 11 H 0.000000 12 H 2.490353 0.000000 13 H 1.810945 3.101633 0.000000 14 H 2.576805 4.114083 2.215621 0.000000 15 H 4.375659 4.797777 3.176773 2.507029 0.000000 16 H 3.686812 3.826739 2.067375 3.176813 2.215652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353710 3.7315577 2.3907560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975328573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000377 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106579598402 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416220 0.003229414 0.000642977 2 6 -0.017288812 0.007011412 0.006933975 3 6 0.018583741 -0.002849723 -0.007358092 4 6 0.018579278 0.002836435 -0.007354035 5 6 -0.017286669 -0.006997523 0.006930122 6 6 -0.000420177 -0.003230575 0.000641948 7 1 0.000230380 -0.000234629 -0.000448729 8 1 -0.001226995 0.000539724 0.000697258 9 1 -0.000179826 0.000093923 0.000199602 10 1 -0.000180131 -0.000093854 0.000199723 11 1 -0.001226958 -0.000538774 0.000697293 12 1 0.000230254 0.000234399 -0.000448713 13 1 0.000501401 -0.000057925 -0.000661949 14 1 -0.000200664 -0.000099437 -0.000004623 15 1 -0.000201660 0.000099541 -0.000004158 16 1 0.000503057 0.000057592 -0.000662599 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583741 RMS 0.005837691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010741 at pt 45 Maximum DWI gradient std dev = 0.011157731 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78352 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231691 0.723196 -0.275509 2 6 0 -0.420604 1.434517 0.537072 3 6 0 1.552542 0.671524 -0.277294 4 6 0 1.552115 -0.672431 -0.277376 5 6 0 -0.421552 -1.434302 0.537077 6 6 0 -1.232171 -0.722442 -0.275496 7 1 0 -1.805409 1.213120 -1.063008 8 1 0 -0.280849 2.500747 0.429873 9 1 0 1.298213 1.250853 -1.156446 10 1 0 1.297370 -1.251495 -1.156579 11 1 0 -0.282508 -2.500624 0.429874 12 1 0 -1.806234 -1.211993 -1.062977 13 1 0 -0.001122 -1.034615 1.454033 14 1 0 1.988896 -1.255691 0.523203 15 1 0 1.989715 1.254404 0.523351 16 1 0 -0.000504 1.034554 1.454063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350603 0.000000 3 C 2.784713 2.266860 0.000000 4 C 3.114058 2.999029 1.343955 0.000000 5 C 2.443649 2.868819 2.999126 2.266969 0.000000 6 C 1.445638 2.443641 3.114125 2.784736 1.350601 7 H 1.090565 2.127665 3.490918 3.930075 3.388831 8 H 2.135732 1.080681 2.684672 3.732160 3.939023 9 H 2.730364 2.419931 1.083150 2.129848 3.610494 10 H 3.327438 3.610339 2.129850 1.083148 2.420038 11 H 3.433880 3.939022 3.732294 2.684834 1.080679 12 H 2.166832 3.388826 3.930180 3.490961 2.127660 13 H 2.755997 2.667095 2.884836 2.354040 1.085044 14 H 3.863434 3.611524 2.131985 1.082542 2.417097 15 H 3.361223 2.417078 1.082544 2.131982 3.611584 16 H 2.145737 1.085047 2.354005 2.884840 2.667095 6 7 8 9 10 6 C 0.000000 7 H 2.166835 0.000000 8 H 3.433877 2.492180 0.000000 9 H 3.327583 3.105258 2.563607 0.000000 10 H 2.730345 3.963625 4.368859 2.502348 0.000000 11 H 2.135729 4.282501 5.001372 4.369058 2.563820 12 H 1.090566 2.425113 4.282504 3.963829 3.105267 13 H 2.145742 3.826651 3.691333 3.704894 2.923768 14 H 3.361183 4.796650 4.389907 3.095323 1.816561 15 H 3.863499 4.113540 2.591828 1.816564 3.095325 16 H 2.755978 3.102453 1.810326 2.923731 3.704855 11 12 13 14 15 11 H 0.000000 12 H 2.492171 0.000000 13 H 1.810321 3.102456 0.000000 14 H 2.591880 4.113501 2.208052 0.000000 15 H 4.389985 4.796747 3.173202 2.510095 0.000000 16 H 3.691338 3.826634 2.069169 3.173238 2.208060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080055 3.6790467 2.3650988 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271455210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000402 0.000000 -0.000060 Rot= 1.000000 0.000000 0.000052 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) = 0.103396914892 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804495 0.002653192 0.000421452 2 6 -0.017518782 0.007295030 0.007302334 3 6 0.019259869 -0.002094660 -0.007596458 4 6 0.019255934 0.002081105 -0.007593639 5 6 -0.017517952 -0.007281479 0.007299121 6 6 -0.000807049 -0.002653791 0.000420483 7 1 0.000155771 -0.000227876 -0.000408467 8 1 -0.001538797 0.000616415 0.000827899 9 1 0.000076662 0.000086865 0.000088169 10 1 0.000076504 -0.000087015 0.000088238 11 1 -0.001538746 -0.000615269 0.000827840 12 1 0.000155772 0.000227685 -0.000408485 13 1 0.000292011 -0.000181970 -0.000527219 14 1 0.000080337 -0.000093891 -0.000106865 15 1 0.000080094 0.000093755 -0.000106824 16 1 0.000292866 0.000181904 -0.000527580 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259869 RMS 0.005979865 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 = 0.000006163 at pt 34 Maximum DWI gradient std dev = 0.007653622 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04473 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232505 0.725555 -0.275114 2 6 0 -0.437028 1.441303 0.543840 3 6 0 1.570653 0.669572 -0.284415 4 6 0 1.570223 -0.670491 -0.284495 5 6 0 -0.437976 -1.441076 0.543842 6 6 0 -1.232987 -0.724802 -0.275102 7 1 0 -1.804123 1.210725 -1.067393 8 1 0 -0.299356 2.507804 0.439517 9 1 0 1.300112 1.252098 -1.156358 10 1 0 1.299268 -1.252743 -1.156491 11 1 0 -0.301014 -2.507667 0.439517 12 1 0 -1.804948 -1.209600 -1.067362 13 1 0 0.001481 -1.036940 1.449525 14 1 0 1.991250 -1.256990 0.521865 15 1 0 1.992069 1.255700 0.522013 16 1 0 0.002107 1.036879 1.449553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347503 0.000000 3 C 2.803733 2.304856 0.000000 4 C 3.131185 3.029005 1.340063 0.000000 5 C 2.448726 2.882380 3.029099 2.304953 0.000000 6 C 1.450357 2.448720 3.131256 2.803752 1.347502 7 H 1.090799 2.125603 3.506425 3.941842 3.390352 8 H 2.134918 1.080398 2.720314 3.757803 3.952690 9 H 2.732763 2.438058 1.082965 2.128252 3.628336 10 H 3.331721 3.628186 2.128253 1.082963 2.438159 11 H 3.439782 3.952689 3.757934 2.720467 1.080397 12 H 2.167989 3.390349 3.941951 3.506465 2.125599 13 H 2.757443 2.674743 2.895002 2.366868 1.084763 14 H 3.867591 3.630124 2.130406 1.082340 2.436290 15 H 3.363680 2.436275 1.082342 2.130404 3.630179 16 H 2.143750 1.084765 2.366832 2.895000 2.674743 6 7 8 9 10 6 C 0.000000 7 H 2.167991 0.000000 8 H 3.439780 2.493494 0.000000 9 H 3.331867 3.105785 2.584940 0.000000 10 H 2.732743 3.963287 4.386861 2.504841 0.000000 11 H 2.134915 4.284455 5.015471 4.387056 2.585146 12 H 1.090800 2.420326 4.284458 3.963493 3.105795 13 H 2.143754 3.827151 3.698085 3.703616 2.919271 14 H 3.363642 4.797939 4.407645 3.096712 1.815416 15 H 3.867656 4.115739 2.612508 1.815419 3.096713 16 H 2.757428 3.102855 1.809606 2.919231 3.703573 11 12 13 14 15 11 H 0.000000 12 H 2.493487 0.000000 13 H 1.809602 3.102856 0.000000 14 H 2.612557 4.115702 2.206390 0.000000 15 H 4.407717 4.798036 3.174731 2.512690 0.000000 16 H 3.698089 3.827137 2.073820 3.174764 2.206391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798438 3.6247549 2.3385681 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301428232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000422 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.100216611156 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061254 0.002057175 0.000275135 2 6 -0.016866366 0.007050042 0.007171767 3 6 0.018869587 -0.001453751 -0.007406243 4 6 0.018866181 0.001440595 -0.007404140 5 6 -0.016866185 -0.007037340 0.007169130 6 6 -0.001062842 -0.002057348 0.000274237 7 1 0.000083059 -0.000211626 -0.000346168 8 1 -0.001750839 0.000639747 0.000895740 9 1 0.000308471 0.000073905 -0.000014441 10 1 0.000308373 -0.000074212 -0.000014405 11 1 -0.001750837 -0.000638478 0.000895671 12 1 0.000083116 0.000211489 -0.000346191 13 1 0.000086695 -0.000289688 -0.000377216 14 1 0.000332753 -0.000082251 -0.000197719 15 1 0.000332841 0.000081972 -0.000197797 16 1 0.000087245 0.000289772 -0.000377359 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869587 RMS 0.005805181 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= -0.0001486584 Current lowest Hessian eigenvalue = 0.0000209357 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490402 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30598 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233578 0.727415 -0.274837 2 6 0 -0.453189 1.447973 0.550634 3 6 0 1.588787 0.668168 -0.291506 4 6 0 1.588354 -0.669100 -0.291584 5 6 0 -0.454137 -1.447734 0.550634 6 6 0 -1.234061 -0.726661 -0.274826 7 1 0 -1.803554 1.208423 -1.071172 8 1 0 -0.320501 2.515225 0.450032 9 1 0 1.304545 1.253134 -1.157219 10 1 0 1.303700 -1.253782 -1.157351 11 1 0 -0.322159 -2.515073 0.450032 12 1 0 -1.804378 -1.207300 -1.071141 13 1 0 0.001900 -1.040528 1.446343 14 1 0 1.996270 -1.258095 0.519419 15 1 0 1.997091 1.256801 0.519566 16 1 0 0.002532 1.040468 1.446370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345219 0.000000 3 C 2.823036 2.342426 0.000000 4 C 3.148624 3.059285 1.337269 0.000000 5 C 2.453610 2.895707 3.059376 2.342514 0.000000 6 C 1.454076 2.453605 3.148697 2.823051 1.345218 7 H 1.091051 2.123941 3.522461 3.954477 3.392102 8 H 2.134341 1.080163 2.758057 3.785980 3.966487 9 H 2.738074 2.458527 1.082791 2.127170 3.647521 10 H 3.337926 3.647376 2.127171 1.082790 2.458622 11 H 3.445264 3.966488 3.786109 2.758201 1.080163 12 H 2.168648 3.392100 3.954589 3.522498 2.123939 13 H 2.759436 2.683662 2.908260 2.382265 1.084473 14 H 3.873630 3.650154 2.129350 1.082144 2.457932 15 H 3.368760 2.457922 1.082145 2.129349 3.650204 16 H 2.142084 1.084474 2.382231 2.908254 2.683661 6 7 8 9 10 6 C 0.000000 7 H 2.168649 0.000000 8 H 3.445262 2.494241 0.000000 9 H 3.338072 3.109611 2.610921 0.000000 10 H 2.738054 3.965464 4.407621 2.506916 0.000000 11 H 2.134338 4.286375 5.030298 4.407812 2.611121 12 H 1.091052 2.415723 4.286379 3.965671 3.109620 13 H 2.142086 3.828228 3.706745 3.706252 2.918799 14 H 3.368721 4.801286 4.428338 3.097720 1.814175 15 H 3.873696 4.120399 2.638124 1.814178 3.097720 16 H 2.759424 3.102930 1.808852 2.918757 3.706209 11 12 13 14 15 11 H 0.000000 12 H 2.494235 0.000000 13 H 1.808849 3.102931 0.000000 14 H 2.638167 4.120362 2.209985 0.000000 15 H 4.428407 4.801385 3.180789 2.514896 0.000000 16 H 3.706749 3.828217 2.080996 3.180821 2.209984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517515 3.5695039 2.3116003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6150665484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.971561882986E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207743 0.001549927 0.000204655 2 6 -0.015789432 0.006511980 0.006754777 3 6 0.017908483 -0.000991183 -0.006985872 4 6 0.017905633 0.000978806 -0.006984282 5 6 -0.015789636 -0.006500357 0.006752615 6 6 -0.001208660 -0.001549797 0.000203835 7 1 0.000023743 -0.000192263 -0.000281762 8 1 -0.001863811 0.000621809 0.000909596 9 1 0.000483388 0.000060247 -0.000094900 10 1 0.000483315 -0.000060656 -0.000094879 11 1 -0.001863849 -0.000620486 0.000909536 12 1 0.000023826 0.000192176 -0.000281786 13 1 -0.000078488 -0.000367241 -0.000242167 14 1 0.000525553 -0.000069657 -0.000263522 15 1 0.000525773 0.000069264 -0.000263642 16 1 -0.000078094 0.000367430 -0.000242204 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908483 RMS 0.005466490 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117746 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56725 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234853 0.728884 -0.274608 2 6 0 -0.469111 1.454430 0.557371 3 6 0 1.606901 0.667139 -0.298541 4 6 0 1.606466 -0.668083 -0.298618 5 6 0 -0.470060 -1.454179 0.557369 6 6 0 -1.235336 -0.728129 -0.274598 7 1 0 -1.803581 1.206202 -1.074411 8 1 0 -0.343841 2.522793 0.461136 9 1 0 1.311106 1.253995 -1.158890 10 1 0 1.310260 -1.254649 -1.159022 11 1 0 -0.345501 -2.522625 0.461134 12 1 0 -1.804404 -1.205079 -1.074380 13 1 0 0.000498 -1.045173 1.444345 14 1 0 2.003582 -1.259041 0.516063 15 1 0 2.004406 1.257742 0.516208 16 1 0 0.001134 1.045115 1.444371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343491 0.000000 3 C 2.842525 2.379546 0.000000 4 C 3.166257 3.089628 1.335223 0.000000 5 C 2.458222 2.908609 3.089715 2.379625 0.000000 6 C 1.457013 2.458219 3.166333 2.842538 1.343490 7 H 1.091315 2.122531 3.538919 3.967772 3.393908 8 H 2.133854 1.079978 2.797491 3.816099 3.980138 9 H 2.745834 2.480907 1.082633 2.126427 3.667738 10 H 3.345772 3.667598 2.126427 1.082632 2.480997 11 H 3.450300 3.980139 3.816225 2.797627 1.079978 12 H 2.168925 3.393907 3.967887 3.538955 2.122529 13 H 2.761913 2.693560 2.924071 2.399843 1.084175 14 H 3.881297 3.671354 2.128639 1.081960 2.481671 15 H 3.376075 2.481666 1.081960 2.128638 3.671402 16 H 2.140691 1.084177 2.399812 2.924064 2.693560 6 7 8 9 10 6 C 0.000000 7 H 2.168926 0.000000 8 H 3.450299 2.494424 0.000000 9 H 3.345917 3.116199 2.640678 0.000000 10 H 2.745813 3.969754 4.430579 2.508645 0.000000 11 H 2.133852 4.288128 5.045418 4.430765 2.640873 12 H 1.091315 2.411281 4.288132 3.969961 3.116208 13 H 2.140693 3.829819 3.716940 3.712236 2.921793 14 H 3.376034 4.806404 4.451481 3.098442 1.812904 15 H 3.881364 4.127165 2.667893 1.812907 3.098442 16 H 2.761903 3.102774 1.808119 2.921751 3.712194 11 12 13 14 15 11 H 0.000000 12 H 2.494420 0.000000 13 H 1.808116 3.102775 0.000000 14 H 2.667930 4.127127 2.218061 0.000000 15 H 4.451546 4.806505 3.190690 2.516783 0.000000 16 H 3.716945 3.829810 2.090287 3.190720 2.218062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243064 3.5138667 2.2844902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2885637350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.942777015892E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001283675 0.001148975 0.000185265 2 6 -0.014528651 0.005840546 0.006197968 3 6 0.016667418 -0.000675217 -0.006453215 4 6 0.016665105 0.000663785 -0.006452004 5 6 -0.014529076 -0.005830058 0.006196216 6 6 -0.001284149 -0.001148631 0.000184527 7 1 -0.000019798 -0.000172635 -0.000224483 8 1 -0.001889959 0.000575499 0.000882406 9 1 0.000597505 0.000047767 -0.000150977 10 1 0.000597445 -0.000048232 -0.000150961 11 1 -0.001890014 -0.000574183 0.000882354 12 1 -0.000019700 0.000172592 -0.000224508 13 1 -0.000197207 -0.000413013 -0.000133090 14 1 0.000655699 -0.000057767 -0.000303149 15 1 0.000655955 0.000057302 -0.000303268 16 1 -0.000196897 0.000413268 -0.000133078 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667418 RMS 0.005050949 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252005 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82855 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236307 0.730047 -0.274381 2 6 0 -0.484826 1.460620 0.564007 3 6 0 1.624990 0.666367 -0.305509 4 6 0 1.624552 -0.667324 -0.305584 5 6 0 -0.485775 -1.460358 0.564003 6 6 0 -1.236791 -0.729292 -0.274372 7 1 0 -1.804091 1.204049 -1.077192 8 1 0 -0.368915 2.530321 0.472573 9 1 0 1.319405 1.254713 -1.161229 10 1 0 1.318558 -1.255373 -1.161361 11 1 0 -0.370575 -2.530136 0.472571 12 1 0 -1.804913 -1.202926 -1.077162 13 1 0 -0.002401 -1.050660 1.443367 14 1 0 2.012837 -1.259854 0.511979 15 1 0 2.013664 1.258548 0.512123 16 1 0 -0.001761 1.050606 1.443394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342146 0.000000 3 C 2.862175 2.416240 0.000000 4 C 3.184044 3.119905 1.333691 0.000000 5 C 2.462531 2.920978 3.119990 2.416312 0.000000 6 C 1.459340 2.462529 3.184121 2.862184 1.342146 7 H 1.091587 2.121279 3.555727 3.981584 3.395666 8 H 2.133377 1.079841 2.838202 3.847645 3.993437 9 H 2.755619 2.504813 1.082493 2.125905 3.688728 10 H 3.354991 3.688592 2.125905 1.082492 2.504899 11 H 3.454884 3.993438 3.847768 2.838332 1.079841 12 H 2.168906 3.395665 3.981701 3.555760 2.121277 13 H 2.764797 2.704170 2.941963 2.419246 1.083875 14 H 3.890374 3.693509 2.128154 1.081789 2.507184 15 H 3.385294 2.507185 1.081789 2.128153 3.693554 16 H 2.139537 1.083876 2.419219 2.941955 2.704171 6 7 8 9 10 6 C 0.000000 7 H 2.168907 0.000000 8 H 3.454883 2.494094 0.000000 9 H 3.355135 3.125037 2.673371 0.000000 10 H 2.755598 3.975774 4.455198 2.510087 0.000000 11 H 2.133376 4.289624 5.060458 4.455381 2.673560 12 H 1.091587 2.406976 4.289628 3.975980 3.125045 13 H 2.139538 3.831843 3.728298 3.721000 2.927704 14 H 3.385251 4.813027 4.476575 3.098955 1.811660 15 H 3.890443 4.135716 2.701047 1.811662 3.098956 16 H 2.764789 3.102466 1.807444 2.927662 3.720959 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 1.807442 3.102467 0.000000 14 H 2.701078 4.135677 2.229894 0.000000 15 H 4.476638 4.813129 3.203775 2.518403 0.000000 16 H 3.728302 3.831836 2.101266 3.203804 2.229898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978602 3.4582045 2.2574176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9553787720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.916123531482E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320642 0.000843207 0.000194420 2 6 -0.013212018 0.005131432 0.005590038 3 6 0.015313183 -0.000462288 -0.005876678 4 6 0.015311359 0.000451862 -0.005875763 5 6 -0.013212556 -0.005122058 0.005588634 6 6 -0.001320821 -0.000842710 0.000193772 7 1 -0.000049054 -0.000153805 -0.000177347 8 1 -0.001846117 0.000512195 0.000827030 9 1 0.000659390 0.000037020 -0.000185450 10 1 0.000659338 -0.000037509 -0.000185440 11 1 -0.001846175 -0.000510923 0.000826988 12 1 -0.000048951 0.000153795 -0.000177375 13 1 -0.000275773 -0.000430837 -0.000050517 14 1 0.000732051 -0.000046978 -0.000320862 15 1 0.000732297 0.000046472 -0.000320970 16 1 -0.000275510 0.000431123 -0.000050480 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313183 RMS 0.004607844 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08985 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237942 0.730971 -0.274125 2 6 0 -0.500363 1.466515 0.570522 3 6 0 1.643068 0.665775 -0.312405 4 6 0 1.642629 -0.666744 -0.312480 5 6 0 -0.501313 -1.466242 0.570517 6 6 0 -1.238426 -0.730215 -0.274116 7 1 0 -1.804987 1.201955 -1.079605 8 1 0 -0.395268 2.537657 0.484132 9 1 0 1.329108 1.255311 -1.164112 10 1 0 1.328260 -1.255978 -1.164244 11 1 0 -0.396930 -2.537453 0.484129 12 1 0 -1.805807 -1.200833 -1.079575 13 1 0 -0.006544 -1.056788 1.443261 14 1 0 2.023741 -1.260550 0.507324 15 1 0 2.024571 1.259237 0.507467 16 1 0 -0.005900 1.056738 1.443289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341073 0.000000 3 C 2.882002 2.452559 0.000000 4 C 3.201994 3.150064 1.332520 0.000000 5 C 2.466533 2.932757 3.150146 2.452624 0.000000 6 C 1.461186 2.466531 3.202072 2.882009 1.341072 7 H 1.091863 2.120131 3.572838 3.995820 3.397314 8 H 2.132877 1.079747 2.879797 3.880180 4.006234 9 H 2.767084 2.529926 1.082371 2.125528 3.710286 10 H 3.365363 3.710154 2.125528 1.082371 2.530008 11 H 3.459024 4.006236 3.880301 2.879919 1.079747 12 H 2.168660 3.397315 3.995938 3.572870 2.120130 13 H 2.768002 2.715251 2.961555 2.440191 1.083574 14 H 3.900691 3.716447 2.127816 1.081633 2.534206 15 H 3.396166 2.534213 1.081634 2.127815 3.716491 16 H 2.138589 1.083575 2.440167 2.961547 2.715252 6 7 8 9 10 6 C 0.000000 7 H 2.168660 0.000000 8 H 3.459023 2.493327 0.000000 9 H 3.365507 3.135688 2.708245 0.000000 10 H 2.767062 3.983195 4.481000 2.511289 0.000000 11 H 2.132876 4.290812 5.075110 4.481179 2.708430 12 H 1.091864 2.402788 4.290816 3.983401 3.135696 13 H 2.138591 3.834211 3.740464 3.732045 2.936062 14 H 3.396121 4.820937 4.503168 3.099318 1.810484 15 H 3.900762 4.145793 2.736882 1.810486 3.099318 16 H 2.767996 3.102064 1.806852 2.936021 3.732006 11 12 13 14 15 11 H 0.000000 12 H 2.493324 0.000000 13 H 1.806850 3.102064 0.000000 14 H 2.736908 4.145751 2.244895 0.000000 15 H 4.503229 4.821042 3.219489 2.519788 0.000000 16 H 3.740468 3.834206 2.113525 3.219518 2.244902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726165 3.4027253 2.2304819 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6187387947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.891733471105E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001338793 0.000614886 0.000216821 2 6 -0.011907843 0.004436913 0.004980455 3 6 0.013940032 -0.000318179 -0.005295344 4 6 0.013938628 0.000308753 -0.005294659 5 6 -0.011908422 -0.004428592 0.004979344 6 6 -0.001338786 -0.000614277 0.000216261 7 1 -0.000066793 -0.000136051 -0.000140284 8 1 -0.001749664 0.000440906 0.000754328 9 1 0.000681126 0.000028083 -0.000202734 10 1 0.000681083 -0.000028571 -0.000202727 11 1 -0.001749714 -0.000439711 0.000754292 12 1 -0.000066690 0.000136064 -0.000140313 13 1 -0.000323970 -0.000426270 0.000009536 14 1 0.000766665 -0.000037377 -0.000322233 15 1 0.000766882 0.000036856 -0.000322324 16 1 -0.000323739 0.000426567 0.000009582 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940032 RMS 0.004164644 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442603 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35117 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239774 0.731705 -0.273818 2 6 0 -0.515749 1.472097 0.576909 3 6 0 1.661165 0.665313 -0.319234 4 6 0 1.660723 -0.666294 -0.319307 5 6 0 -0.516699 -1.471814 0.576903 6 6 0 -1.240258 -0.730949 -0.273810 7 1 0 -1.806188 1.199916 -1.081733 8 1 0 -0.422470 2.544675 0.495635 9 1 0 1.339948 1.255808 -1.167428 10 1 0 1.339100 -1.256483 -1.167560 11 1 0 -0.424133 -2.544453 0.495632 12 1 0 -1.807006 -1.198793 -1.081703 13 1 0 -0.011760 -1.063365 1.443908 14 1 0 2.036068 -1.261141 0.502218 15 1 0 2.036902 1.259820 0.502359 16 1 0 -0.011113 1.063320 1.443937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340198 0.000000 3 C 2.902054 2.488559 0.000000 4 C 3.220148 3.180087 1.331606 0.000000 5 C 2.470234 2.943911 3.180167 2.488619 0.000000 6 C 1.462655 2.470233 3.220227 2.902058 1.340197 7 H 1.092141 2.119058 3.590228 4.010424 3.398822 8 H 2.132347 1.079690 2.921909 3.913330 4.018416 9 H 2.779962 2.555995 1.082266 2.125248 3.732258 10 H 3.376723 3.732129 2.125248 1.082265 2.556073 11 H 3.462736 4.018417 3.913447 2.922026 1.079689 12 H 2.168238 3.398823 4.010543 3.590258 2.119057 13 H 2.771440 2.726584 2.982561 2.462477 1.083278 14 H 3.912136 3.740046 2.127571 1.081495 2.562535 15 H 3.408513 2.562547 1.081495 2.127571 3.740088 16 H 2.137816 1.083279 2.462457 2.982554 2.726585 6 7 8 9 10 6 C 0.000000 7 H 2.168238 0.000000 8 H 3.462736 2.492216 0.000000 9 H 3.376866 3.147799 2.744646 0.000000 10 H 2.779939 3.991754 4.507566 2.512291 0.000000 11 H 2.132346 4.291673 5.089129 4.507742 2.744826 12 H 1.092141 2.398710 4.291677 3.991959 3.147806 13 H 2.137817 3.836831 3.753113 3.744964 2.946504 14 H 3.408465 4.829972 4.530860 3.099570 1.809405 15 H 3.912208 4.157195 2.774781 1.809406 3.099570 16 H 2.771435 3.101606 1.806351 2.946464 3.744927 11 12 13 14 15 11 H 0.000000 12 H 2.492213 0.000000 13 H 1.806350 3.101606 0.000000 14 H 2.774801 4.157152 2.262630 0.000000 15 H 4.530919 4.830078 3.237394 2.520961 0.000000 16 H 3.753118 3.836827 2.126685 3.237423 2.262642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486921 3.3475338 2.2037319 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2807711272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.869628606288E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-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 -0.001349465 0.000446797 0.000243055 2 6 -0.010652249 0.003782724 0.004395230 3 6 0.012600473 -0.000219599 -0.004731115 4 6 0.012599416 0.000211133 -0.004730612 5 6 -0.010652818 -0.003775377 0.004394359 6 6 -0.001349348 -0.000446106 0.000242582 7 1 -0.000075839 -0.000119347 -0.000111927 8 1 -0.001616473 0.000368344 0.000672652 9 1 0.000674171 0.000020851 -0.000207164 10 1 0.000674137 -0.000021322 -0.000207160 11 1 -0.001616509 -0.000367248 0.000672620 12 1 -0.000075739 0.000119375 -0.000111957 13 1 -0.000350837 -0.000404922 0.000052119 14 1 0.000770766 -0.000029019 -0.000312388 15 1 0.000770946 0.000028499 -0.000312459 16 1 -0.000350630 0.000405217 0.000052165 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600473 RMS 0.003736368 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327288 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61249 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241834 0.732291 -0.273446 2 6 0 -0.531004 1.477354 0.583168 3 6 0 1.679313 0.664945 -0.325996 4 6 0 1.678871 -0.665938 -0.326069 5 6 0 -0.531955 -1.477059 0.583160 6 6 0 -1.242318 -0.731533 -0.273439 7 1 0 -1.807625 1.197934 -1.083649 8 1 0 -0.450114 2.551280 0.506940 9 1 0 1.351720 1.256221 -1.171087 10 1 0 1.350871 -1.256904 -1.171219 11 1 0 -0.451777 -2.551039 0.506936 12 1 0 -1.808442 -1.196811 -1.083620 13 1 0 -0.017952 -1.070214 1.445222 14 1 0 2.049653 -1.261635 0.496750 15 1 0 2.050490 1.260304 0.496890 16 1 0 -0.017302 1.070174 1.445252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339473 0.000000 3 C 2.922396 2.524300 0.000000 4 C 3.238569 3.209977 1.330882 0.000000 5 C 2.473647 2.954413 3.210055 2.524355 0.000000 6 C 1.463824 2.473646 3.238648 2.922399 1.339473 7 H 1.092416 2.118046 3.607888 4.025370 3.400174 8 H 2.131793 1.079662 2.964204 3.946767 4.029891 9 H 2.794063 2.582821 1.082176 2.125036 3.754522 10 H 3.388954 3.754396 2.125036 1.082175 2.582896 11 H 3.466041 4.029893 3.946881 2.964315 1.079662 12 H 2.167685 3.400175 4.025489 3.607916 2.118045 13 H 2.775019 2.737967 3.004779 2.485984 1.082992 14 H 3.924644 3.764215 2.127386 1.081372 2.592021 15 H 3.422223 2.592038 1.081372 2.127386 3.764256 16 H 2.137187 1.082993 2.485967 3.004773 2.737968 6 7 8 9 10 6 C 0.000000 7 H 2.167685 0.000000 8 H 3.466041 2.490854 0.000000 9 H 3.389096 3.161093 2.782006 0.000000 10 H 2.794039 4.001250 4.534537 2.513124 0.000000 11 H 2.131793 4.292212 5.102319 4.534710 2.782181 12 H 1.092416 2.394745 4.292216 4.001455 3.161099 13 H 2.137188 3.839612 3.765947 3.759438 2.958766 14 H 3.422173 4.840014 4.559304 3.099740 1.808436 15 H 3.924717 4.169777 2.814203 1.808437 3.099740 16 H 2.775015 3.101116 1.805943 2.958727 3.759402 11 12 13 14 15 11 H 0.000000 12 H 2.490851 0.000000 13 H 1.805942 3.101116 0.000000 14 H 2.814217 4.169732 2.282812 0.000000 15 H 4.559361 4.840122 3.257161 2.521939 0.000000 16 H 3.765951 3.839609 2.140388 3.257190 2.282827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261595 3.2926694 2.1771869 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9428572346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.849760838773E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001357923 0.000324370 0.000267592 2 6 -0.009463924 0.003179759 0.003847221 3 6 0.011323161 -0.000151406 -0.004195870 4 6 0.011322383 0.000143840 -0.004195509 5 6 -0.009464449 -0.003173303 0.003846544 6 6 -0.001357748 -0.000323618 0.000267199 7 1 -0.000078747 -0.000103572 -0.000090609 8 1 -0.001460198 0.000299165 0.000588083 9 1 0.000647814 0.000015150 -0.000202445 10 1 0.000647789 -0.000015595 -0.000202444 11 1 -0.001460217 -0.000298182 0.000588053 12 1 -0.000078653 0.000103609 -0.000090639 13 1 -0.000363195 -0.000371713 0.000081792 14 1 0.000753387 -0.000021928 -0.000295373 15 1 0.000753532 0.000021424 -0.000295427 16 1 -0.000363012 0.000371999 0.000081832 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323161 RMS 0.003331017 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321296 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87381 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244164 0.732757 -0.272998 2 6 0 -0.546140 1.482267 0.589299 3 6 0 1.697551 0.664648 -0.332696 4 6 0 1.697107 -0.665653 -0.332769 5 6 0 -0.547092 -1.481963 0.589290 6 6 0 -1.244647 -0.731999 -0.272991 7 1 0 -1.809250 1.196018 -1.085420 8 1 0 -0.477817 2.557395 0.517923 9 1 0 1.364268 1.256563 -1.175012 10 1 0 1.363418 -1.257255 -1.175144 11 1 0 -0.479481 -2.557136 0.517918 12 1 0 -1.810065 -1.194893 -1.085391 13 1 0 -0.025076 -1.077165 1.447148 14 1 0 2.064376 -1.262039 0.490987 15 1 0 2.065215 1.260698 0.491126 16 1 0 -0.024422 1.077130 1.447178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338865 0.000000 3 C 2.943109 2.559829 0.000000 4 C 3.257330 3.239742 1.330301 0.000000 5 C 2.476779 2.964230 3.239817 2.559879 0.000000 6 C 1.464756 2.476778 3.257410 2.943110 1.338865 7 H 1.092686 2.117090 3.625824 4.040649 3.401364 8 H 2.131231 1.079658 3.006371 3.980202 4.040582 9 H 2.809256 2.610248 1.082099 2.124870 3.776980 10 H 3.401985 3.776857 2.124870 1.082098 2.610320 11 H 3.468960 4.040583 3.980314 3.006478 1.079658 12 H 2.167041 3.401365 4.040769 3.625851 2.117090 13 H 2.778650 2.749201 3.028069 2.510649 1.082719 14 H 3.938187 3.788888 2.127237 1.081266 2.622555 15 H 3.437237 2.622576 1.081266 2.127236 3.788927 16 H 2.136672 1.082720 2.510635 3.028063 2.749202 6 7 8 9 10 6 C 0.000000 7 H 2.167041 0.000000 8 H 3.468960 2.489331 0.000000 9 H 3.402126 3.175359 2.819835 0.000000 10 H 2.809231 4.011536 4.561598 2.513818 0.000000 11 H 2.131230 4.292452 5.114531 4.561767 2.820005 12 H 1.092686 2.390911 4.292455 4.011740 3.175365 13 H 2.136673 3.842465 3.778685 3.775220 2.972669 14 H 3.437185 4.850987 4.588196 3.099848 1.807583 15 H 3.938262 4.183439 2.854672 1.807584 3.099848 16 H 2.778647 3.100613 1.805621 2.972632 3.775186 11 12 13 14 15 11 H 0.000000 12 H 2.489329 0.000000 13 H 1.805620 3.100613 0.000000 14 H 2.854682 4.183392 2.305261 0.000000 15 H 4.588251 4.851096 3.278551 2.522737 0.000000 16 H 3.778689 3.842463 2.154295 3.278580 2.305280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050740 3.2381342 2.1508508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6059068568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.832036900169E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001365758 0.000235738 0.000287088 2 6 -0.008352182 0.002631545 0.003342319 3 6 0.010123043 -0.000103805 -0.003695737 4 6 0.010122484 0.000097076 -0.003695488 5 6 -0.008352635 -0.002625900 0.003341796 6 6 -0.001365558 -0.000234941 0.000286766 7 1 -0.000077538 -0.000088634 -0.000074653 8 1 -0.001292132 0.000236355 0.000504956 9 1 0.000609055 0.000010761 -0.000191498 10 1 0.000609039 -0.000011174 -0.000191500 11 1 -0.001292136 -0.000235489 0.000504929 12 1 -0.000077452 0.000088674 -0.000074681 13 1 -0.000365587 -0.000330726 0.000101986 14 1 0.000721336 -0.000016096 -0.000274131 15 1 0.000721448 0.000015615 -0.000274170 16 1 -0.000365427 0.000331000 0.000102020 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123043 RMS 0.002952680 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002373262 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13514 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246813 0.733130 -0.272466 2 6 0 -0.561161 1.486815 0.595302 3 6 0 1.715914 0.664406 -0.339336 4 6 0 1.715469 -0.665424 -0.339408 5 6 0 -0.562114 -1.486501 0.595292 6 6 0 -1.247296 -0.732370 -0.272460 7 1 0 -1.811025 1.194182 -1.087100 8 1 0 -0.505221 2.562964 0.528484 9 1 0 1.377471 1.256848 -1.179136 10 1 0 1.376621 -1.257549 -1.179268 11 1 0 -0.506886 -2.562686 0.528479 12 1 0 -1.811838 -1.193056 -1.087072 13 1 0 -0.033125 -1.084050 1.449653 14 1 0 2.080151 -1.262361 0.484978 15 1 0 2.080993 1.261009 0.485116 16 1 0 -0.032468 1.084020 1.449684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338350 0.000000 3 C 2.964278 2.595183 0.000000 4 C 3.276514 3.269382 1.329830 0.000000 5 C 2.479633 2.973316 3.269455 2.595229 0.000000 6 C 1.465500 2.479632 3.276594 2.964277 1.338350 7 H 1.092946 2.116193 3.644052 4.056271 3.402393 8 H 2.130674 1.079671 3.048126 4.013376 4.050415 9 H 2.825455 2.638145 1.082033 2.124739 3.799546 10 H 3.415772 3.799425 2.124739 1.082033 2.638215 11 H 3.471514 4.050417 4.013485 3.048228 1.079671 12 H 2.166340 3.402394 4.056391 3.644077 2.116192 13 H 2.782242 2.760087 3.052329 2.536448 1.082464 14 H 3.952770 3.814010 2.127109 1.081175 2.654048 15 H 3.453531 2.654073 1.081175 2.127108 3.814048 16 H 2.136249 1.082464 2.536436 3.052325 2.760088 6 7 8 9 10 6 C 0.000000 7 H 2.166340 0.000000 8 H 3.471514 2.487730 0.000000 9 H 3.415911 3.190440 2.857697 0.000000 10 H 2.825430 4.022507 4.588471 2.514397 0.000000 11 H 2.130674 4.292427 5.125651 4.588637 2.857863 12 H 1.092947 2.387238 4.292430 4.022710 3.190444 13 H 2.136249 3.845306 3.791060 3.792112 2.988095 14 H 3.453477 4.862847 4.617267 3.099911 1.806846 15 H 3.952845 4.198110 2.895767 1.806847 3.099911 16 H 2.782240 3.100108 1.805375 2.988058 3.792079 11 12 13 14 15 11 H 0.000000 12 H 2.487728 0.000000 13 H 1.805374 3.100109 0.000000 14 H 2.895773 4.198062 2.329878 0.000000 15 H 4.617320 4.862956 3.301383 2.523370 0.000000 16 H 3.791063 3.845304 2.168070 3.301412 2.329900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854899 3.1839127 2.1247225 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2705623096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.816334142236E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001372081 0.000171728 0.000299567 2 6 -0.007321406 0.002138309 0.002882706 3 6 0.009007106 -0.000070414 -0.003233519 4 6 0.009006715 0.000064451 -0.003233355 5 6 -0.007321770 -0.002133396 0.002882304 6 6 -0.001371878 -0.000170899 0.000299306 7 1 -0.000073878 -0.000074495 -0.000062572 8 1 -0.001121461 0.000181611 0.000426353 9 1 0.000562990 0.000007450 -0.000176556 10 1 0.000562980 -0.000007827 -0.000176559 11 1 -0.001121451 -0.000180865 0.000426327 12 1 -0.000073800 0.000074536 -0.000062598 13 1 -0.000360739 -0.000285314 0.000115017 14 1 0.000679596 -0.000011447 -0.000250719 15 1 0.000679679 0.000010995 -0.000250746 16 1 -0.000360602 0.000285576 0.000115043 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007106 RMS 0.002603258 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441761 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39646 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249835 0.733427 -0.271848 2 6 0 -0.576062 1.490969 0.601176 3 6 0 1.734436 0.664207 -0.345912 4 6 0 1.733990 -0.665237 -0.345984 5 6 0 -0.577015 -1.490645 0.601166 6 6 0 -1.250317 -0.732665 -0.271842 7 1 0 -1.812930 1.192447 -1.088731 8 1 0 -0.531994 2.567945 0.538543 9 1 0 1.391237 1.257086 -1.183399 10 1 0 1.390387 -1.257796 -1.183531 11 1 0 -0.533658 -2.567650 0.538538 12 1 0 -1.813741 -1.191321 -1.088704 13 1 0 -0.042107 -1.090700 1.452714 14 1 0 2.096916 -1.262609 0.478761 15 1 0 2.097760 1.261246 0.478898 16 1 0 -0.041447 1.090677 1.452746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337913 0.000000 3 C 2.985992 2.630382 0.000000 4 C 3.296206 3.298891 1.329444 0.000000 5 C 2.482204 2.981614 3.298962 2.630425 0.000000 6 C 1.466093 2.482203 3.296284 2.985990 1.337913 7 H 1.093194 2.115360 3.662598 4.072261 3.403266 8 H 2.130138 1.079695 3.089204 4.046052 4.059323 9 H 2.842605 2.666397 1.081977 2.124634 3.822135 10 H 3.430293 3.822017 2.124634 1.081977 2.666465 11 H 3.473722 4.059324 4.046159 3.089302 1.079695 12 H 2.165617 3.403267 4.072380 3.662621 2.115359 13 H 2.785706 2.770422 3.077477 2.563368 1.082228 14 H 3.968415 3.839530 2.126993 1.081098 2.686428 15 H 3.471110 2.686456 1.081098 2.126993 3.839567 16 H 2.135896 1.082228 2.563359 3.077473 2.770423 6 7 8 9 10 6 C 0.000000 7 H 2.165617 0.000000 8 H 3.473722 2.486125 0.000000 9 H 3.430431 3.206216 2.895212 0.000000 10 H 2.842580 4.034094 4.614909 2.514882 0.000000 11 H 2.130137 4.292187 5.135596 4.615073 2.895374 12 H 1.093194 2.383768 4.292189 4.034296 3.206220 13 H 2.135897 3.848054 3.802812 3.809943 3.004955 14 H 3.471055 4.875575 4.646277 3.099939 1.806218 15 H 3.968490 4.213750 2.937111 1.806218 3.099939 16 H 2.785705 3.099615 1.805194 3.004919 3.809912 11 12 13 14 15 11 H 0.000000 12 H 2.486123 0.000000 13 H 1.805193 3.099615 0.000000 14 H 2.937112 4.213700 2.356599 0.000000 15 H 4.646328 4.875684 3.325508 2.523856 0.000000 16 H 3.802816 3.848052 2.181377 3.325538 2.356624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674681 3.1299870 2.0988020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9373437649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.802511078166E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001374535 0.000125438 0.000303978 2 6 -0.006373449 0.001699339 0.002468570 3 6 0.007977693 -0.000046972 -0.002810113 4 6 0.007977434 0.000041711 -0.002810015 5 6 -0.006373720 -0.001695088 0.002468264 6 6 -0.001374337 -0.000124588 0.000303767 7 1 -0.000069116 -0.000061204 -0.000053097 8 1 -0.000955504 0.000135588 0.000354463 9 1 0.000513273 0.000004986 -0.000159304 10 1 0.000513267 -0.000005327 -0.000159309 11 1 -0.000955483 -0.000134954 0.000354440 12 1 -0.000069048 0.000061243 -0.000053121 13 1 -0.000350154 -0.000238258 0.000122289 14 1 0.000631829 -0.000007855 -0.000226551 15 1 0.000631890 0.000007436 -0.000226569 16 1 -0.000350041 0.000238504 0.000122308 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977693 RMS 0.002283412 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002497156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65778 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253288 0.733664 -0.271142 2 6 0 -0.590827 1.494695 0.606918 3 6 0 1.753145 0.664042 -0.352422 4 6 0 1.752699 -0.665084 -0.352493 5 6 0 -0.591781 -1.494361 0.606907 6 6 0 -1.253770 -0.732900 -0.271137 7 1 0 -1.814964 1.190841 -1.090341 8 1 0 -0.557836 2.572310 0.548045 9 1 0 1.405488 1.257286 -1.187747 10 1 0 1.404638 -1.258006 -1.187880 11 1 0 -0.559500 -2.571997 0.548039 12 1 0 -1.815774 -1.189713 -1.090315 13 1 0 -0.052026 -1.096948 1.456308 14 1 0 2.114620 -1.262792 0.472367 15 1 0 2.115465 1.261418 0.472504 16 1 0 -0.051362 1.096932 1.456340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337540 0.000000 3 C 3.008337 2.665431 0.000000 4 C 3.316485 3.328248 1.329127 0.000000 5 C 2.484483 2.989056 3.328317 2.665471 0.000000 6 C 1.466564 2.484483 3.316564 3.008335 1.337540 7 H 1.093425 2.114599 3.681500 4.088655 3.403988 8 H 2.129634 1.079726 3.129370 4.078022 4.067238 9 H 2.860670 2.694895 1.081930 2.124550 3.844662 10 H 3.445537 3.844547 2.124550 1.081930 2.694960 11 H 3.475600 4.067239 4.078126 3.129464 1.079726 12 H 2.164905 3.403989 4.088774 3.681523 2.114599 13 H 2.788953 2.779997 3.103422 2.591390 1.082014 14 H 3.985154 3.865396 2.126883 1.081035 2.719620 15 H 3.489990 2.719651 1.081035 2.126883 3.865432 16 H 2.135600 1.082014 2.591382 3.103421 2.779998 6 7 8 9 10 6 C 0.000000 7 H 2.164905 0.000000 8 H 3.475600 2.484580 0.000000 9 H 3.445674 3.222610 2.932047 0.000000 10 H 2.860645 4.046257 4.640695 2.515292 0.000000 11 H 2.129634 4.291787 5.144308 4.640856 2.932205 12 H 1.093425 2.380554 4.291789 4.046458 3.222613 13 H 2.135600 3.850630 3.813691 3.828550 3.023167 14 H 3.489934 4.889172 4.675014 3.099943 1.805690 15 H 3.985229 4.230336 2.978369 1.805691 3.099943 16 H 2.788951 3.099145 1.805064 3.023131 3.828520 11 12 13 14 15 11 H 0.000000 12 H 2.484579 0.000000 13 H 1.805063 3.099145 0.000000 14 H 2.978366 4.230285 2.385372 0.000000 15 H 4.675064 4.889282 3.350788 2.524211 0.000000 16 H 3.813694 3.850629 2.193880 3.350818 2.385399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510772 3.0763489 2.0730944 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6067471158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.790414847887E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001370045 0.000091810 0.000300065 2 6 -0.005508860 0.001313955 0.002098933 3 6 0.007034483 -0.000030574 -0.002425348 4 6 0.007034310 0.000025948 -0.002425293 5 6 -0.005509033 -0.001310297 0.002098699 6 6 -0.001369863 -0.000090951 0.000299895 7 1 -0.000064317 -0.000048884 -0.000045200 8 1 -0.000799935 0.000098160 0.000290751 9 1 0.000462517 0.000003170 -0.000141007 10 1 0.000462518 -0.000003475 -0.000141013 11 1 -0.000799907 -0.000097633 0.000290730 12 1 -0.000064258 0.000048921 -0.000045222 13 1 -0.000334654 -0.000191905 0.000124607 14 1 0.000580783 -0.000005160 -0.000202603 15 1 0.000580825 0.000004777 -0.000202614 16 1 -0.000334565 0.000192137 0.000124621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034483 RMS 0.001993063 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91910 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257229 0.733852 -0.270353 2 6 0 -0.605433 1.497956 0.612522 3 6 0 1.772062 0.663904 -0.358855 4 6 0 1.771616 -0.664959 -0.358926 5 6 0 -0.606388 -1.497612 0.612510 6 6 0 -1.257711 -0.733086 -0.270348 7 1 0 -1.817151 1.189393 -1.091941 8 1 0 -0.582494 2.576041 0.556963 9 1 0 1.420156 1.257456 -1.192128 10 1 0 1.419306 -1.258185 -1.192261 11 1 0 -0.584158 -2.575712 0.556956 12 1 0 -1.817958 -1.188264 -1.091914 13 1 0 -0.062860 -1.102630 1.460396 14 1 0 2.133218 -1.262920 0.465825 15 1 0 2.134064 1.261534 0.465961 16 1 0 -0.062194 1.102621 1.460428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 3.031391 2.700315 0.000000 4 C 3.337428 3.357421 1.328864 0.000000 5 C 2.486458 2.995568 3.357488 2.700352 0.000000 6 C 1.466938 2.486457 3.337505 3.031387 1.337221 7 H 1.093634 2.113921 3.700811 4.105506 3.404569 8 H 2.129173 1.079760 3.168426 4.109108 4.074102 9 H 2.879622 2.723529 1.081890 2.124484 3.867040 10 H 3.461498 3.866927 2.124484 1.081890 2.723593 11 H 3.477166 4.074103 4.109209 3.168515 1.079760 12 H 2.164234 3.404570 4.105625 3.700833 2.113921 13 H 2.791895 2.788606 3.130056 2.620456 1.081825 14 H 4.003023 3.891551 2.126778 1.080984 2.753550 15 H 3.510196 2.753583 1.080984 2.126777 3.891585 16 H 2.135347 1.081825 2.620450 3.130056 2.788607 6 7 8 9 10 6 C 0.000000 7 H 2.164234 0.000000 8 H 3.477166 2.483154 0.000000 9 H 3.461633 3.239572 2.967927 0.000000 10 H 2.879596 4.058985 4.665648 2.515641 0.000000 11 H 2.129173 4.291287 5.151754 4.665806 2.968081 12 H 1.093634 2.377657 4.291289 4.059184 3.239574 13 H 2.135347 3.852963 3.823458 3.847756 3.042630 14 H 3.510139 4.903661 4.703299 3.099929 1.805254 15 H 4.003098 4.247866 3.019254 1.805254 3.099929 16 H 2.791893 3.098708 1.804973 3.042596 3.847728 11 12 13 14 15 11 H 0.000000 12 H 2.483153 0.000000 13 H 1.804973 3.098708 0.000000 14 H 3.019249 4.247814 2.416117 0.000000 15 H 4.703346 4.903771 3.377076 2.524454 0.000000 16 H 3.823460 3.852962 2.205251 3.377108 2.416147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363891 3.0230092 2.0476116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2792986328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.779886967761E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355505 0.000067181 0.000288358 2 6 -0.004727417 0.000981759 0.001772035 3 6 0.006175624 -0.000019186 -0.002078430 4 6 0.006175520 0.000015135 -0.002078409 5 6 -0.004727495 -0.000978629 0.001771854 6 6 -0.001355347 -0.000066324 0.000288225 7 1 -0.000060263 -0.000037718 -0.000038107 8 1 -0.000658868 0.000068642 0.000235981 9 1 0.000412563 0.000001833 -0.000122596 10 1 0.000412567 -0.000002103 -0.000122604 11 1 -0.000658834 -0.000068210 0.000235961 12 1 -0.000060214 0.000037753 -0.000038125 13 1 -0.000314796 -0.000148266 0.000122491 14 1 0.000528583 -0.000003194 -0.000179565 15 1 0.000528611 0.000002845 -0.000179570 16 1 -0.000314730 0.000148482 0.000122501 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175624 RMS 0.001731641 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002509002 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18041 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261708 0.734001 -0.269488 2 6 0 -0.619849 1.500718 0.617977 3 6 0 1.791200 0.663789 -0.365196 4 6 0 1.790753 -0.664856 -0.365267 5 6 0 -0.620804 -1.500364 0.617964 6 6 0 -1.262189 -0.733232 -0.269483 7 1 0 -1.819541 1.188132 -1.093518 8 1 0 -0.605774 2.579134 0.565301 9 1 0 1.435178 1.257601 -1.196489 10 1 0 1.434328 -1.258340 -1.196622 11 1 0 -0.607437 -2.578789 0.565293 12 1 0 -1.820347 -1.187002 -1.093493 13 1 0 -0.074550 -1.107595 1.464916 14 1 0 2.152669 -1.263001 0.459162 15 1 0 2.153515 1.261602 0.459298 16 1 0 -0.073882 1.107595 1.464949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336948 0.000000 3 C 3.055214 2.735002 0.000000 4 C 3.359091 3.386367 1.328645 0.000000 5 C 2.488115 3.001082 3.386432 2.735037 0.000000 6 C 1.467233 2.488115 3.359168 3.055209 1.336948 7 H 1.093818 2.113335 3.720596 4.122880 3.405019 8 H 2.128764 1.079793 3.206221 4.139175 4.079866 9 H 2.899428 2.752187 1.081856 2.124431 3.889174 10 H 3.478162 3.889064 2.124431 1.081856 2.752248 11 H 3.478435 4.079866 4.139273 3.206306 1.079793 12 H 2.163634 3.405019 4.122997 3.720617 2.113335 13 H 2.794454 2.796061 3.157235 2.650461 1.081660 14 H 4.022053 3.917936 2.126674 1.080946 2.788137 15 H 3.531747 2.788173 1.080945 2.126674 3.917969 16 H 2.135128 1.081660 2.650457 3.157236 2.796061 6 7 8 9 10 6 C 0.000000 7 H 2.163634 0.000000 8 H 3.478435 2.481894 0.000000 9 H 3.478296 3.257088 3.002638 0.000000 10 H 2.899402 4.072287 4.689626 2.515941 0.000000 11 H 2.128764 4.290751 5.157923 4.689781 3.002789 12 H 1.093818 2.375134 4.290753 4.072485 3.257090 13 H 2.135128 3.854989 3.831903 3.867365 3.063205 14 H 3.531689 4.919077 4.730990 3.099904 1.804898 15 H 4.022128 4.266358 3.059543 1.804898 3.099904 16 H 2.794453 3.098316 1.804911 3.063171 3.867338 11 12 13 14 15 11 H 0.000000 12 H 2.481893 0.000000 13 H 1.804910 3.098316 0.000000 14 H 3.059534 4.266305 2.448713 0.000000 15 H 4.731035 4.919186 3.404209 2.524603 0.000000 16 H 3.831904 3.854988 2.215190 3.404241 2.448744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234692 2.9700035 2.0223712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9555668449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.770768169728E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001328436 0.000048976 0.000270225 2 6 -0.004028171 0.000702383 0.001485432 3 6 0.005398416 -0.000011339 -0.001768176 4 6 0.005398361 0.000007804 -0.001768180 5 6 -0.004028169 -0.000699722 0.001485295 6 6 -0.001328291 -0.000048131 0.000270116 7 1 -0.000057413 -0.000027900 -0.000031333 8 1 -0.000534912 0.000046008 0.000190230 9 1 0.000364663 0.000000840 -0.000104739 10 1 0.000364670 -0.000001078 -0.000104747 11 1 -0.000534877 -0.000045659 0.000190214 12 1 -0.000057373 0.000027934 -0.000031348 13 1 -0.000291165 -0.000109004 0.000116433 14 1 0.000476900 -0.000001789 -0.000157931 15 1 0.000476917 0.000001474 -0.000157932 16 1 -0.000291121 0.000109202 0.000116441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398416 RMS 0.001498179 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002464397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44172 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266764 0.734118 -0.268556 2 6 0 -0.634041 1.502957 0.623270 3 6 0 1.810558 0.663691 -0.371428 4 6 0 1.810111 -0.664771 -0.371499 5 6 0 -0.634995 -1.502594 0.623257 6 6 0 -1.267245 -0.733345 -0.268552 7 1 0 -1.822214 1.187083 -1.095042 8 1 0 -0.627555 2.581596 0.573092 9 1 0 1.450486 1.257726 -1.200778 10 1 0 1.449637 -1.258475 -1.200912 11 1 0 -0.629218 -2.581237 0.573084 12 1 0 -1.823018 -1.185951 -1.095017 13 1 0 -0.086989 -1.111724 1.469777 14 1 0 2.172932 -1.263043 0.452403 15 1 0 2.173779 1.261630 0.452539 16 1 0 -0.086319 1.111732 1.469810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336715 0.000000 3 C 3.079847 2.769450 0.000000 4 C 3.381516 3.415039 1.328462 0.000000 5 C 2.489447 3.005552 3.415102 2.769483 0.000000 6 C 1.467464 2.489447 3.381592 3.079841 1.336715 7 H 1.093974 2.112848 3.740934 4.140853 3.405349 8 H 2.128411 1.079825 3.242664 4.168137 4.084505 9 H 2.920044 2.780745 1.081828 2.124389 3.910973 10 H 3.495504 3.910864 2.124389 1.081828 2.780806 11 H 3.479426 4.084506 4.168233 3.242747 1.079825 12 H 2.163127 3.405349 4.140970 3.740954 2.112848 13 H 2.796570 2.802213 3.184779 2.681241 1.081520 14 H 4.042269 3.944496 2.126574 1.080917 2.823301 15 H 3.554657 2.823338 1.080917 2.126573 3.944527 16 H 2.134938 1.081520 2.681239 3.184781 2.802214 6 7 8 9 10 6 C 0.000000 7 H 2.163127 0.000000 8 H 3.479426 2.480836 0.000000 9 H 3.495637 3.275170 3.036034 0.000000 10 H 2.920018 4.086192 4.712532 2.516201 0.000000 11 H 2.128411 4.290235 5.162834 4.712685 3.036182 12 H 1.093974 2.373034 4.290236 4.086389 3.275171 13 H 2.134938 3.856658 3.838863 3.887157 3.084693 14 H 3.554598 4.935472 4.757998 3.099873 1.804612 15 H 4.042344 4.285851 3.099083 1.804612 3.099873 16 H 2.796569 3.097978 1.804865 3.084660 3.887132 11 12 13 14 15 11 H 0.000000 12 H 2.480835 0.000000 13 H 1.804865 3.097978 0.000000 14 H 3.099071 4.285798 2.482980 0.000000 15 H 4.758041 4.935582 3.432005 2.524674 0.000000 16 H 3.838865 3.856657 2.223456 3.432039 2.483013 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123619 2.9173936 1.9973933 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6361314176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.762902689575E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001287483 0.000035403 0.000247739 2 6 -0.003409264 0.000474996 0.001236077 3 6 0.004699580 -0.000005965 -0.001493102 4 6 0.004699555 0.000002892 -0.001493119 5 6 -0.003409197 -0.000472745 0.001235973 6 6 -0.001287356 -0.000034583 0.000247653 7 1 -0.000055902 -0.000019596 -0.000024680 8 1 -0.000429199 0.000029108 0.000152921 9 1 0.000319614 0.000000084 -0.000087863 10 1 0.000319621 -0.000000293 -0.000087871 11 1 -0.000429163 -0.000028828 0.000152908 12 1 -0.000055870 0.000019628 -0.000024692 13 1 -0.000264542 -0.000075377 0.000107078 14 1 0.000427056 -0.000000795 -0.000138054 15 1 0.000427066 0.000000514 -0.000138052 16 1 -0.000264515 0.000075557 0.000107084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699580 RMS 0.001291342 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002401329 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70302 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272426 0.734210 -0.267567 2 6 0 -0.647971 1.504668 0.628384 3 6 0 1.830130 0.663608 -0.377527 4 6 0 1.829684 -0.664701 -0.377599 5 6 0 -0.648925 -1.504296 0.628371 6 6 0 -1.272906 -0.733434 -0.267563 7 1 0 -1.825274 1.186260 -1.096459 8 1 0 -0.647799 2.583454 0.580389 9 1 0 1.466007 1.257834 -1.204939 10 1 0 1.465158 -1.258593 -1.205073 11 1 0 -0.649460 -2.583081 0.580380 12 1 0 -1.826077 -1.185126 -1.096435 13 1 0 -0.100020 -1.114942 1.474858 14 1 0 2.193974 -1.263055 0.445568 15 1 0 2.194822 1.261629 0.445705 16 1 0 -0.099349 1.114959 1.474892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 3.105307 2.803610 0.000000 4 C 3.404723 3.443390 1.328308 0.000000 5 C 2.490455 3.008965 3.443451 2.803640 0.000000 6 C 1.467644 2.490455 3.404798 3.105301 1.336517 7 H 1.094099 2.112465 3.761915 4.159511 3.405573 8 H 2.128119 1.079852 3.277735 4.195970 4.088031 9 H 2.941405 2.809075 1.081805 2.124357 3.932344 10 H 3.513481 3.932238 2.124357 1.081805 2.809134 11 H 3.480161 4.088032 4.196063 3.277814 1.079852 12 H 2.162730 3.405573 4.159627 3.761934 2.112465 13 H 2.798204 2.806979 3.212484 2.712576 1.081404 14 H 4.063688 3.971192 2.126476 1.080898 2.858967 15 H 3.578929 2.859006 1.080898 2.126476 3.971222 16 H 2.134769 1.081404 2.712575 3.212488 2.806979 6 7 8 9 10 6 C 0.000000 7 H 2.162730 0.000000 8 H 3.480161 2.480003 0.000000 9 H 3.513611 3.293845 3.068035 0.000000 10 H 2.941379 4.100737 4.734320 2.516428 0.000000 11 H 2.128118 4.289786 5.166535 4.734469 3.068179 12 H 1.094099 2.371386 4.289787 4.100932 3.293846 13 H 2.134770 3.857941 3.844252 3.906894 3.106839 14 H 3.578870 4.952913 4.784295 3.099838 1.804387 15 H 4.063762 4.306405 3.137811 1.804387 3.099838 16 H 2.798203 3.097700 1.804829 3.106806 3.906871 11 12 13 14 15 11 H 0.000000 12 H 2.480003 0.000000 13 H 1.804829 3.097700 0.000000 14 H 3.137796 4.306351 2.518687 0.000000 15 H 4.784336 4.953022 3.460281 2.524684 0.000000 16 H 3.844253 3.857940 2.229902 3.460316 2.518721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030737 2.8652649 1.9726945 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3215160556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.756142009042E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001232752 0.000025223 0.000223393 2 6 -0.002867645 0.000297703 0.001020442 3 6 0.004075333 -0.000002277 -0.001251402 4 6 0.004075331 -0.000000384 -0.001251430 5 6 -0.002867527 -0.000295812 0.001020361 6 6 -0.001232643 -0.000024436 0.000223324 7 1 -0.000055573 -0.000012895 -0.000018184 8 1 -0.000341498 0.000016851 0.000122942 9 1 0.000277851 -0.000000519 -0.000072201 10 1 0.000277858 0.000000338 -0.000072210 11 1 -0.000341464 -0.000016629 0.000122930 12 1 -0.000055548 0.000012927 -0.000018193 13 1 -0.000235934 -0.000048148 0.000095284 14 1 0.000380063 -0.000000085 -0.000120173 15 1 0.000380068 -0.000000166 -0.000120171 16 1 -0.000235922 0.000048308 0.000095289 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075333 RMS 0.001109443 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335474 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.96433 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278704 0.734281 -0.266525 2 6 0 -0.661609 1.505869 0.633294 3 6 0 1.849902 0.663536 -0.383471 4 6 0 1.849455 -0.664642 -0.383542 5 6 0 -0.662562 -1.505488 0.633280 6 6 0 -1.279183 -0.733501 -0.266521 7 1 0 -1.828844 1.185664 -1.097704 8 1 0 -0.666547 2.584751 0.587243 9 1 0 1.481651 1.257928 -1.208910 10 1 0 1.480803 -1.258697 -1.209045 11 1 0 -0.668206 -2.584367 0.587234 12 1 0 -1.829646 -1.184528 -1.097680 13 1 0 -0.113444 -1.117239 1.480018 14 1 0 2.215777 -1.263044 0.438674 15 1 0 2.216625 1.261603 0.438811 16 1 0 -0.112772 1.117265 1.480052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336348 0.000000 3 C 3.131590 2.837432 0.000000 4 C 3.428711 3.471386 1.328179 0.000000 5 C 2.491154 3.011358 3.471444 2.837461 0.000000 6 C 1.467783 2.491153 3.428785 3.131583 1.336348 7 H 1.094194 2.112184 3.783638 4.178941 3.405704 8 H 2.127885 1.079876 3.311475 4.222706 4.090500 9 H 2.963420 2.837033 1.081786 2.124333 3.953200 10 H 3.532023 3.953096 2.124333 1.081786 2.837090 11 H 3.480666 4.090501 4.222797 3.311551 1.079875 12 H 2.162449 3.405704 4.179056 3.783657 2.112184 13 H 2.799351 2.810360 3.240135 2.744207 1.081311 14 H 4.086320 3.998013 2.126382 1.080887 2.895080 15 H 3.604565 2.895120 1.080887 2.126382 3.998041 16 H 2.134620 1.081311 2.744207 3.240141 2.810360 6 7 8 9 10 6 C 0.000000 7 H 2.162450 0.000000 8 H 3.480666 2.479401 0.000000 9 H 3.532152 3.313151 3.098610 0.000000 10 H 2.963394 4.115952 4.754983 2.516626 0.000000 11 H 2.127885 4.289432 5.169118 4.755129 3.098751 12 H 1.094194 2.370193 4.289433 4.116146 3.313151 13 H 2.134620 3.858835 3.848077 3.926332 3.129328 14 H 3.604506 4.971477 4.809926 3.099803 1.804213 15 H 4.086393 4.328101 3.175757 1.804213 3.099803 16 H 2.799351 3.097484 1.804796 3.129295 3.926311 11 12 13 14 15 11 H 0.000000 12 H 2.479400 0.000000 13 H 1.804796 3.097484 0.000000 14 H 3.175740 4.328047 2.555567 0.000000 15 H 4.809965 4.971586 3.488871 2.524648 0.000000 16 H 3.848078 3.858835 2.234503 3.488908 2.555603 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955588 2.8137188 1.9482815 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0121042565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.750347841212E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001165817 0.000017562 0.000199622 2 6 -0.002398876 0.000167047 0.000834741 3 6 0.003521374 0.000000308 -0.001040936 4 6 0.003521380 -0.000002606 -0.001040968 5 6 -0.002398725 -0.000165465 0.000834678 6 6 -0.001165725 -0.000016818 0.000199570 7 1 -0.000056061 -0.000007787 -0.000012031 8 1 -0.000270462 0.000008307 0.000098885 9 1 0.000239546 -0.000001041 -0.000057823 10 1 0.000239553 0.000000885 -0.000057831 11 1 -0.000270430 -0.000008131 0.000098877 12 1 -0.000056042 0.000007820 -0.000012039 13 1 -0.000206494 -0.000027516 0.000082061 14 1 0.000336636 0.000000458 -0.000104439 15 1 0.000336637 -0.000000679 -0.000104435 16 1 -0.000206494 0.000027655 0.000082066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521380 RMS 0.000950502 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280354 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22563 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285597 0.734337 -0.265428 2 6 0 -0.674927 1.506608 0.637969 3 6 0 1.869855 0.663475 -0.389232 4 6 0 1.869409 -0.664593 -0.389303 5 6 0 -0.675880 -1.506218 0.637955 6 6 0 -1.286076 -0.733553 -0.265424 7 1 0 -1.833056 1.185280 -1.098700 8 1 0 -0.683904 2.585557 0.593691 9 1 0 1.497313 1.258010 -1.212622 10 1 0 1.496465 -1.258789 -1.212757 11 1 0 -0.685561 -2.585161 0.593682 12 1 0 -1.833856 -1.184142 -1.098677 13 1 0 -0.127038 -1.118673 1.485102 14 1 0 2.238341 -1.263017 0.431724 15 1 0 2.239189 1.261561 0.431860 16 1 0 -0.126367 1.118708 1.485136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 3.158676 2.870877 0.000000 4 C 3.453465 3.499007 1.328068 0.000000 5 C 2.491575 3.012827 3.499064 2.870904 0.000000 6 C 1.467890 2.491575 3.453537 3.158669 1.336206 7 H 1.094259 2.111998 3.806202 4.199229 3.405759 8 H 2.127706 1.079894 3.343983 4.248430 4.092022 9 H 2.985968 2.864458 1.081772 2.124314 3.973457 10 H 3.551036 3.973356 2.124314 1.081772 2.864514 11 H 3.480974 4.092023 4.248518 3.344056 1.079894 12 H 2.162280 3.405759 4.199343 3.806220 2.111997 13 H 2.800046 2.812458 3.267531 2.775857 1.081239 14 H 4.110181 4.024984 2.126292 1.080882 2.931614 15 H 3.631569 2.931656 1.080882 2.126292 4.025010 16 H 2.134486 1.081239 2.775859 3.267539 2.812458 6 7 8 9 10 6 C 0.000000 7 H 2.162280 0.000000 8 H 3.480974 2.479015 0.000000 9 H 3.551164 3.333111 3.127756 0.000000 10 H 2.985942 4.131851 4.774543 2.516799 0.000000 11 H 2.127706 4.289187 5.170718 4.774687 3.127894 12 H 1.094259 2.369422 4.289187 4.132043 3.333111 13 H 2.134486 3.859369 3.850458 3.945231 3.151799 14 H 3.631510 4.991255 4.835004 3.099769 1.804082 15 H 4.110253 4.351048 3.213040 1.804083 3.099769 16 H 2.800046 3.097326 1.804762 3.151768 3.945213 11 12 13 14 15 11 H 0.000000 12 H 2.479015 0.000000 13 H 1.804762 3.097326 0.000000 14 H 3.213021 4.350993 2.593349 0.000000 15 H 4.835041 4.991363 3.517650 2.524578 0.000000 16 H 3.850459 3.859369 2.237381 3.517689 2.593386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897114 2.7628633 1.9241465 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7080703604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.745394106085E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089425 0.000011803 0.000178308 2 6 -0.001997191 0.000077747 0.000675267 3 6 0.003032855 0.000002224 -0.000859232 4 6 0.003032868 -0.000004201 -0.000859266 5 6 -0.001997025 -0.000076430 0.000675218 6 6 -0.001089350 -0.000011107 0.000178270 7 1 -0.000056916 -0.000004157 -0.000006453 8 1 -0.000213991 0.000002715 0.000079338 9 1 0.000204696 -0.000001548 -0.000044662 10 1 0.000204703 0.000001415 -0.000044669 11 1 -0.000213963 -0.000002576 0.000079331 12 1 -0.000056904 0.000004191 -0.000006457 13 1 -0.000177382 -0.000013113 0.000068428 14 1 0.000297207 0.000000933 -0.000090929 15 1 0.000297206 -0.000001128 -0.000090925 16 1 -0.000177390 0.000013233 0.000068432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032868 RMS 0.000812347 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248630 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48694 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293096 0.734381 -0.264264 2 6 0 -0.687906 1.506961 0.642371 3 6 0 1.889972 0.663421 -0.394784 4 6 0 1.889526 -0.664553 -0.394856 5 6 0 -0.688857 -1.506563 0.642357 6 6 0 -1.293574 -0.733592 -0.264261 7 1 0 -1.838039 1.185076 -1.099371 8 1 0 -0.700018 2.585959 0.599735 9 1 0 1.512862 1.258080 -1.215990 10 1 0 1.512014 -1.258869 -1.216125 11 1 0 -0.701673 -2.585552 0.599725 12 1 0 -1.838838 -1.183935 -1.099348 13 1 0 -0.140573 -1.119372 1.489957 14 1 0 2.261703 -1.262978 0.424706 15 1 0 2.262551 1.261507 0.424843 16 1 0 -0.139903 1.119417 1.489991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 3.186533 2.903913 0.000000 4 C 3.478959 3.526255 1.327974 0.000000 5 C 2.491765 3.013524 3.526309 2.903937 0.000000 6 C 1.467972 2.491765 3.479030 3.186526 1.336085 7 H 1.094300 2.111891 3.829704 4.220452 3.405754 8 H 2.127575 1.079907 3.375391 4.273263 4.092759 9 H 3.008894 2.891164 1.081763 2.124301 3.993028 10 H 3.570396 3.992929 2.124301 1.081763 2.891219 11 H 3.481122 4.092759 4.273348 3.375462 1.079907 12 H 2.162207 3.405754 4.220565 3.829722 2.111891 13 H 2.800357 2.813468 3.294498 2.807255 1.081184 14 H 4.135302 4.052177 2.126208 1.080884 2.968588 15 H 3.659967 2.968630 1.080884 2.126208 4.052202 16 H 2.134366 1.081184 2.807259 3.294507 2.813468 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481122 2.478815 0.000000 9 H 3.570522 3.353724 3.155464 0.000000 10 H 3.008868 4.148416 4.793030 2.516949 0.000000 11 H 2.127575 4.289043 5.171511 4.793172 3.155600 12 H 1.094300 2.369012 4.289044 4.148607 3.353724 13 H 2.134366 3.859598 3.851617 3.963366 3.173860 14 H 3.659908 5.012352 4.859706 3.099739 1.803989 15 H 4.135373 4.375375 3.249858 1.803989 3.099739 16 H 2.800357 3.097221 1.804725 3.173829 3.963350 11 12 13 14 15 11 H 0.000000 12 H 2.478815 0.000000 13 H 1.804725 3.097221 0.000000 14 H 3.249836 4.375321 2.631789 0.000000 15 H 4.859741 5.012459 3.546556 2.524486 0.000000 16 H 3.851617 3.859598 2.238789 3.546597 2.631828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853699 2.7128041 1.9002662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4093611142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.741167763742E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007008 0.000007446 0.000160392 2 6 -0.001655808 0.000022815 0.000538712 3 6 0.002604536 0.000003803 -0.000703571 4 6 0.002604549 -0.000005501 -0.000703603 5 6 -0.001655639 -0.000021722 0.000538672 6 6 -0.001006950 -0.000006803 0.000160368 7 1 -0.000057724 -0.000001793 -0.000001624 8 1 -0.000169643 -0.000000559 0.000063124 9 1 0.000173184 -0.000002116 -0.000032543 10 1 0.000173190 0.000002003 -0.000032550 11 1 -0.000169617 0.000000669 0.000063119 12 1 -0.000057716 0.000001828 -0.000001626 13 1 -0.000149595 -0.000004092 0.000055241 14 1 0.000261925 0.000001439 -0.000079681 15 1 0.000261923 -0.000001610 -0.000079676 16 1 -0.000149607 0.000004193 0.000055246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604549 RMS 0.000692764 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002262402 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74825 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301185 0.734415 -0.263014 2 6 0 -0.700529 1.507024 0.646457 3 6 0 1.910235 0.663374 -0.400100 4 6 0 1.909789 -0.664519 -0.400172 5 6 0 -0.701479 -1.506617 0.646442 6 6 0 -1.301662 -0.733621 -0.263011 7 1 0 -1.843918 1.185011 -1.099641 8 1 0 -0.715053 2.586061 0.605341 9 1 0 1.528131 1.258140 -1.218912 10 1 0 1.527284 -1.258939 -1.219048 11 1 0 -0.716707 -2.585644 0.605330 12 1 0 -1.844717 -1.183866 -1.099619 13 1 0 -0.153824 -1.119515 1.494437 14 1 0 2.285938 -1.262934 0.417590 15 1 0 2.286786 1.261447 0.417728 16 1 0 -0.153155 1.119568 1.494472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 3.215129 2.936514 0.000000 4 C 3.505164 3.553138 1.327893 0.000000 5 C 2.491783 3.013642 3.553191 2.936537 0.000000 6 C 1.468036 2.491783 3.505235 3.215121 1.335983 7 H 1.094322 2.111845 3.854235 4.242680 3.405707 8 H 2.127483 1.079917 3.405844 4.297339 4.092907 9 H 3.032005 2.916928 1.081758 2.124291 4.011806 10 H 3.589943 4.011709 2.124291 1.081758 2.916982 11 H 3.481153 4.092907 4.297422 3.405912 1.079917 12 H 2.162207 3.405707 4.242793 3.854252 2.111845 13 H 2.800380 2.813657 3.320889 2.838144 1.081143 14 H 4.161739 4.079710 2.126131 1.080890 3.006064 15 H 3.689811 3.006107 1.080890 2.126131 4.079732 16 H 2.134262 1.081143 2.838150 3.320901 2.813657 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481153 2.478758 0.000000 9 H 3.590068 3.374950 3.181689 0.000000 10 H 3.031980 4.165592 4.810456 2.517078 0.000000 11 H 2.127482 4.288983 5.171705 4.810595 3.181823 12 H 1.094323 2.368878 4.288983 4.165781 3.374951 13 H 2.134262 3.859598 3.851851 3.980511 3.195084 14 H 3.689752 5.034892 4.884256 3.099713 1.803928 15 H 4.161810 4.401246 3.286463 1.803928 3.099713 16 H 2.800379 3.097158 1.804684 3.195055 3.980497 11 12 13 14 15 11 H 0.000000 12 H 2.478757 0.000000 13 H 1.804684 3.097158 0.000000 14 H 3.286440 4.401192 2.670694 0.000000 15 H 4.884288 5.034999 3.575592 2.524380 0.000000 16 H 3.851852 3.859598 2.239083 3.575635 2.670734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823377 2.6636389 1.8766066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1157559801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.737568592662E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922136 0.000004140 0.000145858 2 6 -0.001367424 -0.000005878 0.000422302 3 6 0.002230894 0.000005327 -0.000571098 4 6 0.002230908 -0.000006781 -0.000571130 5 6 -0.001367263 0.000006781 0.000422268 6 6 -0.000922092 -0.000003551 0.000145844 7 1 -0.000058184 -0.000000424 0.000002370 8 1 -0.000134989 -0.000002104 0.000049442 9 1 0.000144872 -0.000002833 -0.000021198 10 1 0.000144878 0.000002738 -0.000021204 11 1 -0.000134967 0.000002192 0.000049439 12 1 -0.000058180 0.000000459 0.000002369 13 1 -0.000123876 0.000000726 0.000043099 14 1 0.000230726 0.000002086 -0.000070734 15 1 0.000230723 -0.000002237 -0.000070730 16 1 -0.000123891 -0.000000642 0.000043104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230908 RMS 0.000589620 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002395248 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00956 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309849 0.734442 -0.261654 2 6 0 -0.712780 1.506900 0.650176 3 6 0 1.930623 0.663333 -0.405151 4 6 0 1.930178 -0.664491 -0.405223 5 6 0 -0.713728 -1.506485 0.650161 6 6 0 -1.310326 -0.733642 -0.261652 7 1 0 -1.850812 1.185037 -1.099440 8 1 0 -0.729165 2.585969 0.610447 9 1 0 1.542913 1.258189 -1.221257 10 1 0 1.542066 -1.258997 -1.221394 11 1 0 -0.730816 -2.585543 0.610436 12 1 0 -1.851611 -1.183888 -1.099418 13 1 0 -0.166578 -1.119297 1.498406 14 1 0 2.311170 -1.262886 0.410323 15 1 0 2.312017 1.261383 0.410461 16 1 0 -0.165911 1.119359 1.498441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244427 2.968653 0.000000 4 C 3.532053 3.579669 1.327824 0.000000 5 C 2.491690 3.013385 3.579719 2.968675 0.000000 6 C 1.468084 2.491690 3.532122 3.244420 1.335896 7 H 1.094332 2.111841 3.879880 4.265978 3.405635 8 H 2.127418 1.079925 3.435468 4.320785 4.092676 9 H 3.055061 2.941474 1.081759 2.124284 4.029647 10 H 3.609477 4.029553 2.124284 1.081759 2.941527 11 H 3.481109 4.092676 4.320865 3.435534 1.079925 12 H 2.162254 3.405635 4.266090 3.879897 2.111841 13 H 2.800219 2.813315 3.346573 2.868281 1.081114 14 H 4.189588 4.107739 2.126060 1.080901 3.044154 15 H 3.721199 3.044198 1.080901 2.126060 4.107759 16 H 2.134172 1.081113 2.868289 3.346588 2.813315 6 7 8 9 10 6 C 0.000000 7 H 2.162254 0.000000 8 H 3.481109 2.478794 0.000000 9 H 3.609599 3.396698 3.206318 0.000000 10 H 3.055037 4.183276 4.826790 2.517186 0.000000 11 H 2.127418 4.288979 5.171513 4.826926 3.206450 12 H 1.094332 2.368925 4.288979 4.183464 3.396699 13 H 2.134172 3.859456 3.851490 3.996419 3.215011 14 H 3.721140 5.059032 4.908907 3.099692 1.803895 15 H 4.189658 4.428857 3.323148 1.803895 3.099692 16 H 2.800219 3.097127 1.804642 3.214982 3.996407 11 12 13 14 15 11 H 0.000000 12 H 2.478793 0.000000 13 H 1.804642 3.097126 0.000000 14 H 3.323123 4.428803 2.709940 0.000000 15 H 4.908937 5.059138 3.604816 2.524269 0.000000 16 H 3.851490 3.859456 2.238657 3.604861 2.709982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804149 2.6154565 1.8531338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8270028746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.734508212768E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838052 0.000001641 0.000133966 2 6 -0.001124783 -0.000016698 0.000323773 3 6 0.001906427 0.000007078 -0.000458969 4 6 0.001906437 -0.000008319 -0.000458996 5 6 -0.001124638 0.000017442 0.000323744 6 6 -0.000838018 -0.000001107 0.000133960 7 1 -0.000058133 0.000000241 0.000005550 8 1 -0.000107859 -0.000002478 0.000037848 9 1 0.000119641 -0.000003831 -0.000010251 10 1 0.000119646 0.000003752 -0.000010256 11 1 -0.000107840 0.000002549 0.000037846 12 1 -0.000058132 -0.000000206 0.000005551 13 1 -0.000100683 0.000002636 0.000032303 14 1 0.000203345 0.000003021 -0.000064190 15 1 0.000203341 -0.000003153 -0.000064186 16 1 -0.000100699 -0.000002567 0.000032308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906437 RMS 0.000500963 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002831175 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27086 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319078 0.734464 -0.260161 2 6 0 -0.724635 1.506682 0.653477 3 6 0 1.951116 0.663296 -0.409902 4 6 0 1.950670 -0.664468 -0.409974 5 6 0 -0.725582 -1.506259 0.653461 6 6 0 -1.319556 -0.733658 -0.260159 7 1 0 -1.858832 1.185109 -1.098703 8 1 0 -0.742478 2.585779 0.614982 9 1 0 1.556941 1.258228 -1.222860 10 1 0 1.556095 -1.259045 -1.222998 11 1 0 -0.744127 -2.585344 0.614970 12 1 0 -1.859631 -1.183956 -1.098680 13 1 0 -0.178632 -1.118903 1.501732 14 1 0 2.337576 -1.262839 0.402821 15 1 0 2.338423 1.261318 0.402960 16 1 0 -0.177968 1.118974 1.501769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 3.274394 3.000286 0.000000 4 C 3.559593 3.605839 1.327764 0.000000 5 C 2.491542 3.012941 3.605887 3.000305 0.000000 6 C 1.468121 2.491542 3.559662 3.274386 1.335821 7 H 1.094334 2.111858 3.906717 4.290406 3.405554 8 H 2.127372 1.079931 3.464357 4.343695 4.092253 9 H 3.077759 2.964449 1.081767 2.124279 4.046341 10 H 3.628740 4.046249 2.124279 1.081767 2.964500 11 H 3.481027 4.092254 4.343772 3.464421 1.079931 12 H 2.162323 3.405554 4.290518 3.906735 2.111858 13 H 2.799974 2.812713 3.371410 2.897424 1.081093 14 H 4.218991 4.136449 2.125998 1.080917 3.083019 15 H 3.754280 3.083065 1.080917 2.125998 4.136467 16 H 2.134099 1.081093 2.897433 3.371427 2.812713 6 7 8 9 10 6 C 0.000000 7 H 2.162324 0.000000 8 H 3.481027 2.478878 0.000000 9 H 3.628861 3.418810 3.229146 0.000000 10 H 3.077735 4.201317 4.841929 2.517273 0.000000 11 H 2.127372 4.289005 5.171123 4.842063 3.229275 12 H 1.094334 2.369065 4.289005 4.201505 3.418812 13 H 2.134099 3.859250 3.850834 4.010782 3.233121 14 H 3.754222 5.084964 4.933924 3.099679 1.803889 15 H 4.219059 4.458447 3.360223 1.803889 3.099679 16 H 2.799974 3.097116 1.804600 3.233095 4.010773 11 12 13 14 15 11 H 0.000000 12 H 2.478877 0.000000 13 H 1.804600 3.097116 0.000000 14 H 3.360196 4.458393 2.749478 0.000000 15 H 4.933951 5.085071 3.634326 2.524158 0.000000 16 H 3.850834 3.859250 2.237878 3.634374 2.749521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794368 2.5683416 1.8298265 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5430018669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.731908753298E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757368 -0.000000189 0.000123731 2 6 -0.000921142 -0.000017207 0.000241149 3 6 0.001625848 0.000009406 -0.000364464 4 6 0.001625855 -0.000010464 -0.000364489 5 6 -0.000921013 0.000017817 0.000241123 6 6 -0.000757346 0.000000672 0.000123734 7 1 -0.000057519 0.000000467 0.000008029 8 1 -0.000086459 -0.000002191 0.000028129 9 1 0.000097437 -0.000005305 0.000000825 10 1 0.000097443 0.000005240 0.000000820 11 1 -0.000086445 0.000002248 0.000028127 12 1 -0.000057523 -0.000000432 0.000008033 13 1 -0.000080226 0.000002835 0.000022903 14 1 0.000179352 0.000004454 -0.000060282 15 1 0.000179348 -0.000004570 -0.000060279 16 1 -0.000080243 -0.000002780 0.000022910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625855 RMS 0.000425050 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003983284 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53216 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328868 0.734481 -0.258519 2 6 0 -0.736059 1.506441 0.656305 3 6 0 1.971678 0.663263 -0.414312 4 6 0 1.971232 -0.664448 -0.414385 5 6 0 -0.737004 -1.506011 0.656289 6 6 0 -1.329345 -0.733669 -0.258516 7 1 0 -1.868089 1.185196 -1.097366 8 1 0 -0.755075 2.585562 0.618878 9 1 0 1.569874 1.258255 -1.223503 10 1 0 1.569029 -1.259081 -1.223642 11 1 0 -0.756723 -2.585119 0.618867 12 1 0 -1.868888 -1.184037 -1.097342 13 1 0 -0.189786 -1.118474 1.504286 14 1 0 2.365393 -1.262795 0.394963 15 1 0 2.366240 1.261256 0.395102 16 1 0 -0.189124 1.118552 1.504324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 3.304988 3.031338 0.000000 4 C 3.587751 3.631607 1.327712 0.000000 5 C 2.491381 3.012453 3.631652 3.031355 0.000000 6 C 1.468150 2.491381 3.587819 3.304980 1.335757 7 H 1.094334 2.111883 3.934817 4.316020 3.405474 8 H 2.127337 1.079937 3.492549 4.366114 4.091784 9 H 3.099716 2.985399 1.081782 2.124277 4.061586 10 H 3.647404 4.061496 2.124277 1.081782 2.985448 11 H 3.480934 4.091784 4.366190 3.492610 1.079937 12 H 2.162396 3.405474 4.316132 3.934835 2.111883 13 H 2.799719 2.812057 3.395222 2.925310 1.081079 14 H 4.250143 4.166050 2.125944 1.080937 3.122869 15 H 3.789265 3.122916 1.080937 2.125944 4.166067 16 H 2.134043 1.081079 2.925323 3.395243 2.812057 6 7 8 9 10 6 C 0.000000 7 H 2.162396 0.000000 8 H 3.480934 2.478975 0.000000 9 H 3.647525 3.441052 3.249847 0.000000 10 H 3.099693 4.219504 4.855680 2.517337 0.000000 11 H 2.127337 4.289040 5.170682 4.855812 3.249974 12 H 1.094334 2.369233 4.289040 4.219691 3.441054 13 H 2.134043 3.859039 3.850114 4.023193 3.248814 14 H 3.789208 5.112932 4.959568 3.099674 1.803910 15 H 4.250210 4.490299 3.398010 1.803910 3.099674 16 H 2.799719 3.097120 1.804559 3.248789 4.023187 11 12 13 14 15 11 H 0.000000 12 H 2.478975 0.000000 13 H 1.804559 3.097120 0.000000 14 H 3.397982 4.490246 2.789331 0.000000 15 H 4.959594 5.113038 3.664243 2.524052 0.000000 16 H 3.850115 3.859039 2.237026 3.664294 2.789377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793063 2.5223836 1.8066876 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2639885116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.729701485830E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681920 -0.000001378 0.000114358 2 6 -0.000750579 -0.000013290 0.000172509 3 6 0.001384258 0.000012810 -0.000285071 4 6 0.001384265 -0.000013711 -0.000285095 5 6 -0.000750465 0.000013788 0.000172484 6 6 -0.000681913 0.000001811 0.000114369 7 1 -0.000056363 0.000000452 0.000009993 8 1 -0.000069401 -0.000001651 0.000020154 9 1 0.000078351 -0.000007568 0.000012786 10 1 0.000078359 0.000007514 0.000012782 11 1 -0.000069388 0.000001697 0.000020152 12 1 -0.000056368 -0.000000418 0.000009998 13 1 -0.000062546 0.000002248 0.000014766 14 1 0.000158139 0.000006712 -0.000059481 15 1 0.000158133 -0.000006813 -0.000059478 16 1 -0.000062562 -0.000002205 0.000014773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384265 RMS 0.000360355 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006571686 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79344 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339215 0.734495 -0.256720 2 6 0 -0.746999 1.506222 0.658604 3 6 0 1.992260 0.663234 -0.418331 4 6 0 1.991815 -0.664433 -0.418405 5 6 0 -0.747942 -1.505785 0.658588 6 6 0 -1.339692 -0.733677 -0.256717 7 1 0 -1.878689 1.185275 -1.095370 8 1 0 -0.766992 2.585363 0.622085 9 1 0 1.581282 1.258271 -1.222904 10 1 0 1.580437 -1.259105 -1.223043 11 1 0 -0.768637 -2.584912 0.622074 12 1 0 -1.879489 -1.184110 -1.095345 13 1 0 -0.199836 -1.118092 1.505930 14 1 0 2.394921 -1.262756 0.386578 15 1 0 2.395767 1.261198 0.386718 16 1 0 -0.199177 1.118177 1.505969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 3.336154 3.061692 0.000000 4 C 3.616476 3.656883 1.327667 0.000000 5 C 2.491234 3.012007 3.656926 3.061708 0.000000 6 C 1.468172 2.491234 3.616543 3.336147 1.335702 7 H 1.094335 2.111908 3.964234 4.342868 3.405402 8 H 2.127310 1.079944 3.520017 4.388030 4.091355 9 H 3.120441 3.003738 1.081808 2.124276 4.074960 10 H 3.665049 4.074873 2.124276 1.081808 3.003787 11 H 3.480848 4.091355 4.388104 3.520076 1.079944 12 H 2.162460 3.405402 4.342980 3.964254 2.111908 13 H 2.799499 2.811471 3.417776 2.951645 1.081071 14 H 4.283295 4.196772 2.125901 1.080964 3.163959 15 H 3.826423 3.164007 1.080964 2.125901 4.196786 16 H 2.134003 1.081071 2.951661 3.417800 2.811471 6 7 8 9 10 6 C 0.000000 7 H 2.162460 0.000000 8 H 3.480848 2.479066 0.000000 9 H 3.665168 3.463089 3.267957 0.000000 10 H 3.120418 4.237551 4.867736 2.517377 0.000000 11 H 2.127310 4.289073 5.170276 4.867866 3.268083 12 H 1.094335 2.369385 4.289073 4.237739 3.463094 13 H 2.134003 3.858861 3.849471 4.033115 3.261373 14 H 3.826367 5.143225 4.986098 3.099681 1.803962 15 H 4.283362 4.524746 3.436838 1.803962 3.099681 16 H 2.799499 3.097132 1.804522 3.261351 4.033113 11 12 13 14 15 11 H 0.000000 12 H 2.479066 0.000000 13 H 1.804522 3.097132 0.000000 14 H 3.436808 4.524695 2.829601 0.000000 15 H 4.986122 5.143332 3.694701 2.523955 0.000000 16 H 3.849471 3.858861 2.236269 3.694756 2.829649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800109 2.4776894 1.7837530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9906782125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.727825551872E-01 A.U. after 10 cycles NFock= 9 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612806 -0.000001874 0.000105506 2 6 -0.000608103 -0.000008772 0.000115832 3 6 0.001177238 0.000018059 -0.000218526 4 6 0.001177238 -0.000018825 -0.000218548 5 6 -0.000608002 0.000009178 0.000115806 6 6 -0.000612806 0.000002262 0.000105522 7 1 -0.000054704 0.000000308 0.000011680 8 1 -0.000055662 -0.000001130 0.000013763 9 1 0.000062708 -0.000011115 0.000026742 10 1 0.000062717 0.000011069 0.000026738 11 1 -0.000055653 0.000001167 0.000013763 12 1 -0.000054711 -0.000000275 0.000011687 13 1 -0.000047576 0.000001450 0.000007640 14 1 0.000138862 0.000010302 -0.000062628 15 1 0.000138853 -0.000010388 -0.000062625 16 1 -0.000047592 -0.000001417 0.000007648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177238 RMS 0.000305553 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011470612 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05472 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350113 0.734507 -0.254767 2 6 0 -0.757380 1.506042 0.660316 3 6 0 2.012788 0.663208 -0.421899 4 6 0 2.012343 -0.664420 -0.421973 5 6 0 -0.758322 -1.505597 0.660299 6 6 0 -1.350590 -0.733682 -0.254764 7 1 0 -1.890731 1.185339 -1.092657 8 1 0 -0.778214 2.585200 0.624565 9 1 0 1.590626 1.258274 -1.220695 10 1 0 1.589782 -1.259114 -1.220834 11 1 0 -0.779858 -2.584742 0.624554 12 1 0 -1.891533 -1.184166 -1.092630 13 1 0 -0.208568 -1.117790 1.506519 14 1 0 2.426516 -1.262725 0.377436 15 1 0 2.427362 1.261146 0.377576 16 1 0 -0.207913 1.117882 1.506560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 3.367806 3.091179 0.000000 4 C 3.645691 3.681524 1.327629 0.000000 5 C 2.491110 3.011639 3.681565 3.091193 0.000000 6 C 1.468189 2.491110 3.645757 3.367799 1.335655 7 H 1.094338 2.111930 3.994996 4.370973 3.405340 8 H 2.127289 1.079951 3.546665 4.409363 4.091002 9 H 3.139314 3.018729 1.081850 2.124277 4.085912 10 H 3.681139 4.085827 2.124277 1.081850 3.018776 11 H 3.480777 4.091002 4.409435 3.546722 1.079951 12 H 2.162512 3.405340 4.371087 3.995018 2.111930 13 H 2.799332 2.811005 3.438775 2.976083 1.081070 14 H 4.318743 4.228863 2.125871 1.081000 3.206585 15 H 3.866073 3.206634 1.081000 2.125870 4.228875 16 H 2.133980 1.081070 2.976103 3.438804 2.811005 6 7 8 9 10 6 C 0.000000 7 H 2.162512 0.000000 8 H 3.480777 2.479144 0.000000 9 H 3.681258 3.484474 3.282853 0.000000 10 H 3.139292 4.255085 4.877669 2.517388 0.000000 11 H 2.127289 4.289098 5.169942 4.877797 3.282977 12 H 1.094338 2.369506 4.289098 4.255273 3.484481 13 H 2.133980 3.858729 3.848958 4.039861 3.269937 14 H 3.866017 5.176177 5.013770 3.099704 1.804052 15 H 4.318809 4.562155 3.477045 1.804053 3.099704 16 H 2.799332 3.097152 1.804489 3.269919 4.039863 11 12 13 14 15 11 H 0.000000 12 H 2.479144 0.000000 13 H 1.804490 3.097152 0.000000 14 H 3.477014 4.562106 2.870453 0.000000 15 H 5.013792 5.176284 3.725852 2.523871 0.000000 16 H 3.848958 3.858729 2.235672 3.725912 2.870505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816200 2.4344011 1.7610954 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7243666136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.726226756904E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 -0.000550493 -0.000001546 0.000097304 2 6 -0.000489640 -0.000005627 0.000069008 3 6 0.001000875 0.000026318 -0.000162830 4 6 0.001000868 -0.000026969 -0.000162849 5 6 -0.000489548 0.000005956 0.000068979 6 6 -0.000550508 0.000001893 0.000097330 7 1 -0.000052578 0.000000070 0.000013363 8 1 -0.000044518 -0.000000764 0.000008734 9 1 0.000051218 -0.000016712 0.000044308 10 1 0.000051230 0.000016673 0.000044305 11 1 -0.000044512 0.000000794 0.000008735 12 1 -0.000052588 -0.000000037 0.000013374 13 1 -0.000035205 0.000000692 0.000001206 14 1 0.000120317 0.000016009 -0.000071094 15 1 0.000120305 -0.000016081 -0.000071092 16 1 -0.000035223 -0.000000667 0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000875 RMS 0.000259558 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020514097 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31596 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361540 0.734517 -0.252673 2 6 0 -0.767107 1.505901 0.661376 3 6 0 2.033147 0.663185 -0.424941 4 6 0 2.032702 -0.664410 -0.425016 5 6 0 -0.768047 -1.505450 0.661359 6 6 0 -1.362018 -0.733684 -0.252669 7 1 0 -1.904290 1.185387 -1.089171 8 1 0 -0.788690 2.585075 0.626286 9 1 0 1.597266 1.258261 -1.216411 10 1 0 1.596422 -1.259105 -1.216552 11 1 0 -0.790332 -2.584609 0.626275 12 1 0 -1.905096 -1.184206 -1.089141 13 1 0 -0.215761 -1.117567 1.505900 14 1 0 2.460568 -1.262702 0.367227 15 1 0 2.461414 1.261101 0.367368 16 1 0 -0.215111 1.117664 1.505944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 3.399804 3.119564 0.000000 4 C 3.675266 3.705325 1.327596 0.000000 5 C 2.491012 3.011351 3.705363 3.119576 0.000000 6 C 1.468202 2.491012 3.675333 3.399798 1.335616 7 H 1.094344 2.111949 4.027072 4.400314 3.405290 8 H 2.127273 1.079960 3.572324 4.429971 4.090727 9 H 3.155572 3.029467 1.081912 2.124283 4.093754 10 H 3.695014 4.093671 2.124283 1.081912 3.029513 11 H 3.480722 4.090727 4.430041 3.572380 1.079960 12 H 2.162551 3.405290 4.400429 4.027097 2.111949 13 H 2.799215 2.810656 3.457863 2.998228 1.081074 14 H 4.356796 4.262578 2.125855 1.081051 3.251060 15 H 3.908544 3.251110 1.081051 2.125855 4.262587 16 H 2.133972 1.081074 2.998255 3.457898 2.810656 6 7 8 9 10 6 C 0.000000 7 H 2.162551 0.000000 8 H 3.480722 2.479210 0.000000 9 H 3.695133 3.504624 3.293745 0.000000 10 H 3.155551 4.271621 4.884929 2.517366 0.000000 11 H 2.127273 4.289117 5.169684 4.885056 3.293868 12 H 1.094344 2.369593 4.289117 4.271812 3.504636 13 H 2.133971 3.858642 3.848574 4.042599 3.273497 14 H 3.908490 5.212122 5.042834 3.099751 1.804195 15 H 4.356862 4.602891 3.518965 1.804195 3.099751 16 H 2.799215 3.097181 1.804462 3.273484 4.042606 11 12 13 14 15 11 H 0.000000 12 H 2.479210 0.000000 13 H 1.804462 3.097181 0.000000 14 H 3.518934 4.602846 2.912109 0.000000 15 H 5.042854 5.212231 3.757869 2.523803 0.000000 16 H 3.848574 3.858642 2.235231 3.757935 2.912167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842659 2.3927162 1.7388285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4670013408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.724856388097E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 -0.000495054 -0.000000249 0.000090188 2 6 -0.000391899 -0.000004570 0.000029967 3 6 0.000851783 0.000039284 -0.000116255 4 6 0.000851765 -0.000039837 -0.000116273 5 6 -0.000391811 0.000004838 0.000029935 6 6 -0.000495083 0.000000557 0.000090225 7 1 -0.000050001 -0.000000286 0.000015335 8 1 -0.000035465 -0.000000590 0.000004810 9 1 0.000045168 -0.000025487 0.000067705 10 1 0.000045186 0.000025448 0.000067703 11 1 -0.000035461 0.000000615 0.000004812 12 1 -0.000050012 0.000000318 0.000015350 13 1 -0.000025312 0.000000008 -0.000004871 14 1 0.000100771 0.000024975 -0.000086887 15 1 0.000100754 -0.000025032 -0.000086886 16 1 -0.000025328 0.000000009 -0.000004855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851783 RMS 0.000221602 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036715095 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.57718 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373446 0.734526 -0.250456 2 6 0 -0.776065 1.505793 0.661721 3 6 0 2.053177 0.663165 -0.427379 4 6 0 2.052732 -0.664403 -0.427454 5 6 0 -0.777002 -1.505335 0.661703 6 6 0 -1.373924 -0.733685 -0.250451 7 1 0 -1.919391 1.185421 -1.084869 8 1 0 -0.798334 2.584980 0.627218 9 1 0 1.600494 1.258230 -1.209494 10 1 0 1.599650 -1.259077 -1.209635 11 1 0 -0.799975 -2.584509 0.627208 12 1 0 -1.920202 -1.184231 -1.084835 13 1 0 -0.221201 -1.117407 1.503929 14 1 0 2.497437 -1.262689 0.355562 15 1 0 2.498282 1.261065 0.355704 16 1 0 -0.220557 1.117508 1.503977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 3.431929 3.146549 0.000000 4 C 3.705000 3.728021 1.327567 0.000000 5 C 2.490935 3.011128 3.728057 3.146558 0.000000 6 C 1.468211 2.490935 3.705066 3.431925 1.335584 7 H 1.094353 2.111968 4.060337 4.430779 3.405251 8 H 2.127263 1.079969 3.596758 4.449652 4.090517 9 H 3.168334 3.034925 1.082002 2.124294 4.097702 10 H 3.705911 4.097621 2.124294 1.082002 3.034968 11 H 3.480682 4.090517 4.449721 3.596812 1.079969 12 H 2.162581 3.405251 4.430898 4.060367 2.111968 13 H 2.799141 2.810403 3.474649 3.017652 1.081087 14 H 4.397710 4.298144 2.125859 1.081121 3.297659 15 H 3.954106 3.297710 1.081121 2.125858 4.298150 16 H 2.133978 1.081087 3.017687 3.474691 2.810403 6 7 8 9 10 6 C 0.000000 7 H 2.162581 0.000000 8 H 3.480682 2.479270 0.000000 9 H 3.706030 3.522843 3.299720 0.000000 10 H 3.168314 4.286582 4.888878 2.517307 0.000000 11 H 2.127263 4.289134 5.169489 4.889005 3.299843 12 H 1.094353 2.369652 4.289134 4.286777 3.522859 13 H 2.133978 3.858593 3.848295 4.040407 3.270933 14 H 3.954053 5.251328 5.073506 3.099829 1.804405 15 H 4.397776 4.647237 3.562885 1.804405 3.099829 16 H 2.799141 3.097220 1.804441 3.270926 4.040421 11 12 13 14 15 11 H 0.000000 12 H 2.479270 0.000000 13 H 1.804441 3.097220 0.000000 14 H 3.562854 4.647196 2.954801 0.000000 15 H 5.073525 5.251440 3.790929 2.523754 0.000000 16 H 3.848295 3.858593 2.234915 3.791001 2.954866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881163 2.3529038 1.7171109 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2212141353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.723670125341E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446321 0.000002192 0.000084675 2 6 -0.000312233 -0.000005690 -0.000003129 3 6 0.000727058 0.000059116 -0.000077360 4 6 0.000727026 -0.000059588 -0.000077377 5 6 -0.000312149 0.000005909 -0.000003166 6 6 -0.000446362 -0.000001919 0.000084722 7 1 -0.000046971 -0.000000801 0.000017848 8 1 -0.000028139 -0.000000602 0.000001746 9 1 0.000046559 -0.000038878 0.000099579 10 1 0.000046585 0.000038835 0.000099579 11 1 -0.000028136 0.000000622 0.000001749 12 1 -0.000046983 0.000000833 0.000017870 13 1 -0.000017778 -0.000000663 -0.000010905 14 1 0.000077830 0.000038659 -0.000112474 15 1 0.000077804 -0.000038696 -0.000112475 16 1 -0.000017793 0.000000674 -0.000010882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727058 RMS 0.000191437 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064491760 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.83835 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385728 0.734533 -0.248143 2 6 0 -0.784132 1.505710 0.661299 3 6 0 2.072666 0.663146 -0.429137 4 6 0 2.072221 -0.664397 -0.429211 5 6 0 -0.785067 -1.505247 0.661280 6 6 0 -1.386208 -0.733685 -0.248136 7 1 0 -1.935966 1.185445 -1.079738 8 1 0 -0.807047 2.584910 0.627339 9 1 0 1.599648 1.258178 -1.199329 10 1 0 1.598805 -1.259025 -1.199471 11 1 0 -0.808689 -2.584433 0.627329 12 1 0 -1.936784 -1.184245 -1.079699 13 1 0 -0.224717 -1.117293 1.500501 14 1 0 2.537340 -1.262687 0.341984 15 1 0 2.538185 1.261038 0.342126 16 1 0 -0.224081 1.117397 1.500554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 3.463863 3.171790 0.000000 4 C 3.734596 3.749310 1.327543 0.000000 5 C 2.490875 3.010957 3.749343 3.171797 0.000000 6 C 1.468218 2.490875 3.734663 3.463860 1.335559 7 H 1.094364 2.111990 4.094533 4.462136 3.405222 8 H 2.127260 1.079978 3.619677 4.468163 4.090357 9 H 3.176702 3.034076 1.082130 2.124311 4.096980 10 H 3.713049 4.096902 2.124312 1.082130 3.034116 11 H 3.480655 4.090357 4.468231 3.619732 1.079978 12 H 2.162604 3.405222 4.462261 4.094569 2.111990 13 H 2.799100 2.810222 3.488757 3.033946 1.081107 14 H 4.441577 4.335684 2.125884 1.081216 3.346517 15 H 4.002839 3.346569 1.081216 2.125884 4.335688 16 H 2.133998 1.081107 3.033990 3.488809 2.810222 6 7 8 9 10 6 C 0.000000 7 H 2.162604 0.000000 8 H 3.480655 2.479328 0.000000 9 H 3.713169 3.538384 3.299866 0.000000 10 H 3.176684 4.299346 4.888885 2.517203 0.000000 11 H 2.127260 4.289150 5.169343 4.889010 3.299989 12 H 1.094364 2.369690 4.289150 4.299546 3.538407 13 H 2.133998 3.858575 3.848094 4.032400 3.261160 14 H 4.002789 5.293875 5.105914 3.099947 1.804700 15 H 4.441643 4.695257 3.608957 1.804700 3.099947 16 H 2.799100 3.097270 1.804425 3.261162 4.032422 11 12 13 14 15 11 H 0.000000 12 H 2.479328 0.000000 13 H 1.804425 3.097270 0.000000 14 H 3.608925 4.695223 2.998710 0.000000 15 H 5.105933 5.293991 3.825169 2.523725 0.000000 16 H 3.848094 3.858576 2.234689 3.825249 2.998784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933368 2.3152962 1.6961420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9902020828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.722627292706E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404035 0.000005797 0.000081101 2 6 -0.000248452 -0.000008776 -0.000031671 3 6 0.000624191 0.000087889 -0.000044998 4 6 0.000624138 -0.000088295 -0.000045014 5 6 -0.000248367 0.000008959 -0.000031715 6 6 -0.000404090 -0.000005559 0.000081163 7 1 -0.000043514 -0.000001499 0.000021038 8 1 -0.000022262 -0.000000766 -0.000000663 9 1 0.000057918 -0.000058278 0.000142124 10 1 0.000057957 0.000058222 0.000142127 11 1 -0.000022261 0.000000783 -0.000000658 12 1 -0.000043526 0.000001531 0.000021070 13 1 -0.000012447 -0.000001385 -0.000017062 14 1 0.000048624 0.000058459 -0.000149905 15 1 0.000048586 -0.000058472 -0.000149908 16 1 -0.000012461 0.000001389 -0.000017028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624191 RMS 0.000169623 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106207498 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09949 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398236 0.734540 -0.245768 2 6 0 -0.791211 1.505646 0.660091 3 6 0 2.091375 0.663130 -0.430166 4 6 0 2.090931 -0.664392 -0.430241 5 6 0 -0.792143 -1.505178 0.660071 6 6 0 -1.398718 -0.733684 -0.245760 7 1 0 -1.953821 1.185462 -1.073812 8 1 0 -0.814748 2.584859 0.626649 9 1 0 1.594305 1.258102 -1.185345 10 1 0 1.593462 -1.258947 -1.185487 11 1 0 -0.816390 -2.584377 0.626641 12 1 0 -1.954649 -1.184251 -1.073765 13 1 0 -0.226239 -1.117211 1.495587 14 1 0 2.580207 -1.262696 0.326024 15 1 0 2.581052 1.261020 0.326167 16 1 0 -0.225615 1.117317 1.495648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 3.495209 3.194964 0.000000 4 C 3.763685 3.768903 1.327522 0.000000 5 C 2.490829 3.010825 3.768932 3.194967 0.000000 6 C 1.468224 2.490829 3.763754 3.495208 1.335539 7 H 1.094378 2.112014 4.129252 4.494014 3.405201 8 H 2.127264 1.079988 3.640804 4.485267 4.090237 9 H 3.179972 3.026152 1.082297 2.124336 4.091016 10 H 3.715820 4.090941 2.124336 1.082297 3.026190 11 H 3.480639 4.090237 4.485335 3.640859 1.079988 12 H 2.162622 3.405201 4.494146 4.129297 2.112014 13 H 2.799085 2.810094 3.499925 3.046824 1.081135 14 H 4.488196 4.375132 2.125932 1.081340 3.397518 15 H 4.054506 3.397573 1.081340 2.125932 4.375133 16 H 2.134031 1.081135 3.046882 3.499989 2.810094 6 7 8 9 10 6 C 0.000000 7 H 2.162622 0.000000 8 H 3.480639 2.479389 0.000000 9 H 3.715941 3.550622 3.293500 0.000000 10 H 3.179958 4.309388 4.884481 2.517049 0.000000 11 H 2.127264 4.289169 5.169236 4.884607 3.293624 12 H 1.094378 2.369713 4.289169 4.309596 3.550656 13 H 2.134031 3.858582 3.847951 4.017947 3.243388 14 H 4.054459 5.339516 5.140018 3.100107 1.805089 15 H 4.488264 4.746654 3.657089 1.805089 3.100107 16 H 2.799085 3.097332 1.804416 3.243401 4.017979 11 12 13 14 15 11 H 0.000000 12 H 2.479389 0.000000 13 H 1.804416 3.097332 0.000000 14 H 3.657059 4.746629 3.043877 0.000000 15 H 5.140036 5.339639 3.860624 2.523717 0.000000 16 H 3.847951 3.858582 2.234529 3.860715 3.043964 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000457 2.2802315 1.6761364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7772603768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.721690827275E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367889 0.000010344 0.000079428 2 6 -0.000198618 -0.000013339 -0.000056399 3 6 0.000540889 0.000126278 -0.000018321 4 6 0.000540810 -0.000126629 -0.000018340 5 6 -0.000198530 0.000013499 -0.000056456 6 6 -0.000367962 -0.000010142 0.000079511 7 1 -0.000039746 -0.000002347 0.000024787 8 1 -0.000017624 -0.000001038 -0.000002563 9 1 0.000081383 -0.000084136 0.000195235 10 1 0.000081438 0.000084057 0.000195241 11 1 -0.000017624 0.000001053 -0.000002555 12 1 -0.000039755 0.000002382 0.000024835 13 1 -0.000009059 -0.000002163 -0.000023246 14 1 0.000010706 0.000084824 -0.000198977 15 1 0.000010651 -0.000084805 -0.000198984 16 1 -0.000009069 0.000002161 -0.000023197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540889 RMS 0.000157493 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169744288 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36061 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410782 0.734546 -0.243368 2 6 0 -0.797269 1.505598 0.658135 3 6 0 2.109102 0.663115 -0.430470 4 6 0 2.108657 -0.664389 -0.430546 5 6 0 -0.798198 -1.505126 0.658113 6 6 0 -1.411267 -0.733683 -0.243357 7 1 0 -1.972636 1.185473 -1.067189 8 1 0 -0.821411 2.584824 0.625199 9 1 0 1.584502 1.258001 -1.167158 10 1 0 1.583659 -1.258841 -1.167300 11 1 0 -0.823054 -2.584336 0.625193 12 1 0 -1.973477 -1.184251 -1.067131 13 1 0 -0.225865 -1.117156 1.489283 14 1 0 2.625579 -1.262717 0.307291 15 1 0 2.626424 1.261013 0.307434 16 1 0 -0.225254 1.117262 1.489354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 3.525577 3.215871 0.000000 4 C 3.791900 3.786618 1.327504 0.000000 5 C 2.490795 3.010724 3.786644 3.215870 0.000000 6 C 1.468229 2.490795 3.791972 3.525580 1.335525 7 H 1.094393 2.112039 4.163995 4.525954 3.405186 8 H 2.127274 1.079999 3.659960 4.500809 4.090148 9 H 3.177911 3.010952 1.082499 2.124364 4.079674 10 H 3.714016 4.079602 2.124364 1.082499 3.010985 11 H 3.480633 4.090148 4.500878 3.660016 1.079999 12 H 2.162636 3.405186 4.526097 4.164051 2.112040 13 H 2.799091 2.810008 3.508117 3.056261 1.081170 14 H 4.537014 4.416169 2.125998 1.081484 3.450230 15 H 4.108477 3.450288 1.081484 2.125998 4.416167 16 H 2.134074 1.081170 3.056336 3.508196 2.810008 6 7 8 9 10 6 C 0.000000 7 H 2.162636 0.000000 8 H 3.480633 2.479451 0.000000 9 H 3.714141 3.559281 3.280460 0.000000 10 H 3.177900 4.316472 4.875569 2.516842 0.000000 11 H 2.127274 4.289191 5.169161 4.875696 3.280586 12 H 1.094393 2.369724 4.289191 4.316690 3.559328 13 H 2.134074 3.858609 3.847853 3.996933 3.217434 14 H 4.108433 5.387617 5.175556 3.100300 1.805556 15 H 4.537084 4.800692 3.706888 1.805556 3.100300 16 H 2.799091 3.097403 1.804412 3.217464 3.996979 11 12 13 14 15 11 H 0.000000 12 H 2.479451 0.000000 13 H 1.804412 3.097403 0.000000 14 H 3.706860 4.800679 3.090150 0.000000 15 H 5.175575 5.387749 3.897179 2.523730 0.000000 16 H 3.847853 3.858609 2.234419 3.897284 3.090253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082657 2.2479389 1.6572666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5848688036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000277 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) = 0.720828255593E-01 A.U. after 11 cycles NFock= 10 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=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 -0.000337522 0.000015238 0.000079136 2 6 -0.000160872 -0.000018538 -0.000077303 3 6 0.000474917 0.000171954 0.000003220 4 6 0.000474809 -0.000172263 0.000003195 5 6 -0.000160774 0.000018686 -0.000077378 6 6 -0.000337623 -0.000015070 0.000079250 7 1 -0.000035908 -0.000003243 0.000028660 8 1 -0.000014047 -0.000001350 -0.000004051 9 1 0.000117073 -0.000114881 0.000254554 10 1 0.000117150 0.000114773 0.000254563 11 1 -0.000014050 0.000001364 -0.000004040 12 1 -0.000035918 0.000003281 0.000028730 13 1 -0.000007204 -0.000002929 -0.000029011 14 1 -0.000036371 0.000116167 -0.000255288 15 1 -0.000036448 -0.000116111 -0.000255298 16 1 -0.000007212 0.000002922 -0.000028940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474917 RMS 0.000155818 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248492828 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62173 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423194 0.734553 -0.240975 2 6 0 -0.802376 1.505562 0.655533 3 6 0 2.125755 0.663102 -0.430123 4 6 0 2.125311 -0.664387 -0.430198 5 6 0 -0.803301 -1.505087 0.655508 6 6 0 -1.423684 -0.733681 -0.240959 7 1 0 -1.992019 1.185481 -1.060018 8 1 0 -0.827106 2.584802 0.623091 9 1 0 1.570858 1.257876 -1.144695 10 1 0 1.570016 -1.258708 -1.144838 11 1 0 -0.828752 -2.584310 0.623089 12 1 0 -1.992881 -1.184246 -1.059945 13 1 0 -0.223876 -1.117124 1.481805 14 1 0 2.672647 -1.262747 0.285564 15 1 0 2.673491 1.261014 0.285708 16 1 0 -0.223285 1.117229 1.481890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 3.554704 3.234554 0.000000 4 C 3.818995 3.802478 1.327488 0.000000 5 C 2.490770 3.010649 3.802500 3.234548 0.000000 6 C 1.468234 2.490770 3.819071 3.554713 1.335514 7 H 1.094408 2.112065 4.198298 4.557531 3.405177 8 H 2.127288 1.080010 3.677170 4.514799 4.090086 9 H 3.170950 2.989048 1.082719 2.124386 4.063413 10 H 3.708014 4.063345 2.124386 1.082719 2.989077 11 H 3.480635 4.090086 4.514870 3.677229 1.080010 12 H 2.162647 3.405177 4.557689 4.198373 2.112065 13 H 2.799114 2.809959 3.513607 3.062582 1.081210 14 H 4.587195 4.458273 2.126074 1.081632 3.503969 15 H 4.163818 3.504030 1.081632 2.126074 4.458267 16 H 2.134124 1.081210 3.062681 3.513708 2.809959 6 7 8 9 10 6 C 0.000000 7 H 2.162647 0.000000 8 H 3.480635 2.479511 0.000000 9 H 3.708143 3.564618 3.261293 0.000000 10 H 3.170945 4.320804 4.862544 2.516584 0.000000 11 H 2.127288 4.289215 5.169112 4.862672 3.261423 12 H 1.094408 2.369727 4.289214 4.321039 3.564686 13 H 2.134124 3.858650 3.847795 3.969911 3.183920 14 H 4.163781 5.437234 5.212084 3.100503 1.806062 15 H 4.587269 4.856301 3.757715 1.806062 3.100503 16 H 2.799114 3.097479 1.804412 3.183973 3.969976 11 12 13 14 15 11 H 0.000000 12 H 2.479512 0.000000 13 H 1.804413 3.097479 0.000000 14 H 3.757692 4.856306 3.137203 0.000000 15 H 5.212106 5.437380 3.934580 2.523761 0.000000 16 H 3.847795 3.858650 2.234353 3.934706 3.137330 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178950 2.2184089 1.6395927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4136237383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.720013528892E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-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 -0.000312429 0.000019668 0.000079386 2 6 -0.000133413 -0.000023331 -0.000093770 3 6 0.000424010 0.000219282 0.000019882 4 6 0.000423874 -0.000219558 0.000019854 5 6 -0.000133304 0.000023485 -0.000093872 6 6 -0.000312558 -0.000019545 0.000079545 7 1 -0.000032310 -0.000004032 0.000032009 8 1 -0.000011381 -0.000001626 -0.000005183 9 1 0.000161869 -0.000146701 0.000311557 10 1 0.000161965 0.000146551 0.000311566 11 1 -0.000011384 0.000001641 -0.000005168 12 1 -0.000032309 0.000004079 0.000032115 13 1 -0.000006402 -0.000003576 -0.000033698 14 1 -0.000089867 0.000148677 -0.000310311 15 1 -0.000089964 -0.000148574 -0.000310322 16 1 -0.000006397 0.000003558 -0.000033590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424010 RMS 0.000162589 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333347342 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88290 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435364 0.734559 -0.238606 2 6 0 -0.806709 1.505538 0.652435 3 6 0 2.141411 0.663089 -0.429256 4 6 0 2.140967 -0.664384 -0.429332 5 6 0 -0.807628 -1.505060 0.652407 6 6 0 -1.435861 -0.733680 -0.238585 7 1 0 -2.011601 1.185485 -1.052473 8 1 0 -0.832003 2.584792 0.620471 9 1 0 1.554509 1.257728 -1.118240 10 1 0 1.553668 -1.258551 -1.118384 11 1 0 -0.833654 -2.584297 0.620473 12 1 0 -2.012489 -1.184238 -1.052380 13 1 0 -0.220712 -1.117113 1.473463 14 1 0 2.720430 -1.262785 0.260851 15 1 0 2.721273 1.261023 0.260996 16 1 0 -0.220146 1.117218 1.473567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 3.582565 3.251336 0.000000 4 C 3.844940 3.816750 1.327473 0.000000 5 C 2.490753 3.010598 3.816765 3.251325 0.000000 6 C 1.468240 2.490753 3.845022 3.582581 1.335504 7 H 1.094424 2.112087 4.231879 4.588479 3.405172 8 H 2.127303 1.080023 3.692703 4.527448 4.090049 9 H 3.160190 2.961765 1.082935 2.124392 4.043251 10 H 3.698758 4.043188 2.124392 1.082935 2.961788 11 H 3.480643 4.090049 4.527522 3.692767 1.080023 12 H 2.162657 3.405172 4.588658 4.231978 2.112087 13 H 2.799152 2.809943 3.516971 3.066451 1.081252 14 H 4.637830 4.500851 2.126147 1.081763 3.557978 15 H 4.219526 3.558043 1.081763 2.126146 4.500840 16 H 2.134178 1.081252 3.066581 3.517099 2.809943 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480643 2.479567 0.000000 9 H 3.698893 3.567447 3.237229 0.000000 10 H 3.160193 4.323054 4.846269 2.516279 0.000000 11 H 2.127303 4.289238 5.169089 4.846401 3.237365 12 H 1.094424 2.369723 4.289238 4.323310 3.567541 13 H 2.134179 3.858704 3.847775 3.938046 3.144217 14 H 4.219495 5.487345 5.249090 3.100685 1.806555 15 H 4.637907 4.912332 3.808853 1.806555 3.100685 16 H 2.799152 3.097555 1.804416 3.144298 3.938135 11 12 13 14 15 11 H 0.000000 12 H 2.479567 0.000000 13 H 1.804416 3.097556 0.000000 14 H 3.808836 4.912358 3.184645 0.000000 15 H 5.249116 5.487509 3.972516 2.523807 0.000000 16 H 3.847775 3.858704 2.234331 3.972667 3.184801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287146 2.1913276 1.6230191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2616014404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.719229002024E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291768 0.000022955 0.000079349 2 6 -0.000114690 -0.000026863 -0.000104979 3 6 0.000385928 0.000261238 0.000031712 4 6 0.000385769 -0.000261488 0.000031678 5 6 -0.000114565 0.000027027 -0.000105110 6 6 -0.000291927 -0.000022870 0.000079554 7 1 -0.000029172 -0.000004592 0.000034275 8 1 -0.000009517 -0.000001808 -0.000005965 9 1 0.000209944 -0.000174823 0.000356607 10 1 0.000210059 0.000174634 0.000356618 11 1 -0.000009521 0.000001824 -0.000005945 12 1 -0.000029166 0.000004647 0.000034415 13 1 -0.000006219 -0.000004001 -0.000036717 14 1 -0.000144416 0.000177598 -0.000354451 15 1 -0.000144532 -0.000177452 -0.000354464 16 1 -0.000006206 0.000003976 -0.000036577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385928 RMS 0.000173027 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420356160 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434998 0.734560 -0.238731 2 6 0 -0.806658 1.505536 0.652488 3 6 0 2.141021 0.663090 -0.429192 4 6 0 2.140577 -0.664385 -0.429268 5 6 0 -0.807578 -1.505058 0.652460 6 6 0 -1.435494 -0.733681 -0.238710 7 1 0 -2.010927 1.185487 -1.052765 8 1 0 -0.831925 2.584790 0.620512 9 1 0 1.553158 1.257707 -1.116177 10 1 0 1.552316 -1.258530 -1.116321 11 1 0 -0.833576 -2.584296 0.620514 12 1 0 -2.011815 -1.184241 -1.052672 13 1 0 -0.220995 -1.117111 1.473705 14 1 0 2.721003 -1.262776 0.258902 15 1 0 2.721846 1.261014 0.259046 16 1 0 -0.220429 1.117215 1.473808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 3.581800 3.250932 0.000000 4 C 3.844227 3.816405 1.327475 0.000000 5 C 2.490735 3.010594 3.816421 3.250921 0.000000 6 C 1.468241 2.490735 3.844309 3.581815 1.335472 7 H 1.094387 2.112009 4.230888 4.587566 3.405124 8 H 2.127286 1.080024 3.692318 4.527134 4.090045 9 H 3.157953 2.959447 1.082174 2.123992 4.041537 10 H 3.696839 4.041474 2.123992 1.082174 2.959470 11 H 3.480634 4.090045 4.527209 3.692382 1.080024 12 H 2.162641 3.405124 4.587744 4.230986 2.112009 13 H 2.799093 2.809924 3.516994 3.066478 1.081215 14 H 4.637815 4.501428 2.125749 1.080992 3.558718 15 H 4.219513 3.558782 1.080992 2.125749 4.501418 16 H 2.134102 1.081215 3.066608 3.517122 2.809924 6 7 8 9 10 6 C 0.000000 7 H 2.162641 0.000000 8 H 3.480634 2.479506 0.000000 9 H 3.696974 3.565381 3.235098 0.000000 10 H 3.157955 4.321338 4.844823 2.516237 0.000000 11 H 2.127286 4.289205 5.169086 4.844954 3.235233 12 H 1.094387 2.369728 4.289205 4.321593 3.565474 13 H 2.134102 3.858609 3.847759 3.936351 3.142112 14 H 4.219482 5.486859 5.249554 3.099602 1.804739 15 H 4.637893 4.911792 3.809505 1.804739 3.099602 16 H 2.799093 3.097438 1.804389 3.142192 3.936440 11 12 13 14 15 11 H 0.000000 12 H 2.479506 0.000000 13 H 1.804389 3.097438 0.000000 14 H 3.809489 4.911818 3.186270 0.000000 15 H 5.249580 5.487023 3.973812 2.523789 0.000000 16 H 3.847758 3.858609 2.234326 3.973962 3.186425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289206 2.1921048 1.6234149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2729136427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.719214143905E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306370 0.000000224 0.000059476 2 6 -0.000103970 -0.000000497 -0.000083681 3 6 0.000389031 0.000000194 0.000027715 4 6 0.000389041 -0.000000447 0.000027704 5 6 -0.000103833 0.000000570 -0.000083771 6 6 -0.000306554 -0.000000031 0.000059627 7 1 -0.000041707 -0.000000007 0.000016352 8 1 -0.000009891 -0.000000009 -0.000006040 9 1 -0.000037600 -0.000000761 0.000063651 10 1 -0.000037598 0.000000780 0.000063649 11 1 -0.000009904 0.000000016 -0.000006029 12 1 -0.000041770 0.000000033 0.000016402 13 1 0.000007358 -0.000000022 -0.000018484 14 1 0.000103236 0.000000329 -0.000059067 15 1 0.000103234 -0.000000391 -0.000059065 16 1 0.000007297 0.000000019 -0.000018438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389041 RMS 0.000109837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007624723 Magnitude of analytic gradient = 0.0007609726 Magnitude of difference = 0.0000048530 Angle between gradients (degrees)= 0.3472 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693215984 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14412 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447276 0.734566 -0.236275 2 6 0 -0.810542 1.505525 0.649015 3 6 0 2.156326 0.663077 -0.428028 4 6 0 2.155883 -0.664382 -0.428105 5 6 0 -0.811456 -1.505044 0.648983 6 6 0 -1.447782 -0.733680 -0.236247 7 1 0 -2.031098 1.185487 -1.044741 8 1 0 -0.836368 2.584793 0.617500 9 1 0 1.536957 1.257564 -1.088399 10 1 0 1.536117 -1.258379 -1.088544 11 1 0 -0.838026 -2.584295 0.617509 12 1 0 -2.032020 -1.184229 -1.044620 13 1 0 -0.216916 -1.117126 1.464606 14 1 0 2.767945 -1.262829 0.233423 15 1 0 2.768788 1.261038 0.233569 16 1 0 -0.216383 1.117229 1.464735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 3.609409 3.266810 0.000000 4 C 3.869963 3.829929 1.327459 0.000000 5 C 2.490743 3.010569 3.829939 3.266792 0.000000 6 C 1.468246 2.490743 3.870052 3.609433 1.335495 7 H 1.094438 2.112106 4.264712 4.618773 3.405171 8 H 2.127318 1.080037 3.707067 4.539162 4.090034 9 H 3.147267 2.931014 1.083107 2.124367 4.020640 10 H 3.687660 4.020583 2.124367 1.083107 2.931031 11 H 3.480657 4.090034 4.539242 3.707137 1.080037 12 H 2.162666 3.405171 4.618979 4.264841 2.112106 13 H 2.799204 2.809960 3.519015 3.068796 1.081295 14 H 4.688101 4.543354 2.126196 1.081840 3.611574 15 H 4.274707 3.611644 1.081840 2.126196 4.543338 16 H 2.134236 1.081294 3.068967 3.519180 2.809960 6 7 8 9 10 6 C 0.000000 7 H 2.162666 0.000000 8 H 3.480657 2.479614 0.000000 9 H 3.687802 3.569050 3.210031 0.000000 10 H 3.147280 4.324284 4.827965 2.515944 0.000000 11 H 2.127318 4.289261 5.169089 4.828100 3.210176 12 H 1.094439 2.369716 4.289261 4.324566 3.569178 13 H 2.134236 3.858770 3.847794 3.902955 3.100267 14 H 4.274686 5.537036 5.286093 3.100794 1.806936 15 H 4.688186 4.967765 3.859647 1.806936 3.100794 16 H 2.799204 3.097631 1.804421 3.100385 3.903076 11 12 13 14 15 11 H 0.000000 12 H 2.479614 0.000000 13 H 1.804422 3.097632 0.000000 14 H 3.859640 4.967821 3.232095 0.000000 15 H 5.286124 5.537225 4.010679 2.523867 0.000000 16 H 3.847793 3.858770 2.234354 4.010862 3.232290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404151 2.1660901 1.6072928 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1244221073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.718465826162E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274132 0.000025088 0.000078733 2 6 -0.000103599 -0.000029082 -0.000110540 3 6 0.000358428 0.000285311 0.000038539 4 6 0.000358262 -0.000285544 0.000038497 5 6 -0.000103460 0.000029268 -0.000110709 6 6 -0.000274327 -0.000025050 0.000079000 7 1 -0.000026368 -0.000004917 0.000035359 8 1 -0.000008351 -0.000001908 -0.000006390 9 1 0.000247250 -0.000190671 0.000374835 10 1 0.000247373 0.000190451 0.000374842 11 1 -0.000008356 0.000001926 -0.000006363 12 1 -0.000026352 0.000004983 0.000035543 13 1 -0.000006582 -0.000004216 -0.000038023 14 1 -0.000186553 0.000194307 -0.000372738 15 1 -0.000186677 -0.000194127 -0.000372749 16 1 -0.000006555 0.000004181 -0.000037838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374842 RMS 0.000179150 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462355776 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446836 0.734567 -0.236433 2 6 0 -0.810497 1.505522 0.649091 3 6 0 2.155872 0.663078 -0.427956 4 6 0 2.155429 -0.664382 -0.428033 5 6 0 -0.811411 -1.505041 0.649059 6 6 0 -1.447340 -0.733681 -0.236406 7 1 0 -2.030278 1.185490 -1.045119 8 1 0 -0.836293 2.584792 0.617562 9 1 0 1.535564 1.257542 -1.086101 10 1 0 1.534724 -1.258356 -1.086247 11 1 0 -0.837951 -2.584294 0.617570 12 1 0 -2.031198 -1.184232 -1.045000 13 1 0 -0.217281 -1.117124 1.464928 14 1 0 2.768438 -1.262817 0.231247 15 1 0 2.769280 1.261027 0.231393 16 1 0 -0.216747 1.117226 1.465056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 3.608503 3.266357 0.000000 4 C 3.869118 3.829543 1.327460 0.000000 5 C 2.490724 3.010564 3.829553 3.266340 0.000000 6 C 1.468248 2.490724 3.869207 3.608527 1.335460 7 H 1.094399 2.112021 4.263526 4.617679 3.405119 8 H 2.127299 1.080038 3.706635 4.538811 4.090030 9 H 3.144860 2.928548 1.082277 2.123930 4.018823 10 H 3.685597 4.018767 2.123930 1.082277 2.928565 11 H 3.480647 4.090030 4.538890 3.706706 1.080038 12 H 2.162648 3.405119 4.617884 4.263653 2.112021 13 H 2.799141 2.809941 3.519088 3.068881 1.081255 14 H 4.687942 4.543905 2.125760 1.080997 3.612279 15 H 4.274535 3.612348 1.080997 2.125760 4.543889 16 H 2.134154 1.081255 3.069050 3.519252 2.809940 6 7 8 9 10 6 C 0.000000 7 H 2.162648 0.000000 8 H 3.480647 2.479547 0.000000 9 H 3.685739 3.566805 3.207767 0.000000 10 H 3.144873 4.322420 4.826435 2.515898 0.000000 11 H 2.127299 4.289225 5.169086 4.826569 3.207911 12 H 1.094399 2.369721 4.289225 4.322701 3.566931 13 H 2.134154 3.858668 3.847777 3.901186 3.098058 14 H 4.274514 5.536333 5.286532 3.099612 1.804954 15 H 4.688026 4.966986 3.860264 1.804954 3.099612 16 H 2.799141 3.097505 1.804393 3.098175 3.901306 11 12 13 14 15 11 H 0.000000 12 H 2.479547 0.000000 13 H 1.804393 3.097505 0.000000 14 H 3.860257 4.967040 3.233839 0.000000 15 H 5.286562 5.536521 4.012076 2.523844 0.000000 16 H 3.847776 3.858669 2.234350 4.012259 3.234031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405971 2.1669717 1.6077525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1370157178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.718448323951E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290584 0.000000262 0.000057002 2 6 -0.000091473 -0.000000262 -0.000086828 3 6 0.000361858 0.000000400 0.000033280 4 6 0.000361873 -0.000000635 0.000033261 5 6 -0.000091313 0.000000329 -0.000086938 6 6 -0.000290816 -0.000000080 0.000057192 7 1 -0.000039998 -0.000000016 0.000016124 8 1 -0.000008724 0.000000012 -0.000006404 9 1 -0.000037651 -0.000000917 0.000068711 10 1 -0.000037648 0.000000936 0.000068708 11 1 -0.000008740 -0.000000006 -0.000006390 12 1 -0.000040076 0.000000041 0.000016187 13 1 0.000007927 -0.000000076 -0.000018651 14 1 0.000098759 0.000000472 -0.000063332 15 1 0.000098755 -0.000000531 -0.000063329 16 1 0.000007852 0.000000072 -0.000018593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361873 RMS 0.000103685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007205639 Magnitude of analytic gradient = 0.0007183523 Magnitude of difference = 0.0000063936 Angle between gradients (degrees)= 0.4777 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.766003857 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40536 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458967 0.734574 -0.233968 2 6 0 -0.814152 1.505521 0.645449 3 6 0 2.170812 0.663065 -0.426628 4 6 0 2.170370 -0.664379 -0.426706 5 6 0 -0.815058 -1.505037 0.645411 6 6 0 -1.459484 -0.733680 -0.233932 7 1 0 -2.050328 1.185489 -1.036959 8 1 0 -0.840468 2.584805 0.614345 9 1 0 1.519463 1.257392 -1.055905 10 1 0 1.518625 -1.258198 -1.056053 11 1 0 -0.842135 -2.584304 0.614362 12 1 0 -2.051293 -1.184219 -1.036804 13 1 0 -0.212986 -1.117161 1.455564 14 1 0 2.814568 -1.262874 0.203627 15 1 0 2.815408 1.261056 0.203776 16 1 0 -0.212494 1.117262 1.455725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 3.635592 3.281629 0.000000 4 C 3.894394 3.842571 1.327445 0.000000 5 C 2.490740 3.010558 3.842572 3.281603 0.000000 6 C 1.468254 2.490740 3.894493 3.635629 1.335485 7 H 1.094452 2.112119 4.296912 4.648517 3.405171 8 H 2.127330 1.080053 3.720822 4.550399 4.090039 9 H 3.133683 2.898608 1.083268 2.124330 3.996934 10 H 3.676006 3.996886 2.124330 1.083268 2.898618 11 H 3.480675 4.090039 4.550485 3.720903 1.080053 12 H 2.162674 3.405171 4.648757 4.297079 2.112120 13 H 2.799270 2.810008 3.520560 3.070560 1.081335 14 H 4.737551 4.585501 2.126237 1.081899 3.664423 15 H 4.328867 3.664498 1.081899 2.126237 4.585477 16 H 2.134293 1.081335 3.070780 3.520771 2.810008 6 7 8 9 10 6 C 0.000000 7 H 2.162674 0.000000 8 H 3.480675 2.479648 0.000000 9 H 3.676157 3.570565 3.181358 0.000000 10 H 3.133709 4.325436 4.808765 2.515590 0.000000 11 H 2.127330 4.289281 5.169110 4.808905 3.181514 12 H 1.094453 2.369708 4.289281 4.325752 3.570737 13 H 2.134294 3.858846 3.847848 3.866182 3.053947 14 H 4.328859 5.585762 5.322838 3.100880 1.807286 15 H 4.737643 5.022004 3.909771 1.807286 3.100880 16 H 2.799269 3.097703 1.804426 3.054111 3.866343 11 12 13 14 15 11 H 0.000000 12 H 2.479648 0.000000 13 H 1.804427 3.097704 0.000000 14 H 3.909777 5.022097 3.279430 0.000000 15 H 5.322875 5.585981 4.048958 2.523929 0.000000 16 H 3.847847 3.858846 2.234423 4.049184 3.279671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526637 2.1420293 1.5921182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9965505000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717726215481E-01 A.U. after 11 cycles NFock= 10 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258715 0.000025446 0.000076730 2 6 -0.000098825 -0.000029290 -0.000109610 3 6 0.000339508 0.000303123 0.000040322 4 6 0.000339347 -0.000303342 0.000040271 5 6 -0.000098668 0.000029504 -0.000109818 6 6 -0.000258952 -0.000025456 0.000077068 7 1 -0.000024088 -0.000004902 0.000034781 8 1 -0.000007794 -0.000001869 -0.000006431 9 1 0.000283894 -0.000202253 0.000380827 10 1 0.000284018 0.000201997 0.000380824 11 1 -0.000007801 0.000001890 -0.000006397 12 1 -0.000024064 0.000004982 0.000035016 13 1 -0.000007126 -0.000004139 -0.000037140 14 1 -0.000226759 0.000206918 -0.000379766 15 1 -0.000226886 -0.000206701 -0.000379771 16 1 -0.000007087 0.000004093 -0.000036907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380827 RMS 0.000184087 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511935740 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458467 0.734575 -0.234154 2 6 0 -0.814110 1.505519 0.645547 3 6 0 2.170304 0.663066 -0.426552 4 6 0 2.169862 -0.664380 -0.426630 5 6 0 -0.815017 -1.505035 0.645510 6 6 0 -1.458982 -0.733681 -0.234119 7 1 0 -2.049389 1.185491 -1.037413 8 1 0 -0.840394 2.584804 0.614425 9 1 0 1.518049 1.257370 -1.053390 10 1 0 1.517211 -1.258175 -1.053538 11 1 0 -0.842060 -2.584303 0.614442 12 1 0 -2.050353 -1.184221 -1.037259 13 1 0 -0.213416 -1.117160 1.455960 14 1 0 2.814981 -1.262861 0.201230 15 1 0 2.815822 1.261043 0.201378 16 1 0 -0.212921 1.117261 1.456120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 3.634571 3.281136 0.000000 4 C 3.893442 3.842150 1.327446 0.000000 5 C 2.490721 3.010554 3.842151 3.281111 0.000000 6 C 1.468256 2.490720 3.893540 3.634608 1.335449 7 H 1.094413 2.112034 4.295567 4.647275 3.405119 8 H 2.127311 1.080054 3.720351 4.550015 4.090036 9 H 3.131151 2.896021 1.082386 2.123867 3.995040 10 H 3.673840 3.994992 2.123867 1.082386 2.896031 11 H 3.480664 4.090036 4.550101 3.720431 1.080054 12 H 2.162657 3.405119 4.647513 4.295732 2.112034 13 H 2.799207 2.809990 3.520679 3.070695 1.081296 14 H 4.737263 4.586028 2.125773 1.081002 3.665095 15 H 4.328556 3.665169 1.081002 2.125773 4.586004 16 H 2.134211 1.081296 3.070914 3.520887 2.809990 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480664 2.479580 0.000000 9 H 3.673990 3.568198 3.178985 0.000000 10 H 3.131177 4.323472 4.807171 2.515545 0.000000 11 H 2.127311 4.289245 5.169108 4.807310 3.179140 12 H 1.094413 2.369713 4.289244 4.323785 3.568368 13 H 2.134211 3.858744 3.847833 3.864350 3.051645 14 H 4.328548 5.584869 5.323253 3.099623 1.805179 15 H 4.737355 5.021015 3.910354 1.805179 3.099624 16 H 2.799207 3.097576 1.804399 3.051808 3.864510 11 12 13 14 15 11 H 0.000000 12 H 2.479580 0.000000 13 H 1.804400 3.097576 0.000000 14 H 3.910359 5.021107 3.281275 0.000000 15 H 5.323290 5.585087 4.050445 2.523904 0.000000 16 H 3.847832 3.858745 2.234420 4.050669 3.281515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528176 2.1429905 1.5926281 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0101138562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717706648711E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275842 0.000000300 0.000054731 2 6 -0.000086513 -0.000000068 -0.000084939 3 6 0.000343157 0.000000639 0.000033660 4 6 0.000343184 -0.000000862 0.000033624 5 6 -0.000086324 0.000000132 -0.000085073 6 6 -0.000276130 -0.000000128 0.000054972 7 1 -0.000037880 -0.000000023 0.000015537 8 1 -0.000008169 0.000000029 -0.000006372 9 1 -0.000034311 -0.000001070 0.000071060 10 1 -0.000034305 0.000001086 0.000071054 11 1 -0.000008190 -0.000000024 -0.000006353 12 1 -0.000037976 0.000000047 0.000015618 13 1 0.000007372 -0.000000126 -0.000018021 14 1 0.000092325 0.000000652 -0.000065779 15 1 0.000092320 -0.000000706 -0.000065772 16 1 0.000007282 0.000000123 -0.000017948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343184 RMS 0.000098745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870243 Magnitude of analytic gradient = 0.0006841247 Magnitude of difference = 0.0000079507 Angle between gradients (degrees)= 0.6187 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822236217 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66659 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470547 0.734582 -0.231662 2 6 0 -0.817853 1.505525 0.641911 3 6 0 2.185284 0.663053 -0.425251 4 6 0 2.184843 -0.664377 -0.425331 5 6 0 -0.818750 -1.505038 0.641868 6 6 0 -1.471078 -0.733681 -0.231614 7 1 0 -2.069209 1.185490 -1.029246 8 1 0 -0.844607 2.584826 0.611168 9 1 0 1.503454 1.257222 -1.021734 10 1 0 1.502619 -1.258021 -1.021886 11 1 0 -0.846286 -2.584322 0.611197 12 1 0 -2.070231 -1.184209 -1.029045 13 1 0 -0.209425 -1.117217 1.446656 14 1 0 2.859707 -1.262916 0.172033 15 1 0 2.860545 1.261072 0.172186 16 1 0 -0.208984 1.117317 1.446857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 3.661652 3.296578 0.000000 4 C 3.918734 3.855342 1.327431 0.000000 5 C 2.490742 3.010563 3.855332 3.296543 0.000000 6 C 1.468264 2.490741 3.918845 3.661705 1.335475 7 H 1.094465 2.112127 4.328795 4.678000 3.405174 8 H 2.127337 1.080070 3.734650 4.561712 4.090061 9 H 3.121225 2.866676 1.083384 2.124272 3.973699 10 H 3.665329 3.973663 2.124272 1.083384 2.866679 11 H 3.480695 4.090060 4.561807 3.734745 1.080070 12 H 2.162683 3.405174 4.678285 4.329013 2.112128 13 H 2.799347 2.810084 3.522503 3.072770 1.081373 14 H 4.785820 4.627040 2.126254 1.081912 3.716237 15 H 4.381626 3.716317 1.081912 2.126253 4.627006 16 H 2.134351 1.081372 3.073054 3.522773 2.810083 6 7 8 9 10 6 C 0.000000 7 H 2.162683 0.000000 8 H 3.480695 2.479667 0.000000 9 H 3.665490 3.573391 3.153139 0.000000 10 H 3.121271 4.327673 4.789969 2.515243 0.000000 11 H 2.127337 4.289298 5.169147 4.790114 3.153313 12 H 1.094466 2.369699 4.289298 4.328032 3.573619 13 H 2.134352 3.858931 3.847936 3.829472 3.007427 14 H 4.381634 5.633115 5.359095 3.100903 1.807527 15 H 4.785922 5.074606 3.958936 1.807527 3.100903 16 H 2.799346 3.097769 1.804432 3.007650 3.829687 11 12 13 14 15 11 H 0.000000 12 H 2.479668 0.000000 13 H 1.804433 3.097771 0.000000 14 H 3.958959 5.074749 3.326479 0.000000 15 H 5.359139 5.633374 4.087205 2.523988 0.000000 16 H 3.847935 3.858931 2.234534 4.087487 3.326779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650905 2.1183517 1.5771235 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8714036845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717016370063E-01 A.U. after 11 cycles NFock= 10 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243932 0.000024485 0.000073409 2 6 -0.000099194 -0.000028042 -0.000102652 3 6 0.000326571 0.000305503 0.000037175 4 6 0.000326441 -0.000305714 0.000037111 5 6 -0.000099018 0.000028294 -0.000102906 6 6 -0.000244218 -0.000024550 0.000073833 7 1 -0.000022016 -0.000004637 0.000032842 8 1 -0.000007722 -0.000001753 -0.000006098 9 1 0.000307201 -0.000203366 0.000365848 10 1 0.000307314 0.000203076 0.000365827 11 1 -0.000007732 0.000001777 -0.000006056 12 1 -0.000021981 0.000004733 0.000033137 13 1 -0.000007923 -0.000003851 -0.000034520 14 1 -0.000252901 0.000209010 -0.000366364 15 1 -0.000253018 -0.000208759 -0.000366354 16 1 -0.000007870 0.000003792 -0.000034232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366364 RMS 0.000182858 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553133641 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470009 0.734583 -0.231870 2 6 0 -0.817810 1.505523 0.642022 3 6 0 2.184739 0.663054 -0.425166 4 6 0 2.184298 -0.664378 -0.425246 5 6 0 -0.818708 -1.505037 0.641979 6 6 0 -1.470539 -0.733682 -0.231823 7 1 0 -2.068202 1.185493 -1.029754 8 1 0 -0.844528 2.584826 0.611256 9 1 0 1.502025 1.257202 -1.019041 10 1 0 1.501191 -1.258001 -1.019193 11 1 0 -0.846207 -2.584322 0.611284 12 1 0 -2.069220 -1.184211 -1.029555 13 1 0 -0.209888 -1.117217 1.447101 14 1 0 2.860068 -1.262902 0.169465 15 1 0 2.860906 1.261058 0.169617 16 1 0 -0.209445 1.117317 1.447301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 3.660555 3.296050 0.000000 4 C 3.917709 3.854891 1.327432 0.000000 5 C 2.490723 3.010560 3.854881 3.296016 0.000000 6 C 1.468265 2.490723 3.917820 3.660608 1.335440 7 H 1.094428 2.112045 4.327352 4.676666 3.405125 8 H 2.127319 1.080071 3.734145 4.561299 4.090059 9 H 3.118615 2.863988 1.082496 2.123808 3.971745 10 H 3.663099 3.971708 2.123808 1.082496 2.863992 11 H 3.480685 4.090059 4.561393 3.734239 1.080071 12 H 2.162667 3.405124 4.676949 4.327567 2.112045 13 H 2.799288 2.810069 3.522640 3.072926 1.081336 14 H 4.785455 4.627556 2.125785 1.081007 3.716892 15 H 4.381231 3.716971 1.081007 2.125785 4.627522 16 H 2.134273 1.081335 3.073207 3.522907 2.810068 6 7 8 9 10 6 C 0.000000 7 H 2.162667 0.000000 8 H 3.480685 2.479601 0.000000 9 H 3.663260 3.570963 3.150677 0.000000 10 H 3.118660 4.325660 4.788327 2.515203 0.000000 11 H 2.127319 4.289263 5.169148 4.788471 3.150850 12 H 1.094428 2.369704 4.289262 4.326015 3.571188 13 H 2.134273 3.858836 3.847925 3.827581 3.005032 14 H 4.381239 5.632105 5.359498 3.099637 1.805402 15 H 4.785557 5.073490 3.959501 1.805402 3.099638 16 H 2.799288 3.097649 1.804407 3.005252 3.827793 11 12 13 14 15 11 H 0.000000 12 H 2.479601 0.000000 13 H 1.804408 3.097649 0.000000 14 H 3.959523 5.073630 3.328394 0.000000 15 H 5.359543 5.632362 4.088757 2.523961 0.000000 16 H 3.847924 3.858836 2.234534 4.089036 3.328692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652211 2.1193604 1.5776648 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8854363356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716996648810E-01 A.U. after 9 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260827 0.000000324 0.000052264 2 6 -0.000087606 0.000000071 -0.000078145 3 6 0.000330235 0.000000893 0.000029335 4 6 0.000330280 -0.000001110 0.000029270 5 6 -0.000087382 -0.000000004 -0.000078306 6 6 -0.000261185 -0.000000163 0.000052566 7 1 -0.000035262 -0.000000026 0.000014538 8 1 -0.000008102 0.000000042 -0.000005949 9 1 -0.000028179 -0.000001194 0.000070066 10 1 -0.000028169 0.000001206 0.000070055 11 1 -0.000008129 -0.000000036 -0.000005924 12 1 -0.000035381 0.000000048 0.000014638 13 1 0.000005852 -0.000000163 -0.000016594 14 1 0.000084061 0.000000842 -0.000065659 15 1 0.000084052 -0.000000890 -0.000065649 16 1 0.000005741 0.000000162 -0.000016504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330280 RMS 0.000094323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568197 Magnitude of analytic gradient = 0.0006534902 Magnitude of difference = 0.0000090783 Angle between gradients (degrees)= 0.7386 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856150235 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92775 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482104 0.734591 -0.229350 2 6 0 -0.821937 1.505534 0.638572 3 6 0 2.200115 0.663042 -0.424072 4 6 0 2.199677 -0.664375 -0.424156 5 6 0 -0.822823 -1.505044 0.638521 6 6 0 -1.482653 -0.733683 -0.229286 7 1 0 -2.087645 1.185493 -1.021745 8 1 0 -0.849065 2.584852 0.608129 9 1 0 1.490017 1.257066 -0.986897 10 1 0 1.489188 -1.257859 -0.987057 11 1 0 -0.850761 -2.584344 0.608173 12 1 0 -2.088740 -1.184201 -1.021483 13 1 0 -0.206703 -1.117290 1.438195 14 1 0 2.903021 -1.262953 0.139309 15 1 0 2.903854 1.261083 0.139468 16 1 0 -0.206329 1.117389 1.438450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 3.688059 3.312372 0.000000 4 C 3.943421 3.868856 1.327417 0.000000 5 C 2.490746 3.010578 3.868832 3.312328 0.000000 6 C 1.468275 2.490746 3.943548 3.688135 1.335463 7 H 1.094478 2.112130 4.360626 4.707468 3.405179 8 H 2.127339 1.080088 3.749173 4.573611 4.090093 9 H 3.111328 2.837080 1.083456 2.124201 3.952273 10 H 3.656851 3.952254 2.124201 1.083456 2.837076 11 H 3.480715 4.090093 4.573717 3.749288 1.080088 12 H 2.162694 3.405179 4.707811 4.360911 2.112131 13 H 2.799432 2.810180 3.525676 3.076386 1.081405 14 H 4.832744 4.667879 2.126247 1.081887 3.766927 15 H 4.432815 3.767012 1.081887 2.126247 4.667830 16 H 2.134407 1.081404 3.076751 3.526025 2.810179 6 7 8 9 10 6 C 0.000000 7 H 2.162694 0.000000 8 H 3.480715 2.479672 0.000000 9 H 3.657024 3.578548 3.127049 0.000000 10 H 3.111402 4.331848 4.772680 2.514925 0.000000 11 H 2.127339 4.289311 5.169197 4.772832 3.127249 12 H 1.094478 2.369694 4.289311 4.332260 3.578852 13 H 2.134408 3.859023 3.848051 3.794403 2.962711 14 H 4.432846 5.678880 5.394770 3.100873 1.807664 15 H 4.832858 5.125347 4.007045 1.807664 3.100872 16 H 2.799432 3.097829 1.804436 2.963007 3.794690 11 12 13 14 15 11 H 0.000000 12 H 2.479672 0.000000 13 H 1.804438 3.097831 0.000000 14 H 4.007092 5.125555 3.373234 0.000000 15 H 5.394824 5.679191 4.125398 2.524036 0.000000 16 H 3.848049 3.859023 2.234679 4.125755 3.373609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773100 2.0943879 1.5619974 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7428072615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716346223855E-01 A.U. after 11 cycles NFock= 10 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228801 0.000022228 0.000068445 2 6 -0.000102687 -0.000025393 -0.000090427 3 6 0.000316592 0.000294755 0.000029925 4 6 0.000316521 -0.000294960 0.000029841 5 6 -0.000102488 0.000025695 -0.000090733 6 6 -0.000229149 -0.000022356 0.000068976 7 1 -0.000020151 -0.000004135 0.000029597 8 1 -0.000007973 -0.000001566 -0.000005436 9 1 0.000316164 -0.000195687 0.000335096 10 1 0.000316248 0.000195360 0.000335047 11 1 -0.000007985 0.000001594 -0.000005382 12 1 -0.000020105 0.000004250 0.000029964 13 1 -0.000008702 -0.000003374 -0.000030411 14 1 -0.000264378 0.000202038 -0.000337240 15 1 -0.000264470 -0.000201751 -0.000337206 16 1 -0.000008634 0.000003302 -0.000030056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337240 RMS 0.000175875 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580052241 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481563 0.734592 -0.229567 2 6 0 -0.821887 1.505533 0.638681 3 6 0 2.199560 0.663042 -0.423975 4 6 0 2.199122 -0.664375 -0.424059 5 6 0 -0.822773 -1.505044 0.638630 6 6 0 -1.482111 -0.733684 -0.229504 7 1 0 -2.086638 1.185495 -1.022271 8 1 0 -0.848979 2.584853 0.608210 9 1 0 1.488613 1.257050 -0.984093 10 1 0 1.487784 -1.257843 -0.984253 11 1 0 -0.850674 -2.584346 0.608253 12 1 0 -2.087729 -1.184203 -1.022012 13 1 0 -0.207158 -1.117292 1.438650 14 1 0 2.903341 -1.262938 0.136643 15 1 0 2.904173 1.261069 0.136803 16 1 0 -0.206781 1.117391 1.438903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 3.686947 3.311823 0.000000 4 C 3.942382 3.868386 1.327418 0.000000 5 C 2.490730 3.010577 3.868362 3.311779 0.000000 6 C 1.468276 2.490730 3.942507 3.687022 1.335432 7 H 1.094444 2.112056 4.359175 4.706125 3.405135 8 H 2.127322 1.080090 3.748647 4.573181 4.090094 9 H 3.108732 2.834351 1.082600 2.123756 3.950303 10 H 3.654636 3.950284 2.123756 1.082600 2.834348 11 H 3.480705 4.090094 4.573286 3.748761 1.080090 12 H 2.162679 3.405134 4.706464 4.359456 2.112056 13 H 2.799380 2.810170 3.525798 3.076524 1.081372 14 H 4.832351 4.668383 2.125794 1.081013 3.767563 15 H 4.432391 3.767648 1.081013 2.125794 4.668334 16 H 2.134338 1.081371 3.076885 3.526143 2.810169 6 7 8 9 10 6 C 0.000000 7 H 2.162679 0.000000 8 H 3.480705 2.479611 0.000000 9 H 3.654808 3.576170 3.124552 0.000000 10 H 3.108804 4.329877 4.771029 2.514894 0.000000 11 H 2.127322 4.289279 5.169199 4.771179 3.124750 12 H 1.094444 2.369698 4.289278 4.330286 3.576470 13 H 2.134338 3.858938 3.848044 3.792469 2.960243 14 H 4.432421 5.677833 5.395163 3.099653 1.805612 15 H 4.832464 5.124194 4.007591 1.805612 3.099653 16 H 2.799380 3.097721 1.804415 2.960536 3.792753 11 12 13 14 15 11 H 0.000000 12 H 2.479610 0.000000 13 H 1.804416 3.097721 0.000000 14 H 4.007637 5.124398 3.375150 0.000000 15 H 5.395216 5.678142 4.126959 2.524008 0.000000 16 H 3.848043 3.858938 2.234684 4.127312 3.375521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774302 2.0953966 1.5625417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7567304342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716328022086E-01 A.U. after 9 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244515 0.000000321 0.000049218 2 6 -0.000092641 0.000000146 -0.000067281 3 6 0.000320048 0.000001072 0.000021448 4 6 0.000320120 -0.000001285 0.000021340 5 6 -0.000092372 -0.000000071 -0.000067470 6 6 -0.000244960 -0.000000173 0.000049601 7 1 -0.000032153 -0.000000023 0.000013134 8 1 -0.000008357 0.000000046 -0.000005193 9 1 -0.000020438 -0.000001235 0.000065773 10 1 -0.000020425 0.000001241 0.000065754 11 1 -0.000008392 -0.000000040 -0.000005160 12 1 -0.000032300 0.000000042 0.000013259 13 1 0.000003651 -0.000000180 -0.000014494 14 1 0.000074615 0.000000973 -0.000062782 15 1 0.000074603 -0.000001015 -0.000062765 16 1 0.000003517 0.000000180 -0.000014383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320120 RMS 0.000089938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006263758 Magnitude of analytic gradient = 0.0006231062 Magnitude of difference = 0.0000093251 Angle between gradients (degrees)= 0.8009 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872965023 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18883 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493696 0.734601 -0.227036 2 6 0 -0.826637 1.505544 0.635580 3 6 0 2.215592 0.663030 -0.423237 4 6 0 2.215158 -0.664374 -0.423328 5 6 0 -0.827508 -1.505051 0.635518 6 6 0 -1.494270 -0.733686 -0.226950 7 1 0 -2.105533 1.185498 -1.014596 8 1 0 -0.854070 2.584880 0.605369 9 1 0 1.479933 1.256932 -0.952411 10 1 0 1.479114 -1.257723 -0.952584 11 1 0 -0.855787 -2.584369 0.605435 12 1 0 -2.106727 -1.184196 -1.014253 13 1 0 -0.205197 -1.117373 1.430456 14 1 0 2.944288 -1.262980 0.106195 15 1 0 2.945112 1.261087 0.106368 16 1 0 -0.204913 1.117473 1.430784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 3.715163 3.329576 0.000000 4 C 3.968786 3.883600 1.327404 0.000000 5 C 2.490752 3.010595 3.883554 3.329521 0.000000 6 C 1.468287 2.490752 3.968932 3.715270 1.335451 7 H 1.094489 2.112129 4.392585 4.737088 3.405185 8 H 2.127335 1.080107 3.764885 4.586505 4.090129 9 H 3.105072 2.811368 1.083484 2.124123 3.933745 10 H 3.651489 3.933751 2.124123 1.083484 2.811360 11 H 3.480732 4.090128 4.586625 3.765029 1.080107 12 H 2.162706 3.405184 4.737508 4.392960 2.112130 13 H 2.799521 2.810286 3.530755 3.082182 1.081431 14 H 4.878224 4.707955 2.126219 1.081829 3.816441 15 H 4.482339 3.816532 1.081829 2.126219 4.707885 16 H 2.134460 1.081429 3.082654 3.531211 2.810285 6 7 8 9 10 6 C 0.000000 7 H 2.162706 0.000000 8 H 3.480732 2.479661 0.000000 9 H 3.651676 3.586718 3.104464 0.000000 10 H 3.105185 4.338533 4.757790 2.514655 0.000000 11 H 2.127335 4.289320 5.169249 4.757948 3.104702 12 H 1.094489 2.369695 4.289319 4.339016 3.587125 13 H 2.134461 3.859116 3.848179 3.762319 2.921555 14 H 4.482403 5.722929 5.429799 3.100796 1.807699 15 H 4.878354 5.174098 4.054037 1.807699 3.100795 16 H 2.799520 3.097881 1.804439 2.921947 3.762704 11 12 13 14 15 11 H 0.000000 12 H 2.479662 0.000000 13 H 1.804440 3.097884 0.000000 14 H 4.054119 5.174395 3.419667 0.000000 15 H 5.429865 5.723310 4.163500 2.524066 0.000000 16 H 3.848177 3.859116 2.234846 4.163959 3.420140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889588 2.0696630 1.5465242 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6058344528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715724246261E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212506 0.000019024 0.000061895 2 6 -0.000106853 -0.000021756 -0.000074783 3 6 0.000306145 0.000272765 0.000020223 4 6 0.000306167 -0.000272968 0.000020105 5 6 -0.000106620 0.000022120 -0.000075154 6 6 -0.000212937 -0.000019226 0.000062564 7 1 -0.000018414 -0.000003474 0.000025420 8 1 -0.000008332 -0.000001341 -0.000004550 9 1 0.000309745 -0.000180634 0.000293746 10 1 0.000309785 0.000180267 0.000293658 11 1 -0.000008349 0.000001374 -0.000004481 12 1 -0.000018357 0.000003613 0.000025875 13 1 -0.000009266 -0.000002790 -0.000025427 14 1 -0.000260487 0.000187178 -0.000297084 15 1 -0.000260540 -0.000186853 -0.000297017 16 1 -0.000009182 0.000002701 -0.000024990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309785 RMS 0.000163715 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587936242 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493182 0.734601 -0.227250 2 6 0 -0.826576 1.505545 0.635674 3 6 0 2.215052 0.663030 -0.423128 4 6 0 2.214618 -0.664374 -0.423219 5 6 0 -0.827448 -1.505052 0.635613 6 6 0 -1.493755 -0.733686 -0.227166 7 1 0 -2.104588 1.185500 -1.015106 8 1 0 -0.853975 2.584883 0.605434 9 1 0 1.478582 1.256921 -0.949561 10 1 0 1.477763 -1.257712 -0.949735 11 1 0 -0.855691 -2.584371 0.605499 12 1 0 -2.105776 -1.184198 -1.014765 13 1 0 -0.205609 -1.117377 1.430885 14 1 0 2.944586 -1.262966 0.103505 15 1 0 2.945410 1.261073 0.103677 16 1 0 -0.205320 1.117477 1.431209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.714093 3.329023 0.000000 4 C 3.967785 3.883126 1.327404 0.000000 5 C 2.490739 3.010597 3.883081 3.328968 0.000000 6 C 1.468288 2.490739 3.967929 3.714198 1.335424 7 H 1.094461 2.112065 4.391207 4.735811 3.405147 8 H 2.127320 1.080108 3.764356 4.586072 4.090132 9 H 3.102569 2.808654 1.082693 2.123714 3.931800 10 H 3.649357 3.931805 2.123714 1.082693 2.808647 11 H 3.480724 4.090131 4.586191 3.764498 1.080108 12 H 2.162693 3.405146 4.736226 4.391577 2.112065 13 H 2.799478 2.810281 3.530838 3.082274 1.081403 14 H 4.877853 4.708452 2.125800 1.081019 3.817065 15 H 4.481940 3.817154 1.081019 2.125800 4.708382 16 H 2.134401 1.081402 3.082740 3.531288 2.810280 6 7 8 9 10 6 C 0.000000 7 H 2.162693 0.000000 8 H 3.480724 2.479608 0.000000 9 H 3.649543 3.584482 3.101985 0.000000 10 H 3.102680 4.336680 4.756163 2.514633 0.000000 11 H 2.127320 4.289292 5.169254 4.756319 3.102222 12 H 1.094461 2.369698 4.289291 4.337158 3.584883 13 H 2.134401 3.859045 3.848178 3.760361 2.919038 14 H 4.482002 5.721925 5.430187 3.099668 1.805799 15 H 4.877982 5.172994 4.054572 1.805799 3.099669 16 H 2.799478 3.097790 1.804421 2.919424 3.760742 11 12 13 14 15 11 H 0.000000 12 H 2.479608 0.000000 13 H 1.804422 3.097790 0.000000 14 H 4.054653 5.173286 3.421529 0.000000 15 H 5.430252 5.722303 4.165025 2.524040 0.000000 16 H 3.848176 3.859045 2.234854 4.165479 3.421996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890816 2.0706268 1.5470444 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6191154263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715708747867E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226289 0.000000294 0.000045352 2 6 -0.000098895 0.000000146 -0.000053999 3 6 0.000309314 0.000001159 0.000011856 4 6 0.000309425 -0.000001370 0.000011686 5 6 -0.000098570 -0.000000060 -0.000054222 6 6 -0.000226843 -0.000000158 0.000045834 7 1 -0.000028670 -0.000000014 0.000011421 8 1 -0.000008724 0.000000043 -0.000004223 9 1 -0.000012550 -0.000001199 0.000059124 10 1 -0.000012530 0.000001199 0.000059096 11 1 -0.000008767 -0.000000036 -0.000004181 12 1 -0.000028852 0.000000031 0.000011577 13 1 0.000001175 -0.000000175 -0.000011984 14 1 0.000064891 0.000001027 -0.000057758 15 1 0.000064873 -0.000001063 -0.000057730 16 1 0.000001011 0.000000177 -0.000011848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309425 RMS 0.000085228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005932634 Magnitude of analytic gradient = 0.0005904768 Magnitude of difference = 0.0000087766 Angle between gradients (degrees)= 0.8057 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868941046 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44985 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505309 0.734611 -0.224744 2 6 0 -0.832080 1.505553 0.633045 3 6 0 2.231830 0.663018 -0.422835 4 6 0 2.231404 -0.664373 -0.422937 5 6 0 -0.832932 -1.505055 0.632970 6 6 0 -1.505917 -0.733688 -0.224629 7 1 0 -2.122733 1.185507 -1.007947 8 1 0 -0.859746 2.584907 0.603001 9 1 0 1.473447 1.256824 -0.919006 10 1 0 1.472642 -1.257616 -0.919203 11 1 0 -0.861495 -2.584390 0.603098 12 1 0 -2.124060 -1.184195 -1.007492 13 1 0 -0.205144 -1.117457 1.423655 14 1 0 2.983478 -1.262997 0.073278 15 1 0 2.984288 1.261082 0.073472 16 1 0 -0.204980 1.117560 1.424079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 3.743070 3.348477 0.000000 4 C 3.994929 3.899823 1.327391 0.000000 5 C 2.490756 3.010608 3.899747 3.348408 0.000000 6 C 1.468299 2.490756 3.995101 3.743221 1.335437 7 H 1.094499 2.112125 4.424655 4.766844 3.405191 8 H 2.127325 1.080126 3.782042 4.600606 4.090160 9 H 3.102852 2.790374 1.083484 2.124049 3.918672 10 H 3.649579 3.918715 2.124048 1.083483 2.790365 11 H 3.480745 4.090159 4.600745 3.782226 1.080126 12 H 2.162721 3.405190 4.767368 4.425153 2.112126 13 H 2.799607 2.810391 3.538143 3.090623 1.081449 14 H 4.922242 4.747283 2.126179 1.081756 3.864820 15 H 4.530186 3.864914 1.081755 2.126178 4.747180 16 H 2.134508 1.081448 3.091236 3.538745 2.810389 6 7 8 9 10 6 C 0.000000 7 H 2.162721 0.000000 8 H 3.480745 2.479639 0.000000 9 H 3.649782 3.597986 3.086114 0.000000 10 H 3.103022 4.347810 4.745748 2.514440 0.000000 11 H 2.127324 4.289326 5.169297 4.745911 3.086409 12 H 1.094500 2.369703 4.289325 4.348386 3.598534 13 H 2.134510 3.859207 3.848308 3.734024 2.885063 14 H 4.530297 5.765207 5.464188 3.100697 1.807671 15 H 4.922390 5.220809 4.099941 1.807671 3.100696 16 H 2.799607 3.097927 1.804438 2.885578 3.734547 11 12 13 14 15 11 H 0.000000 12 H 2.479640 0.000000 13 H 1.804440 3.097929 0.000000 14 H 4.100074 5.221228 3.465834 0.000000 15 H 5.464266 5.765681 4.201537 2.524079 0.000000 16 H 3.848305 3.859207 2.235017 4.202140 3.466435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997523 2.0440194 1.5306450 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4579972577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000269 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) = 0.715155447583E-01 A.U. after 11 cycles NFock= 10 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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194780 0.000015266 0.000054053 2 6 -0.000109381 -0.000017549 -0.000057978 3 6 0.000292472 0.000245444 0.000010174 4 6 0.000292625 -0.000245647 0.000010010 5 6 -0.000109095 0.000017983 -0.000058430 6 6 -0.000195326 -0.000015549 0.000054897 7 1 -0.000016785 -0.000002736 0.000020763 8 1 -0.000008594 -0.000001095 -0.000003585 9 1 0.000292913 -0.000162262 0.000250009 10 1 0.000292889 0.000161840 0.000249870 11 1 -0.000008617 0.000001132 -0.000003497 12 1 -0.000016726 0.000002900 0.000021324 13 1 -0.000009430 -0.000002172 -0.000020186 14 1 -0.000246418 0.000168464 -0.000253943 15 1 -0.000246409 -0.000168085 -0.000253829 16 1 -0.000009340 0.000002067 -0.000019653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292913 RMS 0.000148911 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573523235 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504845 0.734611 -0.224945 2 6 0 -0.832012 1.505556 0.633120 3 6 0 2.231329 0.663018 -0.422719 4 6 0 2.230902 -0.664373 -0.422821 5 6 0 -0.832865 -1.505057 0.633045 6 6 0 -1.505451 -0.733689 -0.224831 7 1 0 -2.121891 1.185508 -1.008414 8 1 0 -0.859646 2.584910 0.603046 9 1 0 1.472194 1.256817 -0.916190 10 1 0 1.471389 -1.257609 -0.916387 11 1 0 -0.861393 -2.584393 0.603141 12 1 0 -2.123211 -1.184196 -1.007963 13 1 0 -0.205494 -1.117463 1.424034 14 1 0 2.983754 -1.262985 0.070636 15 1 0 2.984564 1.261070 0.070830 16 1 0 -0.205325 1.117566 1.424455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 3.742089 3.347943 0.000000 4 C 3.994010 3.899365 1.327392 0.000000 5 C 2.490746 3.010613 3.899291 3.347876 0.000000 6 C 1.468300 2.490746 3.994180 3.742238 1.335415 7 H 1.094477 2.112073 4.423410 4.765689 3.405161 8 H 2.127312 1.080127 3.781532 4.600189 4.090165 9 H 3.100529 2.787759 1.082772 2.123682 3.916807 10 H 3.647602 3.916850 2.123682 1.082773 2.787751 11 H 3.480739 4.090164 4.600326 3.781715 1.080127 12 H 2.162710 3.405160 4.766207 4.423903 2.112073 13 H 2.799575 2.810391 3.538180 3.090662 1.081428 14 H 4.921917 4.747765 2.125801 1.081027 3.865421 15 H 4.529838 3.865514 1.081027 2.125801 4.747663 16 H 2.134462 1.081427 3.091269 3.538776 2.810390 6 7 8 9 10 6 C 0.000000 7 H 2.162710 0.000000 8 H 3.480739 2.479595 0.000000 9 H 3.647803 3.595975 3.083729 0.000000 10 H 3.100697 4.346143 4.744192 2.514427 0.000000 11 H 2.127312 4.289303 5.169304 4.744354 3.084022 12 H 1.094477 2.369705 4.289302 4.346713 3.596516 13 H 2.134462 3.859153 3.848312 3.732090 2.882559 14 H 4.529947 5.764293 5.464566 3.099684 1.805959 15 H 4.922064 5.219805 4.100458 1.805960 3.099684 16 H 2.799575 3.097854 1.804425 2.883067 3.732609 11 12 13 14 15 11 H 0.000000 12 H 2.479595 0.000000 13 H 1.804426 3.097854 0.000000 14 H 4.100590 5.220218 3.467588 0.000000 15 H 5.464644 5.764763 4.202981 2.524055 0.000000 16 H 3.848310 3.859152 2.235029 4.203578 3.468181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998826 2.0448989 1.5311185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4702143305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715142898742E-01 A.U. after 9 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206108 0.000000252 0.000040648 2 6 -0.000103752 0.000000094 -0.000040306 3 6 0.000295383 0.000001130 0.000002576 4 6 0.000295548 -0.000001344 0.000002318 5 6 -0.000103344 0.000000007 -0.000040577 6 6 -0.000206810 -0.000000129 0.000041266 7 1 -0.000025006 -0.000000005 0.000009557 8 1 -0.000008992 0.000000035 -0.000003196 9 1 -0.000005809 -0.000001093 0.000051542 10 1 -0.000005780 0.000001086 0.000051497 11 1 -0.000009047 -0.000000027 -0.000003141 12 1 -0.000025235 0.000000018 0.000009756 13 1 -0.000001156 -0.000000152 -0.000009398 14 1 0.000055749 0.000000992 -0.000051677 15 1 0.000055722 -0.000001021 -0.000051636 16 1 -0.000001364 0.000000158 -0.000009227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295548 RMS 0.000079932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005558764 Magnitude of analytic gradient = 0.0005537822 Magnitude of difference = 0.0000076821 Angle between gradients (degrees)= 0.7633 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854661902 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71086 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516876 0.734620 -0.222514 2 6 0 -0.838288 1.505558 0.631026 3 6 0 2.248788 0.663006 -0.422888 4 6 0 2.248374 -0.664375 -0.423009 5 6 0 -0.839111 -1.505053 0.630932 6 6 0 -1.517533 -0.733691 -0.222357 7 1 0 -2.139103 1.185520 -1.001919 8 1 0 -0.866115 2.584929 0.601084 9 1 0 1.470332 1.256739 -0.886999 10 1 0 1.469551 -1.257537 -0.887232 11 1 0 -0.867907 -2.584405 0.601225 12 1 0 -2.140618 -1.184200 -1.001303 13 1 0 -0.206604 -1.117535 1.417903 14 1 0 3.020719 -1.263006 0.040852 15 1 0 3.021506 1.261071 0.041081 16 1 0 -0.206612 1.117644 1.418465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.771671 3.369076 0.000000 4 C 4.021753 3.917535 1.327381 0.000000 5 C 2.490757 3.010612 3.917416 3.368991 0.000000 6 C 1.468311 2.490757 4.021959 3.771886 1.335424 7 H 1.094509 2.112120 4.456667 4.796582 3.405197 8 H 2.127309 1.080144 3.800648 4.615927 4.090180 9 H 3.104441 2.774173 1.083472 2.123986 3.907063 10 H 3.650929 3.907163 2.123985 1.083472 2.774168 11 H 3.480752 4.090179 4.616089 3.800892 1.080144 12 H 2.162739 3.405196 4.797252 4.457342 2.112122 13 H 2.799689 2.810484 3.547928 3.101811 1.081461 14 H 4.964840 4.785937 2.126137 1.081685 3.912170 15 H 4.576412 3.912265 1.081685 2.126136 4.785785 16 H 2.134552 1.081459 3.102623 3.548743 2.810482 6 7 8 9 10 6 C 0.000000 7 H 2.162738 0.000000 8 H 3.480752 2.479609 0.000000 9 H 3.651150 3.611965 3.072045 0.000000 10 H 3.104697 4.359365 4.736556 2.514276 0.000000 11 H 2.127309 4.289329 5.169334 4.736725 3.072425 12 H 1.094510 2.369720 4.289328 4.360070 3.612715 13 H 2.134554 3.859294 3.848426 3.709699 2.853550 14 H 4.576591 5.805722 5.497994 3.100601 1.807621 15 H 4.965012 5.265495 4.144852 1.807621 3.100599 16 H 2.799688 3.097965 1.804433 2.854234 3.710425 11 12 13 14 15 11 H 0.000000 12 H 2.479610 0.000000 13 H 1.804436 3.097969 0.000000 14 H 4.145060 5.266090 3.511844 0.000000 15 H 5.498089 5.806328 4.239587 2.524077 0.000000 16 H 3.848423 3.859294 2.235180 4.240399 3.512621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095319 2.0175772 1.5144332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2993019679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714641054557E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175712 0.000011475 0.000045533 2 6 -0.000108936 -0.000013317 -0.000042116 3 6 0.000274271 0.000218797 0.000001573 4 6 0.000274604 -0.000219005 0.000001338 5 6 -0.000108560 0.000013851 -0.000042687 6 6 -0.000176429 -0.000011865 0.000046627 7 1 -0.000015184 -0.000002015 0.000016152 8 1 -0.000008626 -0.000000849 -0.000002670 9 1 0.000272482 -0.000144575 0.000210432 10 1 0.000272368 0.000144064 0.000210227 11 1 -0.000008659 0.000000892 -0.000002555 12 1 -0.000015125 0.000002213 0.000016859 13 1 -0.000009210 -0.000001605 -0.000015290 14 1 -0.000229133 0.000150093 -0.000214487 15 1 -0.000229038 -0.000149630 -0.000214309 16 1 -0.000009115 0.000001477 -0.000014624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274604 RMS 0.000134070 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.544005096 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516467 0.734620 -0.222697 2 6 0 -0.838217 1.505561 0.631082 3 6 0 2.248335 0.663007 -0.422771 4 6 0 2.247921 -0.664375 -0.422892 5 6 0 -0.839041 -1.505057 0.630989 6 6 0 -1.517122 -0.733691 -0.222541 7 1 0 -2.138372 1.185520 -1.002336 8 1 0 -0.866015 2.584933 0.601111 9 1 0 1.469206 1.256735 -0.884271 10 1 0 1.468425 -1.257534 -0.884505 11 1 0 -0.867805 -2.584409 0.601251 12 1 0 -2.139879 -1.184200 -1.001725 13 1 0 -0.206896 -1.117543 1.418231 14 1 0 3.020961 -1.262995 0.038305 15 1 0 3.021748 1.261061 0.038535 16 1 0 -0.206895 1.117652 1.418789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 C 3.770795 3.368577 0.000000 4 C 4.020931 3.917107 1.327381 0.000000 5 C 2.490751 3.010618 3.916989 3.368493 0.000000 6 C 1.468312 2.490750 4.021135 3.771007 1.335407 7 H 1.094492 2.112081 4.455571 4.795563 3.405175 8 H 2.127299 1.080145 3.800173 4.615537 4.090188 9 H 3.102343 2.771716 1.082838 2.123660 3.905319 10 H 3.649144 3.905419 2.123660 1.082838 2.771713 11 H 3.480748 4.090186 4.615698 3.800415 1.080145 12 H 2.162730 3.405173 4.796226 4.456238 2.112081 13 H 2.799666 2.810489 3.547930 3.101809 1.081445 14 H 4.964559 4.786391 2.125800 1.081036 3.912733 15 H 4.576110 3.912828 1.081036 2.125800 4.786241 16 H 2.134518 1.081444 3.102613 3.548737 2.810487 6 7 8 9 10 6 C 0.000000 7 H 2.162730 0.000000 8 H 3.480748 2.479575 0.000000 9 H 3.649362 3.610212 3.069809 0.000000 10 H 3.102596 4.357910 4.735105 2.514269 0.000000 11 H 2.127299 4.289312 5.169342 4.735271 3.070186 12 H 1.094492 2.369721 4.289310 4.358608 3.610953 13 H 2.134518 3.859254 3.848435 3.707834 2.851121 14 H 4.576287 5.804901 5.498353 3.099698 1.806093 15 H 4.964730 5.264594 4.145339 1.806094 3.099699 16 H 2.799666 3.097911 1.804425 2.851796 3.708554 11 12 13 14 15 11 H 0.000000 12 H 2.479574 0.000000 13 H 1.804426 3.097912 0.000000 14 H 4.145545 5.265182 3.513461 0.000000 15 H 5.498447 5.805501 4.240927 2.524056 0.000000 16 H 3.848432 3.859254 2.235196 4.241730 3.514229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096655 2.0183586 1.5148529 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3103117707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714631003728E-01 A.U. after 9 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184448 0.000000211 0.000035309 2 6 -0.000105556 0.000000028 -0.000027824 3 6 0.000277036 0.000001033 -0.000004938 4 6 0.000277277 -0.000001255 -0.000005316 5 6 -0.000105023 0.000000092 -0.000028167 6 6 -0.000185364 -0.000000101 0.000036122 7 1 -0.000021354 0.000000004 0.000007698 8 1 -0.000009025 0.000000026 -0.000002249 9 1 -0.000000838 -0.000000961 0.000044322 10 1 -0.000000797 0.000000946 0.000044258 11 1 -0.000009095 -0.000000016 -0.000002176 12 1 -0.000021654 0.000000006 0.000007958 13 1 -0.000003053 -0.000000123 -0.000007008 14 1 0.000047630 0.000000905 -0.000045632 15 1 0.000047590 -0.000000929 -0.000045572 16 1 -0.000003325 0.000000133 -0.000006785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277277 RMS 0.000073925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005136334 Magnitude of analytic gradient = 0.0005121684 Magnitude of difference = 0.0000065018 Angle between gradients (degrees)= 0.7076 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848080487 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97191 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528304 0.734630 -0.220389 2 6 0 -0.845202 1.505559 0.629530 3 6 0 2.266322 0.662994 -0.423367 4 6 0 2.265928 -0.664378 -0.423518 5 6 0 -0.845983 -1.505045 0.629410 6 6 0 -1.529032 -0.733694 -0.220169 7 1 0 -2.154517 1.185535 -0.996605 8 1 0 -0.873119 2.584946 0.599628 9 1 0 1.470054 1.256671 -0.856264 10 1 0 1.469312 -1.257482 -0.856558 11 1 0 -0.874975 -2.584413 0.599837 12 1 0 -2.156312 -1.184210 -0.995751 13 1 0 -0.209512 -1.117605 1.413225 14 1 0 3.056249 -1.263010 0.008870 15 1 0 3.056999 1.261057 0.009157 16 1 0 -0.209774 1.117725 1.413992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335411 0.000000 3 C 3.800726 3.391178 0.000000 4 C 4.049034 3.936580 1.327372 0.000000 5 C 2.490756 3.010604 3.936392 3.391072 0.000000 6 C 1.468323 2.490755 4.049289 3.801036 1.335411 7 H 1.094518 2.112116 4.488371 4.826069 3.405203 8 H 2.127290 1.080162 3.820537 4.632337 4.090189 9 H 3.109182 2.762235 1.083464 2.123938 3.898504 10 H 3.654986 3.898696 2.123937 1.083463 2.762242 11 H 3.480755 4.090188 4.632531 3.820871 1.080162 12 H 2.162759 3.405202 4.826954 4.489307 2.112118 13 H 2.799764 2.810564 3.559967 3.115581 1.081468 14 H 5.006121 4.824056 2.126101 1.081632 3.958670 15 H 4.621127 3.958765 1.081631 2.126099 4.823827 16 H 2.134593 1.081465 3.116684 3.561100 2.810561 6 7 8 9 10 6 C 0.000000 7 H 2.162758 0.000000 8 H 3.480755 2.479575 0.000000 9 H 3.655228 3.627985 3.061763 0.000000 10 H 3.109568 4.372652 4.729874 2.514153 0.000000 11 H 2.127290 4.289331 5.169359 4.730044 3.062273 12 H 1.094519 2.369746 4.289330 4.373544 3.629035 13 H 2.134595 3.859376 3.848532 3.688999 2.826648 14 H 4.621411 5.844522 5.531337 3.100527 1.807585 15 H 5.006326 5.308216 4.188933 1.807586 3.100524 16 H 2.799763 3.098000 1.804426 2.827577 3.690032 11 12 13 14 15 11 H 0.000000 12 H 2.479575 0.000000 13 H 1.804429 3.098004 0.000000 14 H 4.189256 5.309074 3.557886 0.000000 15 H 5.531451 5.845321 4.277796 2.524067 0.000000 16 H 3.848527 3.859375 2.235330 4.278922 3.558920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182574 1.9906222 1.4980373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1315320621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714180038862E-01 A.U. after 11 cycles NFock= 10 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=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155708 0.000008031 0.000036931 2 6 -0.000105317 -0.000009453 -0.000028409 3 6 0.000251813 0.000197404 -0.000004707 4 6 0.000252406 -0.000197628 -0.000005042 5 6 -0.000104795 0.000010120 -0.000029157 6 6 -0.000156689 -0.000008556 0.000038390 7 1 -0.000013547 -0.000001376 0.000011939 8 1 -0.000008390 -0.000000620 -0.000001885 9 1 0.000254852 -0.000130551 0.000178574 10 1 0.000254606 0.000129892 0.000178275 11 1 -0.000008440 0.000000671 -0.000001734 12 1 -0.000013503 0.000001619 0.000012848 13 1 -0.000008699 -0.000001129 -0.000011071 14 1 -0.000215099 0.000135318 -0.000182498 15 1 -0.000214878 -0.000134716 -0.000182233 16 1 -0.000008612 0.000000973 -0.000010221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254852 RMS 0.000121181 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580077870 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527940 0.734630 -0.220557 2 6 0 -0.845129 1.505563 0.629574 3 6 0 2.265910 0.662995 -0.423252 4 6 0 2.265515 -0.664378 -0.423403 5 6 0 -0.845912 -1.505050 0.629455 6 6 0 -1.528666 -0.733694 -0.220338 7 1 0 -2.153875 1.185534 -0.996981 8 1 0 -0.873021 2.584950 0.599643 9 1 0 1.469053 1.256669 -0.853628 10 1 0 1.468311 -1.257481 -0.853922 11 1 0 -0.874874 -2.584418 0.599850 12 1 0 -2.155660 -1.184210 -0.996134 13 1 0 -0.209758 -1.117615 1.413515 14 1 0 3.056445 -1.263000 0.006414 15 1 0 3.057195 1.261049 0.006701 16 1 0 -0.210009 1.117734 1.414275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 3.799936 3.390712 0.000000 4 C 4.048293 3.936180 1.327372 0.000000 5 C 2.490752 3.010613 3.935993 3.390607 0.000000 6 C 1.468324 2.490752 4.048545 3.800244 1.335399 7 H 1.094507 2.112088 4.487395 4.825161 3.405188 8 H 2.127283 1.080163 3.820094 4.631972 4.090199 9 H 3.107294 2.759941 1.082891 2.123644 3.896882 10 H 3.653379 3.897073 2.123645 1.082891 2.759950 11 H 3.480753 4.090197 4.632165 3.820425 1.080162 12 H 2.162752 3.405186 4.826037 4.488322 2.112088 13 H 2.799750 2.810573 3.559946 3.115553 1.081456 14 H 5.005859 4.824474 2.125797 1.081046 3.959186 15 H 4.620847 3.959279 1.081046 2.125797 4.824248 16 H 2.134569 1.081454 3.116644 3.561068 2.810571 6 7 8 9 10 6 C 0.000000 7 H 2.162753 0.000000 8 H 3.480753 2.479549 0.000000 9 H 3.653617 3.626462 3.059680 0.000000 10 H 3.107677 4.371387 4.728527 2.514150 0.000000 11 H 2.127282 4.289319 5.169369 4.728693 3.060185 12 H 1.094507 2.369745 4.289316 4.372269 3.627500 13 H 2.134570 3.859349 3.848544 3.687216 2.824314 14 H 4.621128 5.843763 5.531667 3.099712 1.806205 15 H 5.006063 5.307385 4.189379 1.806206 3.099713 16 H 2.799750 3.097962 1.804420 2.825232 3.688241 11 12 13 14 15 11 H 0.000000 12 H 2.479548 0.000000 13 H 1.804423 3.097963 0.000000 14 H 4.189699 5.308233 3.559375 0.000000 15 H 5.531781 5.844555 4.279035 2.524049 0.000000 16 H 3.848541 3.859349 2.235349 4.280150 3.560396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183869 1.9913204 1.4984125 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1415021525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714171742760E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162027 0.000000174 0.000029620 2 6 -0.000103955 -0.000000014 -0.000017314 3 6 0.000254579 0.000000935 -0.000010163 4 6 0.000254932 -0.000001176 -0.000010713 5 6 -0.000103225 0.000000165 -0.000017771 6 6 -0.000163260 -0.000000077 0.000030723 7 1 -0.000017847 0.000000009 0.000005943 8 1 -0.000008788 0.000000019 -0.000001453 9 1 0.000002415 -0.000000854 0.000038159 10 1 0.000002475 0.000000829 0.000038066 11 1 -0.000008881 -0.000000007 -0.000001353 12 1 -0.000018252 -0.000000003 0.000006294 13 1 -0.000004416 -0.000000097 -0.000004950 14 1 0.000040546 0.000000825 -0.000040263 15 1 0.000040489 -0.000000841 -0.000040175 16 1 -0.000004784 0.000000113 -0.000004650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254932 RMS 0.000067274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004671230 Magnitude of analytic gradient = 0.0004660905 Magnitude of difference = 0.0000055985 Angle between gradients (degrees)= 0.6757 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860412571 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23303 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539491 0.734639 -0.218419 2 6 0 -0.852741 1.505557 0.628546 3 6 0 2.284257 0.662981 -0.424215 4 6 0 2.283895 -0.664384 -0.424416 5 6 0 -0.853455 -1.505031 0.628385 6 6 0 -1.540330 -0.733696 -0.218099 7 1 0 -2.168851 1.185552 -0.992094 8 1 0 -0.880670 2.584960 0.598614 9 1 0 1.472006 1.256612 -0.826401 10 1 0 1.471328 -1.257448 -0.826794 11 1 0 -0.882623 -2.584414 0.598929 12 1 0 -2.171081 -1.184224 -0.990868 13 1 0 -0.213746 -1.117666 1.409599 14 1 0 3.090331 -1.263009 -0.022962 15 1 0 3.091019 1.261042 -0.022580 16 1 0 -0.214404 1.117804 1.410683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 3.829952 3.414527 0.000000 4 C 4.076515 3.956748 1.327365 0.000000 5 C 2.490752 3.010589 3.956448 3.414388 0.000000 6 C 1.468335 2.490751 4.076844 3.830414 1.335399 7 H 1.094527 2.112114 4.519484 4.855046 3.405210 8 H 2.127269 1.080178 3.841476 4.649655 4.090190 9 H 3.116281 2.753778 1.083468 2.123907 3.892408 10 H 3.661087 3.892751 2.123905 1.083466 2.753808 11 H 3.480753 4.090188 4.649895 3.841951 1.080178 12 H 2.162781 3.405209 4.856264 4.520831 2.112116 13 H 2.799835 2.810633 3.574017 3.131658 1.081469 14 H 5.046192 4.861815 2.126076 1.081599 4.004532 15 H 4.664448 4.004622 1.081598 2.126073 4.861461 16 H 2.134630 1.081465 3.133212 3.575651 2.810630 6 7 8 9 10 6 C 0.000000 7 H 2.162780 0.000000 8 H 3.480754 2.479537 0.000000 9 H 3.661355 3.645318 3.054547 0.000000 10 H 3.116875 4.387081 4.725227 2.514060 0.000000 11 H 2.127268 4.289333 5.169374 4.725391 3.055259 12 H 1.094529 2.369777 4.289331 4.388258 3.646838 13 H 2.134633 3.859453 3.848626 3.671328 2.803652 14 H 4.664898 5.881638 5.564357 3.100481 1.807581 15 H 5.046445 5.349009 4.232370 1.807582 3.100476 16 H 2.799833 3.098031 1.804415 2.804958 3.672848 11 12 13 14 15 11 H 0.000000 12 H 2.479538 0.000000 13 H 1.804420 3.098037 0.000000 14 H 4.232874 5.350281 3.604203 0.000000 15 H 5.564498 5.882738 4.316348 2.524052 0.000000 16 H 3.848620 3.859452 2.235470 4.317972 3.605632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259504 1.9634721 1.4816173 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9571240899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 -0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.713770508023E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135274 0.000005078 0.000028604 2 6 -0.000099077 -0.000006105 -0.000017117 3 6 0.000226224 0.000182974 -0.000008662 4 6 0.000227232 -0.000183228 -0.000009152 5 6 -0.000098308 0.000006961 -0.000018142 6 6 -0.000136685 -0.000005781 0.000030624 7 1 -0.000011857 -0.000000837 0.000008238 8 1 -0.000007921 -0.000000417 -0.000001253 9 1 0.000243384 -0.000121275 0.000154657 10 1 0.000242920 0.000120352 0.000154215 11 1 -0.000007996 0.000000478 -0.000001047 12 1 -0.000011859 0.000001139 0.000009442 13 1 -0.000007993 -0.000000753 -0.000007618 14 1 -0.000207638 0.000125397 -0.000158343 15 1 -0.000207210 -0.000124546 -0.000157944 16 1 -0.000007943 0.000000561 -0.000006503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243384 RMS 0.000111079 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575360158 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539153 0.734639 -0.218577 2 6 0 -0.852665 1.505562 0.628584 3 6 0 2.283865 0.662981 -0.424101 4 6 0 2.283503 -0.664384 -0.424302 5 6 0 -0.853382 -1.505036 0.628424 6 6 0 -1.539989 -0.733696 -0.218260 7 1 0 -2.168264 1.185551 -0.992446 8 1 0 -0.880572 2.584965 0.598623 9 1 0 1.471096 1.256610 -0.823801 10 1 0 1.470418 -1.257449 -0.824194 11 1 0 -0.882522 -2.584419 0.598935 12 1 0 -2.170478 -1.184224 -0.991231 13 1 0 -0.213963 -1.117677 1.409868 14 1 0 3.090475 -1.263000 -0.025380 15 1 0 3.091164 1.261036 -0.024998 16 1 0 -0.214605 1.117815 1.410942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.829209 3.414075 0.000000 4 C 4.075817 3.956360 1.327365 0.000000 5 C 2.490751 3.010599 3.956062 3.413938 0.000000 6 C 1.468335 2.490750 4.076142 3.829666 1.335391 7 H 1.094521 2.112095 4.518578 4.854202 3.405201 8 H 2.127264 1.080179 3.841048 4.649302 4.090201 9 H 3.114539 2.751593 1.082935 2.123634 3.890867 10 H 3.659604 3.891209 2.123635 1.082934 2.751626 11 H 3.480753 4.090198 4.649540 3.841518 1.080179 12 H 2.162776 3.405199 4.855407 4.519910 2.112095 13 H 2.799828 2.810646 3.573980 3.131611 1.081461 14 H 5.045923 4.862197 2.125794 1.081057 4.005003 15 H 4.664161 4.005090 1.081057 2.125795 4.861847 16 H 2.134616 1.081459 3.133147 3.575597 2.810644 6 7 8 9 10 6 C 0.000000 7 H 2.162776 0.000000 8 H 3.480753 2.479518 0.000000 9 H 3.659867 3.643959 3.052566 0.000000 10 H 3.115128 4.385951 4.723950 2.514059 0.000000 11 H 2.127263 4.289324 5.169385 4.724109 3.053272 12 H 1.094521 2.369776 4.289321 4.387113 3.645461 13 H 2.134616 3.859438 3.848642 3.669596 2.801375 14 H 4.664607 5.880898 5.564659 3.099725 1.806300 15 H 5.046175 5.348199 4.232774 1.806301 3.099726 16 H 2.799828 3.098007 1.804413 2.802664 3.671105 11 12 13 14 15 11 H 0.000000 12 H 2.479518 0.000000 13 H 1.804416 3.098008 0.000000 14 H 4.233276 5.349458 3.605601 0.000000 15 H 5.564800 5.881987 4.317520 2.524036 0.000000 16 H 3.848637 3.859437 2.235492 4.319126 3.607013 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260708 1.9641211 1.4819675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9664315377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.713763263603E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139493 0.000000146 0.000023814 2 6 -0.000099514 -0.000000017 -0.000008785 3 6 0.000229178 0.000000891 -0.000013293 4 6 0.000229706 -0.000001170 -0.000014100 5 6 -0.000098468 0.000000214 -0.000009427 6 6 -0.000141230 -0.000000058 0.000025373 7 1 -0.000014537 0.000000010 0.000004321 8 1 -0.000008320 0.000000015 -0.000000818 9 1 0.000004365 -0.000000809 0.000033147 10 1 0.000004453 0.000000768 0.000033012 11 1 -0.000008449 0.000000001 -0.000000677 12 1 -0.000015108 -0.000000008 0.000004816 13 1 -0.000005276 -0.000000075 -0.000003250 14 1 0.000034288 0.000000794 -0.000035718 15 1 0.000034203 -0.000000801 -0.000035588 16 1 -0.000005798 0.000000099 -0.000002826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229706 RMS 0.000060185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004177648 Magnitude of analytic gradient = 0.0004169722 Magnitude of difference = 0.0000051527 Angle between gradients (degrees)= 0.6989 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867974332 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.49419 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 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 -1.235144 0.700122 -0.282969 2 6 0 -0.335195 1.405441 0.509392 3 6 0 1.467088 0.697764 -0.243292 4 6 0 1.466693 -0.698614 -0.243421 5 6 0 -0.336194 -1.405296 0.509432 6 6 0 -1.235585 -0.699356 -0.282958 7 1 0 -1.824816 1.226066 -1.033070 8 1 0 -0.233213 2.477500 0.401750 9 1 0 1.329788 1.240222 -1.171484 10 1 0 1.328991 -1.240893 -1.171634 11 1 0 -0.234717 -2.477384 0.401687 12 1 0 -1.825589 -1.224918 -1.033075 13 1 0 -0.050316 -1.043942 1.493180 14 1 0 2.019750 -1.244969 0.511003 15 1 0 2.020901 1.243660 0.510931 16 1 0 -0.050143 1.043929 1.493347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391121 0.000000 3 C 2.702525 2.077394 0.000000 4 C 3.042689 2.870641 1.396378 0.000000 5 C 2.422560 2.810737 2.870763 2.077640 0.000000 6 C 1.399478 2.422538 3.042690 2.702568 1.391092 7 H 1.089487 2.151821 3.426293 3.893838 3.394020 8 H 2.152157 1.082265 2.544516 3.659731 3.885654 9 H 2.767679 2.371668 1.083814 2.153864 3.549612 10 H 3.336474 3.549430 2.153900 1.083794 2.371888 11 H 3.400905 3.885618 3.659741 2.544599 1.082257 12 H 2.148735 3.394004 3.893865 3.426320 2.151781 13 H 2.756861 2.654896 2.889877 2.331599 1.086306 14 H 3.874030 3.545482 2.156063 1.083297 2.361393 15 H 3.395224 2.361645 1.083311 2.156067 3.545824 16 H 2.162806 1.086331 2.331895 2.890262 2.654923 6 7 8 9 10 6 C 0.000000 7 H 2.148746 0.000000 8 H 3.400881 2.481531 0.000000 9 H 3.336552 3.157671 2.539467 0.000000 10 H 2.767681 4.006443 4.329258 2.481116 0.000000 11 H 2.152176 4.278141 4.954885 4.329335 2.539573 12 H 1.089493 2.450984 4.278117 4.006554 3.157662 13 H 2.162930 3.831934 3.691237 3.771277 3.007077 14 H 3.394889 4.823988 4.352535 3.079446 1.818910 15 H 3.874309 4.144127 2.572025 1.818837 3.079411 16 H 2.756733 3.092802 1.811140 3.007336 3.771545 11 12 13 14 15 11 H 0.000000 12 H 2.481550 0.000000 13 H 1.811109 3.092945 0.000000 14 H 2.571656 4.143816 2.300056 0.000000 15 H 4.352691 4.824243 3.238500 2.488630 0.000000 16 H 3.691265 3.831799 2.087871 3.238597 2.300926 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151153 3.9046896 2.4736688 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1658663791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.002126 0.000001 0.000327 Rot= 0.999953 0.000001 0.009675 -0.000002 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.111553764732 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002096930 -0.005697219 -0.002593267 2 6 0.015743429 -0.003684968 -0.003213471 3 6 -0.013971253 0.008090676 0.005636521 4 6 -0.013986871 -0.008067876 0.005659350 5 6 0.015773866 0.003671580 -0.003239061 6 6 -0.002108198 0.005694322 -0.002585771 7 1 -0.000443332 0.000184706 0.000572197 8 1 0.000251310 -0.000203873 -0.000175819 9 1 0.000872510 -0.000325543 -0.000222207 10 1 0.000872662 0.000323112 -0.000221614 11 1 0.000235588 0.000199090 -0.000171944 12 1 -0.000446273 -0.000184761 0.000574707 13 1 -0.001193666 -0.000428018 0.000500998 14 1 0.000843033 0.000323751 -0.000509498 15 1 0.000815466 -0.000327381 -0.000496553 16 1 -0.001161341 0.000432400 0.000485432 ------------------------------------------------------------------- Cartesian Forces: Max 0.015773866 RMS 0.005053462 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 = 0.000019210 at pt 46 Maximum DWI gradient std dev = 0.030289467 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237403 0.693941 -0.285767 2 6 0 -0.317949 1.401420 0.505606 3 6 0 1.451680 0.706413 -0.237037 4 6 0 1.451272 -0.707248 -0.237146 5 6 0 -0.318924 -1.401285 0.505630 6 6 0 -1.237853 -0.693176 -0.285753 7 1 0 -1.831215 1.228868 -1.025690 8 1 0 -0.230369 2.475254 0.399561 9 1 0 1.341293 1.236877 -1.175959 10 1 0 1.340486 -1.237557 -1.176095 11 1 0 -0.231982 -2.475162 0.399537 12 1 0 -1.832018 -1.227718 -1.025678 13 1 0 -0.065493 -1.049084 1.501946 14 1 0 2.032026 -1.241625 0.505354 15 1 0 2.032949 1.240306 0.505412 16 1 0 -0.065037 1.049087 1.502011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404348 0.000000 3 C 2.689554 2.041113 0.000000 4 C 3.032271 2.851018 1.413662 0.000000 5 C 2.420720 2.802705 2.851138 2.041322 0.000000 6 C 1.387117 2.420703 3.032295 2.689601 1.404328 7 H 1.089149 2.159772 3.416479 3.891666 3.398481 8 H 2.157978 1.082606 2.522567 3.655357 3.879001 9 H 2.781528 2.368084 1.084044 2.161732 3.541745 10 H 3.341987 3.541571 2.161762 1.084031 2.368258 11 H 3.394661 3.878985 3.655457 2.522742 1.082601 12 H 2.143317 3.398470 3.891721 3.416528 2.159742 13 H 2.758156 2.657328 2.899594 2.332781 1.086701 14 H 3.880909 3.536674 2.163977 1.083578 2.356365 15 H 3.408766 2.356413 1.083580 2.163957 3.536850 16 H 2.167192 1.086704 2.332840 2.899754 2.657359 6 7 8 9 10 6 C 0.000000 7 H 2.143325 0.000000 8 H 3.394647 2.479420 0.000000 9 H 3.342090 3.176075 2.546756 0.000000 10 H 2.781527 4.020642 4.328423 2.474434 0.000000 11 H 2.157978 4.278861 4.950416 4.328581 2.546947 12 H 1.089154 2.456586 4.278853 4.020785 3.176083 13 H 2.167248 3.833507 3.696403 3.791548 3.030544 14 H 3.408629 4.834466 4.352564 3.073580 1.818107 15 H 3.881036 4.156461 2.580487 1.818078 3.073560 16 H 2.758093 3.088847 1.810161 3.030603 3.791634 11 12 13 14 15 11 H 0.000000 12 H 2.479409 0.000000 13 H 1.810172 3.088916 0.000000 14 H 2.580416 4.156331 2.330204 0.000000 15 H 4.352680 4.834599 3.261571 2.481931 0.000000 16 H 3.696437 3.833442 2.098171 3.261649 2.330519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261413 3.9383193 2.4886763 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2413481102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000203 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000055 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) = 0.107299971511 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-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 -0.004026127 -0.010455696 -0.005165957 2 6 0.032873256 -0.007860039 -0.007411912 3 6 -0.029459841 0.016263234 0.012070689 4 6 -0.029470604 -0.016245144 0.012083693 5 6 0.032887213 0.007840676 -0.007417862 6 6 -0.004028413 0.010456270 -0.005165977 7 1 -0.001041737 0.000453051 0.001255006 8 1 0.000487725 -0.000406773 -0.000361738 9 1 0.001762100 -0.000638766 -0.000542382 10 1 0.001761217 0.000637649 -0.000541652 11 1 0.000484877 0.000406548 -0.000360163 12 1 -0.001043278 -0.000452181 0.001255400 13 1 -0.002371040 -0.000875354 0.001122146 14 1 0.001775839 0.000648165 -0.000973542 15 1 0.001766543 -0.000647468 -0.000966493 16 1 -0.002357729 0.000875830 0.001120745 ------------------------------------------------------------------- Cartesian Forces: Max 0.032887213 RMS 0.010503026 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 = 0.000013457 at pt 17 Maximum DWI gradient std dev = 0.010496758 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52257 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239502 0.688580 -0.288495 2 6 0 -0.300580 1.397321 0.501582 3 6 0 1.436086 0.714939 -0.230609 4 6 0 1.435672 -0.715765 -0.230713 5 6 0 -0.301549 -1.397197 0.501602 6 6 0 -1.239953 -0.687815 -0.288481 7 1 0 -1.838150 1.231935 -1.017656 8 1 0 -0.227352 2.472912 0.397320 9 1 0 1.352178 1.233017 -1.179770 10 1 0 1.351365 -1.233704 -1.179901 11 1 0 -0.228974 -2.472822 0.397301 12 1 0 -1.838961 -1.230780 -1.017644 13 1 0 -0.080076 -1.054423 1.509511 14 1 0 2.043509 -1.237743 0.499645 15 1 0 2.044385 1.236423 0.499730 16 1 0 -0.079561 1.054433 1.509561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417078 0.000000 3 C 2.676345 2.004435 0.000000 4 C 3.021933 2.831247 1.430704 0.000000 5 C 2.419602 2.794518 2.831365 2.004637 0.000000 6 C 1.376395 2.419589 3.021962 2.676394 1.417059 7 H 1.088711 2.167846 3.406956 3.889823 3.403179 8 H 2.163014 1.083111 2.500358 3.650716 3.872224 9 H 2.794206 2.363376 1.084597 2.169200 3.532683 10 H 3.346995 3.532506 2.169226 1.084586 2.363537 11 H 3.389092 3.872210 3.650824 2.500540 1.083104 12 H 2.138913 3.403171 3.889882 3.407010 2.167819 13 H 2.759557 2.659998 2.908163 2.332502 1.087394 14 H 3.887165 3.526800 2.171452 1.084136 2.350473 15 H 3.421308 2.350479 1.084144 2.171432 3.526948 16 H 2.170788 1.087402 2.332517 2.908279 2.660028 6 7 8 9 10 6 C 0.000000 7 H 2.138920 0.000000 8 H 3.389082 2.477267 0.000000 9 H 3.347108 3.194444 2.553324 0.000000 10 H 2.794200 4.034688 4.326543 2.466721 0.000000 11 H 2.163013 4.279811 4.945734 4.326712 2.553518 12 H 1.088715 2.462715 4.279805 4.034841 3.194451 13 H 2.170827 3.834688 3.701452 3.809982 3.051902 14 H 3.421211 4.844460 4.351579 3.066436 1.816578 15 H 3.887266 4.168520 2.588471 1.816558 3.066425 16 H 2.759509 3.083986 1.808592 3.051929 3.810030 11 12 13 14 15 11 H 0.000000 12 H 2.477256 0.000000 13 H 1.808601 3.084038 0.000000 14 H 2.588450 4.168428 2.358612 0.000000 15 H 4.351683 4.844573 3.283438 2.474166 0.000000 16 H 3.701483 3.834638 2.108856 3.283509 2.358819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373813 3.9731336 2.5035592 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3275403845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000156 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.100380453445 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004973965 -0.012417299 -0.006884324 2 6 0.046250631 -0.011430539 -0.011337186 3 6 -0.041935910 0.021955172 0.017441729 4 6 -0.041949851 -0.021930405 0.017450766 5 6 0.046262603 0.011403447 -0.011343351 6 6 -0.004973676 0.012419070 -0.006885357 7 1 -0.001585539 0.000715365 0.001897985 8 1 0.000729552 -0.000572208 -0.000533607 9 1 0.002316837 -0.000965919 -0.000666320 10 1 0.002316149 0.000964363 -0.000665708 11 1 0.000729040 0.000571802 -0.000532945 12 1 -0.001586895 -0.000714085 0.001897959 13 1 -0.003184853 -0.001237904 0.001425615 14 1 0.002384670 0.000977963 -0.001345927 15 1 0.002376922 -0.000978550 -0.001342126 16 1 -0.003175714 0.001239728 0.001422798 ------------------------------------------------------------------- Cartesian Forces: Max 0.046262603 RMS 0.014729026 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 = 0.000021099 at pt 28 Maximum DWI gradient std dev = 0.006506443 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78386 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241247 0.684228 -0.291021 2 6 0 -0.283114 1.392945 0.497104 3 6 0 1.420136 0.723016 -0.223929 4 6 0 1.419717 -0.723832 -0.224031 5 6 0 -0.284079 -1.392831 0.497123 6 6 0 -1.241697 -0.683463 -0.291008 7 1 0 -1.845534 1.235336 -1.008871 8 1 0 -0.223844 2.470349 0.394811 9 1 0 1.362099 1.228636 -1.182723 10 1 0 1.361283 -1.229329 -1.182852 11 1 0 -0.225466 -2.470261 0.394795 12 1 0 -1.846351 -1.234174 -1.008858 13 1 0 -0.093885 -1.059856 1.515805 14 1 0 2.054003 -1.233330 0.493886 15 1 0 2.054849 1.232005 0.493984 16 1 0 -0.093337 1.059875 1.515844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428790 0.000000 3 C 2.662512 1.967170 0.000000 4 C 3.011287 2.810768 1.446848 0.000000 5 C 2.418991 2.785776 2.810885 1.967369 0.000000 6 C 1.367691 2.418981 3.011319 2.662562 1.428771 7 H 1.088205 2.175766 3.397530 3.887953 3.407847 8 H 2.166958 1.083871 2.477637 3.645141 3.865004 9 H 2.805160 2.357020 1.085497 2.175900 3.521912 10 H 3.351154 3.521735 2.175925 1.085486 2.357173 11 H 3.384222 3.864991 3.645250 2.477819 1.083865 12 H 2.135815 3.407842 3.888013 3.397588 2.175740 13 H 2.760958 2.662666 2.915059 2.330436 1.088467 14 H 3.892529 3.515600 2.178149 1.085040 2.343518 15 H 3.432280 2.343499 1.085048 2.178127 3.515730 16 H 2.173378 1.088477 2.330426 2.915151 2.662694 6 7 8 9 10 6 C 0.000000 7 H 2.135822 0.000000 8 H 3.384214 2.474967 0.000000 9 H 3.351273 3.212348 2.558453 0.000000 10 H 2.805150 4.048274 4.323109 2.457965 0.000000 11 H 2.166956 4.280928 4.940611 4.323281 2.558643 12 H 1.088209 2.469509 4.280924 4.048433 3.212354 13 H 2.173411 3.835384 3.706193 3.826112 3.070666 14 H 3.432208 4.853759 4.349212 3.057944 1.814201 15 H 3.892615 4.179901 2.595337 1.814183 3.057937 16 H 2.760918 3.078176 1.806429 3.070673 3.826138 11 12 13 14 15 11 H 0.000000 12 H 2.474959 0.000000 13 H 1.806439 3.078222 0.000000 14 H 2.595342 4.179833 2.384918 0.000000 15 H 4.349305 4.853858 3.303605 2.465335 0.000000 16 H 3.706220 3.835340 2.119730 3.303672 2.385064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500421 4.0103810 2.5189101 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4349993594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000087 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) = 0.916057652648E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004801197 -0.011851861 -0.007530044 2 6 0.054793945 -0.014253226 -0.014757412 3 6 -0.050493323 0.024490780 0.021331643 4 6 -0.050509593 -0.024462290 0.021339836 5 6 0.054807532 0.014221843 -0.014763142 6 6 -0.004800576 0.011853962 -0.007531500 7 1 -0.001975566 0.000927803 0.002428566 8 1 0.001000880 -0.000720537 -0.000702342 9 1 0.002450612 -0.001254316 -0.000578163 10 1 0.002450162 0.001252525 -0.000577623 11 1 0.001001526 0.000720151 -0.000702166 12 1 -0.001976905 -0.000926227 0.002428407 13 1 -0.003514392 -0.001459969 0.001374088 14 1 0.002540211 0.001270514 -0.001567251 15 1 0.002533633 -0.001271251 -0.001564515 16 1 -0.003506950 0.001462098 0.001371618 ------------------------------------------------------------------- Cartesian Forces: Max 0.054807532 RMS 0.017435706 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 = 0.000018841 at pt 45 Maximum DWI gradient std dev = 0.004533729 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04514 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242605 0.680806 -0.293325 2 6 0 -0.265606 1.388284 0.492151 3 6 0 1.403853 0.730566 -0.217001 4 6 0 1.403428 -0.731373 -0.217101 5 6 0 -0.266566 -1.388180 0.492168 6 6 0 -1.243054 -0.680040 -0.293312 7 1 0 -1.853238 1.239036 -0.999341 8 1 0 -0.219701 2.467547 0.391967 9 1 0 1.370785 1.223779 -1.184725 10 1 0 1.369969 -1.224479 -1.184852 11 1 0 -0.221320 -2.467461 0.391950 12 1 0 -1.854059 -1.237868 -0.999329 13 1 0 -0.106638 -1.065273 1.520712 14 1 0 2.063211 -1.228431 0.488207 15 1 0 2.064035 1.227104 0.488313 16 1 0 -0.106064 1.065300 1.520741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439453 0.000000 3 C 2.648026 1.929400 0.000000 4 C 3.000258 2.789563 1.461939 0.000000 5 C 2.418750 2.776464 2.789678 1.929595 0.000000 6 C 1.360846 2.418744 3.000292 2.648077 1.439434 7 H 1.087636 2.183437 3.388102 3.885908 3.412387 8 H 2.169885 1.084875 2.454359 3.638489 3.857314 9 H 2.814111 2.348777 1.086665 2.181738 3.509305 10 H 3.354172 3.509128 2.181762 1.086654 2.348923 11 H 3.379971 3.857301 3.638596 2.454536 1.084867 12 H 2.133923 3.412385 3.885970 3.388162 2.183413 13 H 2.762235 2.665174 2.919977 2.326323 1.089839 14 H 3.896716 3.502942 2.183973 1.086204 2.335251 15 H 3.441405 2.335214 1.086213 2.183951 3.503060 16 H 2.174948 1.089848 2.326295 2.920051 2.665199 6 7 8 9 10 6 C 0.000000 7 H 2.133928 0.000000 8 H 3.379965 2.472533 0.000000 9 H 3.354296 3.229385 2.561750 0.000000 10 H 2.814098 4.061081 4.317924 2.448258 0.000000 11 H 2.169885 4.282168 4.935008 4.318096 2.561934 12 H 1.087639 2.476903 4.282164 4.061244 3.229390 13 H 2.174978 3.835507 3.710481 3.839522 3.086388 14 H 3.441351 4.862074 4.345251 3.048194 1.811002 15 H 3.896791 4.190261 2.600661 1.810984 3.048191 16 H 2.762199 3.071419 1.803703 3.086381 3.839531 11 12 13 14 15 11 H 0.000000 12 H 2.472528 0.000000 13 H 1.803714 3.071462 0.000000 14 H 2.600681 4.190210 2.408512 0.000000 15 H 4.345335 4.862163 3.321545 2.455535 0.000000 16 H 3.710505 3.835469 2.130573 3.321609 2.408614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644926 4.0503665 2.5348857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5674599189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.817275246702E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003914355 -0.010034231 -0.007434488 2 6 0.059507667 -0.016348279 -0.017601004 3 6 -0.055825015 0.024742317 0.023956000 4 6 -0.055843218 -0.024712166 0.023964339 5 6 0.059524040 0.016315269 -0.017606807 6 6 -0.003914337 0.010036109 -0.007436127 7 1 -0.002219506 0.001085895 0.002845543 8 1 0.001281372 -0.000844968 -0.000864335 9 1 0.002276375 -0.001479490 -0.000366500 10 1 0.002276137 0.001477666 -0.000365996 11 1 0.001282744 0.000844552 -0.000864482 12 1 -0.002220871 -0.001084141 0.002845355 13 1 -0.003473805 -0.001558720 0.001109589 14 1 0.002367961 0.001498256 -0.001645369 15 1 0.002362242 -0.001498886 -0.001643235 16 1 -0.003467431 0.001560817 0.001107516 ------------------------------------------------------------------- Cartesian Forces: Max 0.059524040 RMS 0.018978174 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 = 0.000014016 at pt 45 Maximum DWI gradient std dev = 0.003306646 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30641 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243572 0.678175 -0.295406 2 6 0 -0.248110 1.383367 0.486733 3 6 0 1.387286 0.737557 -0.209842 4 6 0 1.386855 -0.738356 -0.209939 5 6 0 -0.249064 -1.383272 0.486748 6 6 0 -1.244021 -0.677408 -0.295393 7 1 0 -1.861154 1.242993 -0.989068 8 1 0 -0.214842 2.464512 0.388738 9 1 0 1.378052 1.218511 -1.185762 10 1 0 1.377234 -1.219217 -1.185888 11 1 0 -0.216455 -2.464427 0.388721 12 1 0 -1.861981 -1.241819 -0.989057 13 1 0 -0.118125 -1.070587 1.524209 14 1 0 2.070943 -1.223120 0.482751 15 1 0 2.071748 1.221790 0.482863 16 1 0 -0.117531 1.070621 1.524232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449131 0.000000 3 C 2.632918 1.891244 0.000000 4 C 2.988814 2.767701 1.475913 0.000000 5 C 2.418754 2.766639 2.767814 1.891434 0.000000 6 C 1.355583 2.418751 2.988850 2.632969 1.449113 7 H 1.087012 2.190800 3.378612 3.883600 3.416744 8 H 2.171944 1.086087 2.430532 3.630731 3.849185 9 H 2.820923 2.338550 1.088036 2.186695 3.494863 10 H 3.355842 3.494688 2.186717 1.088024 2.338690 11 H 3.376232 3.849172 3.630835 2.430703 1.086079 12 H 2.133063 3.416743 3.883663 3.378673 2.190778 13 H 2.763295 2.667422 2.922769 2.320045 1.091441 14 H 3.899545 3.488810 2.188910 1.087562 2.325532 15 H 3.448560 2.325481 1.087572 2.188887 3.488916 16 H 2.175561 1.091451 2.320004 2.922827 2.667445 6 7 8 9 10 6 C 0.000000 7 H 2.133068 0.000000 8 H 3.376227 2.469980 0.000000 9 H 3.355970 3.245265 2.562983 0.000000 10 H 2.820907 4.072884 4.310919 2.437728 0.000000 11 H 2.171944 4.283492 4.928940 4.311088 2.563159 12 H 1.087015 2.484813 4.283489 4.073049 3.245268 13 H 2.175589 3.835019 3.714240 3.849994 3.098841 14 H 3.448521 4.869225 4.339617 3.037366 1.807097 15 H 3.899611 4.199375 2.604172 1.807080 3.037367 16 H 2.763263 3.063758 1.800486 3.098823 3.849991 11 12 13 14 15 11 H 0.000000 12 H 2.469979 0.000000 13 H 1.800498 3.063798 0.000000 14 H 2.604203 4.199340 2.428975 0.000000 15 H 4.339693 4.869306 3.336906 2.444910 0.000000 16 H 3.714261 3.834984 2.141208 3.336966 2.429042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809135 4.0931862 2.5515515 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7266378833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.712822515584E-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=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002709090 -0.007931883 -0.006939064 2 6 0.061461145 -0.017729876 -0.019814952 3 6 -0.058676286 0.023635152 0.025569081 4 6 -0.058696257 -0.023604899 0.025578075 5 6 0.061480811 0.017697145 -0.019821256 6 6 -0.002709804 0.007933273 -0.006940742 7 1 -0.002347518 0.001193281 0.003165956 8 1 0.001545337 -0.000936914 -0.001013192 9 1 0.001919316 -0.001638117 -0.000109165 10 1 0.001919233 0.001636381 -0.000108663 11 1 0.001547189 0.000936453 -0.001013564 12 1 -0.002348907 -0.001191448 0.003165791 13 1 -0.003197214 -0.001568817 0.000751118 14 1 0.002004345 0.001655494 -0.001610293 15 1 0.001999362 -0.001655924 -0.001608573 16 1 -0.003191662 0.001570699 0.000749442 ------------------------------------------------------------------- Cartesian Forces: Max 0.061480811 RMS 0.019695419 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 = 0.000010196 at pt 45 Maximum DWI gradient std dev = 0.002477841 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56768 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244162 0.676179 -0.297277 2 6 0 -0.230674 1.378239 0.480874 3 6 0 1.370492 0.743992 -0.202474 4 6 0 1.370056 -0.744782 -0.202568 5 6 0 -0.231623 -1.378154 0.480887 6 6 0 -1.244612 -0.675412 -0.297265 7 1 0 -1.869209 1.247169 -0.978040 8 1 0 -0.209237 2.461275 0.385094 9 1 0 1.383812 1.212894 -1.185884 10 1 0 1.382995 -1.213606 -1.186007 11 1 0 -0.210843 -2.461192 0.385075 12 1 0 -1.870040 -1.245989 -0.978030 13 1 0 -0.128231 -1.075747 1.526354 14 1 0 2.077118 -1.217473 0.477640 15 1 0 2.077907 1.216143 0.477757 16 1 0 -0.127620 1.075786 1.526371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457932 0.000000 3 C 2.617250 1.852827 0.000000 4 C 2.976950 2.745296 1.488774 0.000000 5 C 2.418896 2.756394 2.745406 1.853009 0.000000 6 C 1.351591 2.418895 2.976988 2.617301 1.457914 7 H 1.086348 2.197819 3.369028 3.880987 3.420889 8 H 2.173308 1.087474 2.406209 3.621922 3.840690 9 H 2.825585 2.326368 1.089560 2.190797 3.478690 10 H 3.356051 3.478517 2.190818 1.089549 2.326500 11 H 3.372898 3.840677 3.622021 2.406372 1.087466 12 H 2.133044 3.420891 3.881051 3.369090 2.197798 13 H 2.764086 2.669376 2.923433 2.311616 1.093225 14 H 3.900937 3.473275 2.192993 1.089062 2.314327 15 H 3.453749 2.314267 1.089072 2.192971 3.473372 16 H 2.175326 1.093234 2.311565 2.923479 2.669396 6 7 8 9 10 6 C 0.000000 7 H 2.133048 0.000000 8 H 3.372895 2.467325 0.000000 9 H 3.356181 3.259834 2.562076 0.000000 10 H 2.825567 4.083563 4.302129 2.426500 0.000000 11 H 2.173309 4.284880 4.922468 4.302295 2.562243 12 H 1.086351 2.493158 4.284878 4.083731 3.259837 13 H 2.175352 3.833918 3.717467 3.857509 3.108007 14 H 3.453721 4.875137 4.332341 3.025668 1.802649 15 H 3.900996 4.207141 2.605758 1.802631 3.025673 16 H 2.764057 3.055255 1.796874 3.107982 3.857495 11 12 13 14 15 11 H 0.000000 12 H 2.467327 0.000000 13 H 1.796887 3.055293 0.000000 14 H 2.605795 4.207118 2.446109 0.000000 15 H 4.332408 4.875212 3.349531 2.433616 0.000000 16 H 3.717485 3.833887 2.151533 3.349589 2.446148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993422 4.1387953 2.5689072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9126984576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.606497588009E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001431767 -0.006016353 -0.006256926 2 6 0.061346682 -0.018415020 -0.021366989 3 6 -0.059538925 0.021763965 0.026336484 4 6 -0.059560646 -0.021734876 0.026346417 5 6 0.061369812 0.018383993 -0.021374136 6 6 -0.001433007 0.006017165 -0.006258567 7 1 -0.002386895 0.001255263 0.003404761 8 1 0.001771765 -0.000991209 -0.001144312 9 1 0.001475182 -0.001735372 0.000143161 10 1 0.001475199 0.001733788 0.000143696 11 1 0.001773933 0.000990701 -0.001144853 12 1 -0.002388275 -0.001253423 0.003404655 13 1 -0.002787527 -0.001521245 0.000375310 14 1 0.001550730 0.001745494 -0.001492062 15 1 0.001546437 -0.001745704 -0.001490655 16 1 -0.002782697 0.001522833 0.000374016 ------------------------------------------------------------------- Cartesian Forces: Max 0.061369812 RMS 0.019788429 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= -0.0038913430 Current lowest Hessian eigenvalue = 0.0003099628 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007940 at pt 45 Maximum DWI gradient std dev = 0.001968819 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82897 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244396 0.674670 -0.298957 2 6 0 -0.213341 1.372959 0.474610 3 6 0 1.353530 0.749889 -0.194920 4 6 0 1.353087 -0.750671 -0.195011 5 6 0 -0.214282 -1.372882 0.474620 6 6 0 -1.244847 -0.673904 -0.298945 7 1 0 -1.877363 1.251532 -0.966217 8 1 0 -0.202892 2.457883 0.381000 9 1 0 1.388065 1.206973 -1.185177 10 1 0 1.387248 -1.207690 -1.185299 11 1 0 -0.204491 -2.457801 0.380979 12 1 0 -1.878198 -1.250346 -0.966206 13 1 0 -0.136926 -1.080742 1.527248 14 1 0 2.081742 -1.211558 0.472969 15 1 0 2.082518 1.210227 0.473091 16 1 0 -0.136300 1.080786 1.527261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465977 0.000000 3 C 2.601096 1.814268 0.000000 4 C 2.964679 2.722479 1.500560 0.000000 5 C 2.419097 2.745841 2.722586 1.814441 0.000000 6 C 1.348574 2.419099 2.964720 2.601145 1.465960 7 H 1.085657 2.204471 3.359347 3.878064 3.424821 8 H 2.174148 1.089005 2.381465 3.612157 3.831925 9 H 2.828177 2.312346 1.091204 2.194088 3.460938 10 H 3.354763 3.460770 2.194106 1.091193 2.312470 11 H 3.369880 3.831914 3.612251 2.381618 1.088997 12 H 2.133686 3.424825 3.878129 3.359408 2.204453 13 H 2.764595 2.671055 2.922076 2.301143 1.095151 14 H 3.900887 3.456462 2.196279 1.090666 2.301685 15 H 3.457056 2.301619 1.090676 2.196258 3.456550 16 H 2.174369 1.095160 2.301085 2.922111 2.671071 6 7 8 9 10 6 C 0.000000 7 H 2.133689 0.000000 8 H 3.369878 2.464574 0.000000 9 H 3.354896 3.273064 2.559069 0.000000 10 H 2.828157 4.093098 4.291650 2.414663 0.000000 11 H 2.174150 4.286326 4.915684 4.291811 2.559225 12 H 1.085660 2.501878 4.286324 4.093267 3.273066 13 H 2.174394 3.832230 3.720228 3.862186 3.114022 14 H 3.457038 4.879813 4.323517 3.013291 1.797829 15 H 3.900941 4.213545 2.605422 1.797812 3.013300 16 H 2.764569 3.045962 1.792971 3.113990 3.862163 11 12 13 14 15 11 H 0.000000 12 H 2.464580 0.000000 13 H 1.792983 3.045999 0.000000 14 H 2.605464 4.213532 2.459899 0.000000 15 H 4.323577 4.879884 3.359422 2.421784 0.000000 16 H 3.720243 3.832201 2.161528 3.359476 2.459915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197156 4.1870712 2.5869068 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1248184428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000069 0.000000 0.000206 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501252305286E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217599 -0.004443920 -0.005500589 2 6 0.059538444 -0.018416046 -0.022230722 3 6 -0.058680409 0.019452249 0.026342393 4 6 -0.058703856 -0.019425372 0.026353386 5 6 0.059564963 0.018387834 -0.022238956 6 6 -0.000219009 0.004444178 -0.005502144 7 1 -0.002358192 0.001276842 0.003570700 8 1 0.001945114 -0.001004708 -0.001254693 9 1 0.001011755 -0.001778759 0.000360464 10 1 0.001011815 0.001777338 0.000361056 11 1 0.001947472 0.001004180 -0.001255356 12 1 -0.002359526 -0.001275055 0.003570669 13 1 -0.002317150 -0.001440224 0.000027901 14 1 0.001076401 0.001774473 -0.001316117 15 1 0.001072781 -0.001774500 -0.001314976 16 1 -0.002313002 0.001441490 0.000026983 ------------------------------------------------------------------- Cartesian Forces: Max 0.059564963 RMS 0.019354621 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 = 0.000006798 at pt 67 Maximum DWI gradient std dev = 0.001661911 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09026 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244297 0.673527 -0.300468 2 6 0 -0.196146 1.367587 0.467968 3 6 0 1.336450 0.755270 -0.187201 4 6 0 1.336000 -0.756045 -0.187288 5 6 0 -0.197079 -1.367518 0.467976 6 6 0 -1.244748 -0.672760 -0.300457 7 1 0 -1.885616 1.256068 -0.953512 8 1 0 -0.195819 2.454389 0.376410 9 1 0 1.390869 1.200763 -1.183747 10 1 0 1.390052 -1.201485 -1.183866 11 1 0 -0.197409 -2.454309 0.376386 12 1 0 -1.886457 -1.254875 -0.953502 13 1 0 -0.144244 -1.085605 1.527014 14 1 0 2.084877 -1.205417 0.468810 15 1 0 2.085642 1.204086 0.468936 16 1 0 -0.143605 1.085654 1.527024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473376 0.000000 3 C 2.584524 1.775677 0.000000 4 C 2.952019 2.699378 1.511315 0.000000 5 C 2.419305 2.735105 2.699481 1.775838 0.000000 6 C 1.346286 2.419309 2.952063 2.584570 1.473360 7 H 1.084948 2.210736 3.349588 3.874856 3.428555 8 H 2.174613 1.090652 2.356377 3.601543 3.823004 9 H 2.828827 2.296652 1.092945 2.196597 3.441778 10 H 3.351993 3.441615 2.196612 1.092935 2.296767 11 H 3.367115 3.822993 3.601632 2.356517 1.090644 12 H 2.134843 3.428562 3.874923 3.349648 2.210721 13 H 2.764842 2.672531 2.918871 2.288791 1.097190 14 H 3.899438 3.438519 2.198815 1.092345 2.287707 15 H 3.458608 2.287638 1.092355 2.198796 3.438598 16 H 2.172810 1.097199 2.288729 2.918895 2.672544 6 7 8 9 10 6 C 0.000000 7 H 2.134846 0.000000 8 H 3.367114 2.461723 0.000000 9 H 3.352128 3.285030 2.554065 0.000000 10 H 2.828804 4.101540 4.279587 2.402248 0.000000 11 H 2.174616 4.287840 4.908699 4.279743 2.554210 12 H 1.084950 2.510943 4.287839 4.101711 3.285031 13 H 2.172832 3.829989 3.722648 3.864230 3.117108 14 H 3.458598 4.883311 4.313270 3.000382 1.792801 15 H 3.899488 4.218643 2.603245 1.792785 3.000395 16 H 2.764819 3.035903 1.788876 3.117072 3.864199 11 12 13 14 15 11 H 0.000000 12 H 2.461732 0.000000 13 H 1.788888 3.035937 0.000000 14 H 2.603287 4.218638 2.470452 0.000000 15 H 4.313321 4.883378 3.366690 2.409502 0.000000 16 H 3.722661 3.829963 2.171259 3.366742 2.470449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419159 4.2378662 2.6054785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616982661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000108 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.399674197694E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000858922 -0.003219682 -0.004723306 2 6 0.056199214 -0.017730125 -0.022372128 3 6 -0.056206514 0.016855543 0.025611899 4 6 -0.056231509 -0.016831798 0.025623920 5 6 0.056228762 0.017705652 -0.022381569 6 6 0.000857709 0.003219470 -0.004724749 7 1 -0.002275877 0.001261406 0.003666533 8 1 0.002053797 -0.000975148 -0.001342229 9 1 0.000576253 -0.001774986 0.000525896 10 1 0.000576313 0.001773709 0.000526559 11 1 0.002056242 0.000974628 -0.001342979 12 1 -0.002277117 -0.001259722 0.003666587 13 1 -0.001836279 -0.001344029 -0.000264519 14 1 0.000627919 0.001748695 -0.001102871 15 1 0.000624963 -0.001748601 -0.001101965 16 1 -0.001832798 0.001344989 -0.000265080 ------------------------------------------------------------------- Cartesian Forces: Max 0.056231509 RMS 0.018427222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006511 at pt 29 Maximum DWI gradient std dev = 0.001489990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35155 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243878 0.672650 -0.301830 2 6 0 -0.179126 1.362192 0.460972 3 6 0 1.319298 0.760146 -0.179329 4 6 0 1.318840 -0.760914 -0.179413 5 6 0 -0.180049 -1.362130 0.460977 6 6 0 -1.244329 -0.671883 -0.301819 7 1 0 -1.894019 1.260779 -0.939771 8 1 0 -0.188018 2.450859 0.371240 9 1 0 1.392321 1.194243 -1.181698 10 1 0 1.391504 -1.194969 -1.181815 11 1 0 -0.189599 -2.450781 0.371214 12 1 0 -1.894863 -1.259580 -0.939761 13 1 0 -0.150265 -1.090421 1.525772 14 1 0 2.086617 -1.199065 0.465218 15 1 0 2.087372 1.197734 0.465347 16 1 0 -0.149614 1.090473 1.525781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480214 0.000000 3 C 2.567593 1.737159 0.000000 4 C 2.938982 2.676112 1.521060 0.000000 5 C 2.419491 2.724323 2.676209 1.737305 0.000000 6 C 1.344533 2.419498 2.939029 2.567634 1.480199 7 H 1.084227 2.216579 3.339807 3.871414 3.432119 8 H 2.174831 1.092395 2.331017 3.590171 3.814053 9 H 2.827680 2.279478 1.094768 2.198321 3.421370 10 H 3.347777 3.421214 2.198333 1.094758 2.279581 11 H 3.364567 3.814044 3.590254 2.331143 1.092387 12 H 2.136410 3.432127 3.871483 3.339863 2.216567 13 H 2.764875 2.673938 2.914033 2.274753 1.099319 14 H 3.896649 3.419598 2.200620 1.094078 2.272528 15 H 3.458539 2.272461 1.094087 2.200604 3.419667 16 H 2.170749 1.099327 2.274691 2.914048 2.673947 6 7 8 9 10 6 C 0.000000 7 H 2.136413 0.000000 8 H 3.364568 2.458756 0.000000 9 H 3.347915 3.295904 2.547190 0.000000 10 H 2.827654 4.109008 4.266021 2.389212 0.000000 11 H 2.174835 4.289452 4.901640 4.266170 2.547322 12 H 1.084229 2.520359 4.289452 4.109180 3.295903 13 H 2.170769 3.827234 3.724921 3.863892 3.117534 14 H 3.458535 4.885723 4.301714 2.987023 1.787713 15 H 3.896696 4.222535 2.599342 1.787698 2.987039 16 H 2.764854 3.025046 1.784682 3.117496 3.863854 11 12 13 14 15 11 H 0.000000 12 H 2.458768 0.000000 13 H 1.784694 3.025077 0.000000 14 H 2.599382 4.222537 2.477947 0.000000 15 H 4.301757 4.885787 3.371524 2.396799 0.000000 16 H 3.724930 3.827210 2.180894 3.371573 2.477929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658003 4.2910401 2.6245341 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218840785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.304282407597E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001750738 -0.002290890 -0.003945190 2 6 0.051356346 -0.016334409 -0.021743316 3 6 -0.052108154 0.014033967 0.024128189 4 6 -0.052134192 -0.014014142 0.024141015 5 6 0.051388167 0.016314428 -0.021753907 6 6 0.001750071 0.002290339 -0.003946512 7 1 -0.002149578 0.001209968 0.003689258 8 1 0.002088290 -0.000900307 -0.001405157 9 1 0.000201823 -0.001728198 0.000630319 10 1 0.000201850 0.001727023 0.000631048 11 1 0.002090724 0.000899832 -0.001405955 12 1 -0.002150674 -0.001208434 0.003689398 13 1 -0.001380078 -0.001246421 -0.000486721 14 1 0.000237113 0.001672597 -0.000868102 15 1 0.000234807 -0.001672464 -0.000867419 16 1 -0.001377252 0.001247110 -0.000486948 ------------------------------------------------------------------- Cartesian Forces: Max 0.052134192 RMS 0.016999777 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001432061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61285 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243142 0.671967 -0.303058 2 6 0 -0.162325 1.356862 0.453625 3 6 0 1.302120 0.764504 -0.171309 4 6 0 1.301652 -0.765265 -0.171388 5 6 0 -0.163237 -1.356806 0.453626 6 6 0 -1.243593 -0.671200 -0.303047 7 1 0 -1.902687 1.265690 -0.924724 8 1 0 -0.179454 2.447372 0.365340 9 1 0 1.392537 1.187340 -1.179132 10 1 0 1.391720 -1.188071 -1.179246 11 1 0 -0.181025 -2.447295 0.365310 12 1 0 -1.903536 -1.264485 -0.924712 13 1 0 -0.155105 -1.095341 1.523631 14 1 0 2.087064 -1.192481 0.462248 15 1 0 2.087811 1.191150 0.462379 16 1 0 -0.154443 1.095396 1.523639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486545 0.000000 3 C 2.550349 1.698832 0.000000 4 C 2.925568 2.652790 1.529769 0.000000 5 C 2.419645 2.713668 2.652879 1.698960 0.000000 6 C 1.343167 2.419655 2.925620 2.550384 1.486532 7 H 1.083501 2.221940 3.330106 3.867826 3.435552 8 H 2.174914 1.094212 2.305450 3.578098 3.805236 9 H 2.824875 2.261024 1.096664 2.199199 3.399855 10 H 3.342147 3.399707 2.199207 1.096656 2.261113 11 H 3.362232 3.805228 3.578174 2.305559 1.094204 12 H 2.138322 3.435562 3.867898 3.330157 2.221931 13 H 2.764777 2.675493 2.907808 2.259244 1.101517 14 H 3.892574 3.399849 2.201663 1.095847 2.256310 15 H 3.456977 2.256246 1.095855 2.201651 3.399908 16 H 2.168266 1.101524 2.259185 2.907815 2.675499 6 7 8 9 10 6 C 0.000000 7 H 2.138324 0.000000 8 H 3.362235 2.455640 0.000000 9 H 3.342286 3.305958 2.538548 0.000000 10 H 2.824846 4.115682 4.250974 2.375411 0.000000 11 H 2.174917 4.291219 4.894667 4.251114 2.538665 12 H 1.083503 2.530175 4.291220 4.115856 3.305955 13 H 2.168284 3.823997 3.727338 3.861445 3.115575 14 H 3.456977 4.887168 4.288942 2.973221 1.782702 15 H 3.892618 4.225362 2.593839 1.782688 2.973242 16 H 2.764759 3.013277 1.780484 3.115537 3.861402 11 12 13 14 15 11 H 0.000000 12 H 2.455655 0.000000 13 H 1.780494 3.013304 0.000000 14 H 2.593875 4.225368 2.482598 0.000000 15 H 4.288977 4.887229 3.374162 2.383631 0.000000 16 H 3.727344 3.823975 2.190737 3.374209 2.482568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912139 4.3464798 2.6439670 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9039260377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000179 0.000000 0.000292 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217705945471E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 0.002416862 -0.001590977 -0.003166653 2 6 0.044952988 -0.014186356 -0.020282104 3 6 -0.046294218 0.011000115 0.021844844 4 6 -0.046320260 -0.010984855 0.021857991 5 6 0.044985726 0.014171435 -0.020293514 6 6 0.002417022 0.001590250 -0.003167865 7 1 -0.001984653 0.001120108 0.003629203 8 1 0.002038942 -0.000777650 -0.001441479 9 1 -0.000087234 -0.001638432 0.000668979 10 1 -0.000087248 0.001637316 0.000669759 11 1 0.002041264 0.000777244 -0.001442289 12 1 -0.001985545 -0.001118761 0.003629426 13 1 -0.000973838 -0.001158006 -0.000629540 14 1 -0.000073238 0.001547429 -0.000623878 15 1 -0.000074923 -0.001547342 -0.000623403 16 1 -0.000971649 0.001158482 -0.000629477 ------------------------------------------------------------------- Cartesian Forces: Max 0.046320260 RMS 0.015041311 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509897 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87415 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242076 0.671424 -0.304158 2 6 0 -0.145812 1.351725 0.445902 3 6 0 1.284973 0.768282 -0.163130 4 6 0 1.284496 -0.769038 -0.163204 5 6 0 -0.146711 -1.351673 0.445898 6 6 0 -1.242527 -0.670658 -0.304148 7 1 0 -1.911854 1.270851 -0.907891 8 1 0 -0.170024 2.444043 0.358418 9 1 0 1.391646 1.179910 -1.176135 10 1 0 1.390829 -1.180646 -1.176245 11 1 0 -0.171584 -2.443968 0.358385 12 1 0 -1.912706 -1.269640 -0.907878 13 1 0 -0.158911 -1.100647 1.520666 14 1 0 2.086317 -1.185597 0.459984 15 1 0 2.087057 1.184266 0.460116 16 1 0 -0.158240 1.100703 1.520675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492378 0.000000 3 C 2.532834 1.660865 0.000000 4 C 2.911763 2.629529 1.537320 0.000000 5 C 2.419779 2.703398 2.629609 1.660970 0.000000 6 C 1.342082 2.419791 2.911819 2.532861 1.492368 7 H 1.082778 2.226701 3.320685 3.864240 3.438911 8 H 2.174966 1.096083 2.279738 3.565334 3.796796 9 H 2.820531 2.241495 1.098633 2.199070 3.377343 10 H 3.335100 3.377207 2.199074 1.098626 2.241568 11 H 3.360146 3.796789 3.565401 2.279828 1.096077 12 H 2.140549 3.438922 3.864315 3.320729 2.226697 13 H 2.764681 2.677576 2.900494 2.242500 1.103761 14 H 3.887240 3.379437 2.201832 1.097635 2.239240 15 H 3.454018 2.239184 1.097641 2.201824 3.379483 16 H 2.165408 1.103768 2.242447 2.900494 2.677579 6 7 8 9 10 6 C 0.000000 7 H 2.140551 0.000000 8 H 3.360151 2.452323 0.000000 9 H 3.335241 3.315620 2.528181 0.000000 10 H 2.820497 4.121840 4.234363 2.360557 0.000000 11 H 2.174970 4.293235 4.888011 4.234493 2.528281 12 H 1.082779 2.540490 4.293237 4.122014 3.315613 13 H 2.165423 3.820300 3.730384 3.857188 3.111498 14 H 3.454021 4.887799 4.275006 2.958897 1.777912 15 H 3.887283 4.227319 2.586850 1.777901 2.958922 16 H 2.764665 3.000340 1.776384 3.111463 3.857142 11 12 13 14 15 11 H 0.000000 12 H 2.452341 0.000000 13 H 1.776393 3.000364 0.000000 14 H 2.586878 4.227327 2.484615 0.000000 15 H 4.275031 4.887859 3.374902 2.369863 0.000000 16 H 3.730387 3.820281 2.201349 3.374947 2.484578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179772 4.4041032 2.6636268 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2062942563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000216 0.000000 0.000339 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.142782548905E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002804944 -0.001056971 -0.002373137 2 6 0.036894119 -0.011230806 -0.017917303 3 6 -0.038622803 0.007760099 0.018698216 4 6 -0.038647027 -0.007749805 0.018710827 5 6 0.036925560 0.011221213 -0.017928805 6 6 0.002806141 0.001056276 -0.002374262 7 1 -0.001781757 0.000984181 0.003466898 8 1 0.001893260 -0.000604492 -0.001448204 9 1 -0.000270914 -0.001499645 0.000639906 10 1 -0.000270954 0.001498544 0.000640693 11 1 0.001895353 0.000604174 -0.001448980 12 1 -0.001782381 -0.000983056 0.003467186 13 1 -0.000636737 -0.001087486 -0.000687037 14 1 -0.000285269 0.001369610 -0.000379768 15 1 -0.000286386 -0.001369650 -0.000379485 16 1 -0.000635148 0.001087814 -0.000686746 ------------------------------------------------------------------- Cartesian Forces: Max 0.038647027 RMS 0.012509963 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814508 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13544 # 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 -1.240638 0.670983 -0.305114 2 6 0 -0.129722 1.347023 0.437713 3 6 0 1.267971 0.771329 -0.154757 4 6 0 1.267482 -0.772081 -0.154825 5 6 0 -0.130606 -1.346975 0.437704 6 6 0 -1.241088 -0.670217 -0.305104 7 1 0 -1.921993 1.276337 -0.888372 8 1 0 -0.159502 2.441081 0.349866 9 1 0 1.389812 1.171686 -1.172776 10 1 0 1.388995 -1.172429 -1.172881 11 1 0 -0.161051 -2.441008 0.349827 12 1 0 -1.922849 -1.275120 -0.888357 13 1 0 -0.161885 -1.106906 1.516903 14 1 0 2.084454 -1.178281 0.458596 15 1 0 2.085188 1.176950 0.458729 16 1 0 -0.161207 1.106964 1.516914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497650 0.000000 3 C 2.515114 1.623573 0.000000 4 C 2.897532 2.606508 1.543410 0.000000 5 C 2.419939 2.693998 2.606576 1.623652 0.000000 6 C 1.341201 2.419953 2.897591 2.515131 1.497643 7 H 1.082076 2.230636 3.311963 3.860941 3.442283 8 H 2.175109 1.097984 2.253974 3.551818 3.789185 9 H 2.814748 2.221126 1.100679 2.197594 3.353948 10 H 3.326583 3.353826 2.197593 1.100674 2.221179 11 H 3.358414 3.789180 3.551875 2.254040 1.097979 12 H 2.143106 3.442296 3.861017 3.311998 2.230636 13 H 2.764841 2.680942 2.892525 2.224831 1.106021 14 H 3.880628 3.358597 2.200869 1.099421 2.221573 15 H 3.449722 2.221530 1.099426 2.200866 3.358628 16 H 2.162183 1.106026 2.224788 2.892520 2.680942 6 7 8 9 10 6 C 0.000000 7 H 2.143107 0.000000 8 H 3.358421 2.448722 0.000000 9 H 3.326725 3.325642 2.515984 0.000000 10 H 2.814709 4.127958 4.215929 2.344114 0.000000 11 H 2.175113 4.295662 4.882090 4.216047 2.516064 12 H 1.082076 2.551456 4.295665 4.128132 3.325629 13 H 2.162195 3.816173 3.734996 3.851508 3.105553 14 H 3.449724 4.887852 4.259924 2.943849 1.773532 15 H 3.880668 4.228719 2.578471 1.773523 2.943878 16 H 2.764827 2.985709 1.772533 3.105524 3.851461 11 12 13 14 15 11 H 0.000000 12 H 2.448741 0.000000 13 H 1.772539 2.985728 0.000000 14 H 2.578488 4.228728 2.484180 0.000000 15 H 4.259938 4.887909 3.374177 2.355231 0.000000 16 H 3.734996 3.816155 2.213870 3.374222 2.484138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457978 4.4638196 2.6832248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5266291418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000262 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.825536886248E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002827243 -0.000633954 -0.001532231 2 6 0.027122968 -0.007424503 -0.014588254 3 6 -0.028957645 0.004375435 0.014631008 4 6 -0.028977218 -0.004370118 0.014641747 5 6 0.027149755 0.007420014 -0.014598584 6 6 0.002829564 0.000633555 -0.001533308 7 1 -0.001533657 0.000785360 0.003165231 8 1 0.001631686 -0.000379610 -0.001419785 9 1 -0.000328700 -0.001295969 0.000544364 10 1 -0.000328716 0.001294866 0.000545081 11 1 0.001633397 0.000379378 -0.001420466 12 1 -0.001533946 -0.000784484 0.003165549 13 1 -0.000384439 -0.001042681 -0.000655621 14 1 -0.000383134 0.001128188 -0.000144823 15 1 -0.000383778 -0.001128410 -0.000144711 16 1 -0.000383381 0.001042933 -0.000655198 ------------------------------------------------------------------- Cartesian Forces: Max 0.028977218 RMS 0.009377834 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002627116 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39668 # 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 -1.238754 0.670623 -0.305819 2 6 0 -0.114412 1.343361 0.428806 3 6 0 1.251446 0.773280 -0.146099 4 6 0 1.250946 -0.774030 -0.146161 5 6 0 -0.115280 -1.343315 0.428790 6 6 0 -1.239202 -0.669857 -0.305810 7 1 0 -1.934214 1.282196 -0.864262 8 1 0 -0.147427 2.438990 0.338145 9 1 0 1.387373 1.162167 -1.169081 10 1 0 1.386556 -1.162919 -1.169181 11 1 0 -0.148963 -2.438918 0.338102 12 1 0 -1.935071 -1.280973 -0.864245 13 1 0 -0.164383 -1.115562 1.512253 14 1 0 2.081527 -1.170324 0.458540 15 1 0 2.082257 1.168990 0.458674 16 1 0 -0.163698 1.115622 1.512267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502130 0.000000 3 C 2.497428 1.587790 0.000000 4 C 2.882901 2.584209 1.547310 0.000000 5 C 2.420287 2.686676 2.584262 1.587837 0.000000 6 C 1.340480 2.420301 2.882964 2.497434 1.502126 7 H 1.081456 2.233259 3.305025 3.858625 3.445840 8 H 2.175501 1.099870 2.228437 3.537442 3.783528 9 H 2.807736 2.200325 1.102815 2.194046 3.329955 10 H 3.316553 3.329851 2.194041 1.102812 2.200355 11 H 3.357309 3.783525 3.537487 2.228477 1.099866 12 H 2.146025 3.445853 3.858702 3.305048 2.233263 13 H 2.765884 2.687500 2.884861 2.206838 1.108230 14 H 3.872673 3.337910 2.198231 1.101171 2.203809 15 H 3.444116 2.203782 1.101174 2.198233 3.337924 16 H 2.158519 1.108234 2.206809 2.884854 2.687496 6 7 8 9 10 6 C 0.000000 7 H 2.146025 0.000000 8 H 3.357318 2.444701 0.000000 9 H 3.316692 3.337704 2.501523 0.000000 10 H 2.807690 4.135103 4.195103 2.325087 0.000000 11 H 2.175505 4.298778 4.877909 4.195205 2.501578 12 H 1.081456 2.563169 4.298783 4.135274 3.337683 13 H 2.158527 3.811741 3.743482 3.845198 3.098022 14 H 3.444117 4.887826 4.243805 2.927715 1.769892 15 H 3.872710 4.230251 2.568836 1.769886 2.927748 16 H 2.765872 2.968226 1.769218 3.098001 3.845152 11 12 13 14 15 11 H 0.000000 12 H 2.444720 0.000000 13 H 1.769221 2.968239 0.000000 14 H 2.568837 4.230256 2.481415 0.000000 15 H 4.243805 4.887879 3.372921 2.339314 0.000000 16 H 3.743479 3.811723 2.231183 3.372969 2.481375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738204 4.5251969 2.7019134 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8576620249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000334 0.000000 0.000500 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.399958492548E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002308570 -0.000274653 -0.000579865 2 6 0.015853845 -0.002834019 -0.010322085 3 6 -0.017361376 0.001124805 0.009673289 4 6 -0.017372577 -0.001123870 0.009680346 5 6 0.015871451 0.002833597 -0.010329367 6 6 0.002311845 0.000274898 -0.000580941 7 1 -0.001212835 0.000488291 0.002650111 8 1 0.001220489 -0.000110986 -0.001343841 9 1 -0.000233248 -0.000993711 0.000392240 10 1 -0.000233156 0.000992651 0.000392762 11 1 0.001221606 0.000110821 -0.001344335 12 1 -0.001212727 -0.000487680 0.002650383 13 1 -0.000228997 -0.001030073 -0.000537969 14 1 -0.000352112 0.000800833 0.000068422 15 1 -0.000352434 -0.000801225 0.000068400 16 1 -0.000228344 0.001030319 -0.000537551 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372577 RMS 0.005715300 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 = 0.000008738 at pt 19 Maximum DWI gradient std dev = 0.005017589 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65763 # 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 -1.236507 0.670352 -0.305637 2 6 0 -0.101345 1.342935 0.418390 3 6 0 1.237083 0.773266 -0.137047 4 6 0 1.236575 -0.774017 -0.137103 5 6 0 -0.102198 -1.342888 0.418368 6 6 0 -1.236950 -0.669585 -0.305630 7 1 0 -1.951567 1.287787 -0.831366 8 1 0 -0.133264 2.439534 0.318162 9 1 0 1.385984 1.150679 -1.164861 10 1 0 1.385169 -1.151446 -1.164955 11 1 0 -0.134790 -2.439463 0.318114 12 1 0 -1.952420 -1.286555 -0.831347 13 1 0 -0.167348 -1.131680 1.506283 14 1 0 2.077665 -1.161758 0.461455 15 1 0 2.078391 1.160416 0.461587 16 1 0 -0.166654 1.131745 1.506301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505050 0.000000 3 C 2.481464 1.557056 0.000000 4 C 2.868927 2.565168 1.547283 0.000000 5 C 2.421564 2.685822 2.565203 1.557073 0.000000 6 C 1.339937 2.421578 2.868986 2.481458 1.505048 7 H 1.081169 2.233439 3.303680 3.859700 3.449992 8 H 2.176298 1.101633 2.204885 3.522873 3.783876 9 H 2.801149 2.180779 1.104995 2.187022 3.307442 10 H 3.306140 3.307362 2.187016 1.104995 2.180785 11 H 3.357648 3.783875 3.522901 2.204898 1.101631 12 H 2.149043 3.450005 3.859772 3.303688 2.233446 13 H 2.770104 2.703994 2.881281 2.190808 1.110141 14 H 3.863779 3.320154 2.192965 1.102745 2.187800 15 H 3.437637 2.187791 1.102746 2.192970 3.320146 16 H 2.154202 1.110142 2.190794 2.881277 2.703989 6 7 8 9 10 6 C 0.000000 7 H 2.149042 0.000000 8 H 3.357657 2.440115 0.000000 9 H 3.306270 3.356972 2.483670 0.000000 10 H 2.801096 4.146678 4.171380 2.302125 0.000000 11 H 2.176300 4.302834 4.878998 4.171461 2.483698 12 H 1.081169 2.574342 4.302840 4.146839 3.356940 13 H 2.154207 3.808131 3.763823 3.841486 3.089695 14 H 3.437634 4.889413 4.228243 2.910445 1.767729 15 H 3.863809 4.234207 2.558931 1.767727 2.910482 16 H 2.770093 2.945327 1.767230 3.089685 3.841448 11 12 13 14 15 11 H 0.000000 12 H 2.440131 0.000000 13 H 1.767230 2.945332 0.000000 14 H 2.558913 4.234205 2.476419 0.000000 15 H 4.228225 4.889456 3.374676 2.322174 0.000000 16 H 3.763819 3.808113 2.263425 3.374733 2.476384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973674 4.5841192 2.7155598 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1562294099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.165347183517E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.83D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000903505 0.000046762 0.000585644 2 6 0.004766488 0.001787599 -0.005690819 3 6 -0.005258507 -0.000925556 0.004420229 4 6 -0.005259163 0.000923647 0.004422220 5 6 0.004771293 -0.001786287 -0.005693262 6 6 0.000906868 -0.000045480 0.000584541 7 1 -0.000730930 0.000037636 0.001785037 8 1 0.000623042 0.000132306 -0.001187349 9 1 0.000044520 -0.000540887 0.000228168 10 1 0.000044810 0.000540059 0.000228351 11 1 0.000623332 -0.000132429 -0.001187512 12 1 -0.000730431 -0.000037288 0.001785104 13 1 -0.000158799 -0.001036570 -0.000374773 14 1 -0.000193737 0.000367932 0.000234514 15 1 -0.000193958 -0.000368299 0.000234436 16 1 -0.000158333 0.001036854 -0.000374529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693262 RMS 0.002188115 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 = 0.000006306 at pt 33 Maximum DWI gradient std dev = 0.014488409 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91556 # 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 -1.236262 0.670226 -0.301878 2 6 0 -0.095826 1.351024 0.406028 3 6 0 1.232307 0.771519 -0.129085 4 6 0 1.231802 -0.772277 -0.129138 5 6 0 -0.096675 -1.350974 0.406003 6 6 0 -1.236697 -0.669454 -0.301874 7 1 0 -1.974356 1.288072 -0.794804 8 1 0 -0.122199 2.446546 0.281356 9 1 0 1.393448 1.141146 -1.159368 10 1 0 1.392643 -1.141933 -1.159458 11 1 0 -0.123727 -2.446476 0.281308 12 1 0 -1.975195 -1.286826 -0.794788 13 1 0 -0.171527 -1.165385 1.498676 14 1 0 2.074228 -1.156174 0.471472 15 1 0 2.074947 1.154826 0.471603 16 1 0 -0.170818 1.165459 1.498697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505062 0.000000 3 C 2.476682 1.544704 0.000000 4 C 2.863913 2.560743 1.543796 0.000000 5 C 2.425902 2.701998 2.560759 1.544707 0.000000 6 C 1.339680 2.425911 2.863956 2.476671 1.505061 7 H 1.081430 2.230434 3.315524 3.868798 3.454299 8 H 2.176375 1.102908 2.192912 3.516056 3.799650 9 H 2.805785 2.170817 1.106379 2.179149 3.298714 10 H 3.306132 3.298655 2.179146 1.106379 2.170814 11 H 3.360309 3.799650 3.516069 2.192913 1.102908 12 H 2.149194 3.454307 3.868852 3.315521 2.230437 13 H 2.783006 2.744435 2.893433 2.184868 1.110847 14 H 3.859165 3.316543 2.187578 1.103536 2.180609 15 H 3.434707 2.180607 1.103536 2.187581 3.316516 16 H 2.149999 1.110848 2.184862 2.893444 2.744433 6 7 8 9 10 6 C 0.000000 7 H 2.149192 0.000000 8 H 3.360315 2.435295 0.000000 9 H 3.306241 3.390663 2.465145 0.000000 10 H 2.805729 4.168283 4.153056 2.283080 0.000000 11 H 2.176376 4.304613 4.893022 4.153119 2.465161 12 H 1.081430 2.574898 4.304619 4.168419 3.390621 13 H 2.150004 3.811783 3.811869 3.851549 3.084292 14 H 3.434703 4.895796 4.223746 2.898410 1.767681 15 H 3.859178 4.244808 2.555814 1.767680 2.898448 16 H 2.782995 2.920261 1.767899 3.084287 3.851527 11 12 13 14 15 11 H 0.000000 12 H 2.435304 0.000000 13 H 1.767899 2.920264 0.000000 14 H 2.555787 4.244798 2.469544 0.000000 15 H 4.223714 4.895820 3.388939 2.311000 0.000000 16 H 3.811867 3.811765 2.330844 3.389012 2.469514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963431 4.6134543 2.7083312 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2163346916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000491 0.000000 0.000343 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.586419469499E-03 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-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 -0.000620445 0.000147773 0.001531659 2 6 0.000438833 0.003138600 -0.003414672 3 6 0.000127910 -0.000307191 0.001843546 4 6 0.000129833 0.000305047 0.001843543 5 6 0.000438009 -0.003137935 -0.003414789 6 6 -0.000618471 -0.000146029 0.001530694 7 1 -0.000259777 -0.000239849 0.000835286 8 1 0.000154728 0.000054977 -0.000940227 9 1 0.000301537 -0.000149905 0.000177873 10 1 0.000301829 0.000149440 0.000177887 11 1 0.000154626 -0.000055059 -0.000940128 12 1 -0.000259340 0.000239969 0.000835065 13 1 -0.000068977 -0.000932612 -0.000337058 14 1 -0.000075807 0.000070213 0.000304203 15 1 -0.000075996 -0.000070298 0.000304150 16 1 -0.000068492 0.000932859 -0.000337034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414789 RMS 0.001135232 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 = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029665966 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16593 # 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 -1.239072 0.670112 -0.295269 2 6 0 -0.094605 1.361830 0.393588 3 6 0 1.234111 0.771014 -0.122947 4 6 0 1.233611 -0.771779 -0.123001 5 6 0 -0.095458 -1.361778 0.393563 6 6 0 -1.239501 -0.669335 -0.295268 7 1 0 -1.991916 1.284130 -0.770709 8 1 0 -0.117824 2.454522 0.240670 9 1 0 1.409200 1.137196 -1.152632 10 1 0 1.408406 -1.138002 -1.152722 11 1 0 -0.119360 -2.454453 0.240627 12 1 0 -1.992741 -1.282873 -0.770702 13 1 0 -0.173688 -1.203766 1.490312 14 1 0 2.071212 -1.154024 0.486055 15 1 0 2.071925 1.152674 0.486183 16 1 0 -0.172958 1.203850 1.490334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504261 0.000000 3 C 2.481232 1.543165 0.000000 4 C 2.867558 2.565796 1.542793 0.000000 5 C 2.431238 2.723608 2.565802 1.543167 0.000000 6 C 1.339447 2.431243 2.867587 2.481221 1.504261 7 H 1.081590 2.227423 3.330185 3.879474 3.457298 8 H 2.174522 1.103585 2.189554 3.516767 3.819427 9 H 2.822514 2.168569 1.106796 2.176042 3.301453 10 H 3.318680 3.301405 2.176041 1.106797 2.168566 11 H 3.362119 3.819427 3.516775 2.189554 1.103584 12 H 2.146672 3.457302 3.879511 3.330178 2.227424 13 H 2.799064 2.791297 2.912775 2.184005 1.110831 14 H 3.859523 3.320969 2.185724 1.103918 2.178573 15 H 3.436020 2.178571 1.103918 2.185725 3.320933 16 H 2.147057 1.110832 2.184002 2.912798 2.791301 6 7 8 9 10 6 C 0.000000 7 H 2.146672 0.000000 8 H 3.362123 2.430005 0.000000 9 H 3.318772 3.425646 2.451212 0.000000 10 H 2.822461 4.192237 4.144532 2.275198 0.000000 11 H 2.174522 4.301892 4.908975 4.144588 2.451231 12 H 1.081589 2.567003 4.301895 4.192351 3.425599 13 H 2.147061 3.822015 3.866238 3.869211 3.081067 14 H 3.436017 4.902353 4.227729 2.893656 1.767812 15 H 3.859524 4.255803 2.559313 1.767812 2.893694 16 H 2.799056 2.902993 1.768864 3.081061 3.869202 11 12 13 14 15 11 H 0.000000 12 H 2.430009 0.000000 13 H 1.768864 2.902998 0.000000 14 H 2.559289 4.255791 2.459793 0.000000 15 H 4.227693 4.902362 3.406444 2.306698 0.000000 16 H 3.866241 3.822000 2.407616 3.406529 2.459763 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809557 4.6164641 2.6886743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1092580243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= -0.000105 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.139231686603E-03 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000770513 0.000064083 0.001577841 2 6 0.000192645 0.002407917 -0.002748638 3 6 0.000514626 0.000001472 0.001321600 4 6 0.000515529 -0.000002790 0.001321701 5 6 0.000191619 -0.002407620 -0.002748710 6 6 -0.000769497 -0.000062937 0.001577060 7 1 -0.000217283 -0.000129372 0.000456834 8 1 0.000065577 -0.000061962 -0.000736574 9 1 0.000315316 -0.000064937 0.000180550 10 1 0.000315486 0.000064615 0.000180585 11 1 0.000065562 0.000061872 -0.000736485 12 1 -0.000217082 0.000129477 0.000456623 13 1 -0.000013994 -0.000741514 -0.000326750 14 1 -0.000087175 0.000042600 0.000275605 15 1 -0.000087276 -0.000042578 0.000275550 16 1 -0.000013541 0.000741673 -0.000326793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748710 RMS 0.000917164 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025186077 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42656 # 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 -1.242891 0.669962 -0.287822 2 6 0 -0.093618 1.372101 0.380544 3 6 0 1.236862 0.770816 -0.116917 4 6 0 1.236365 -0.771587 -0.116969 5 6 0 -0.094476 -1.372049 0.380519 6 6 0 -1.243317 -0.669181 -0.287825 7 1 0 -2.008151 1.280246 -0.749173 8 1 0 -0.114562 2.461028 0.199065 9 1 0 1.427841 1.134612 -1.144861 10 1 0 1.427054 -1.135436 -1.144949 11 1 0 -0.116105 -2.460960 0.199027 12 1 0 -2.008966 -1.278977 -0.749175 13 1 0 -0.174733 -1.242308 1.480848 14 1 0 2.067525 -1.151979 0.502669 15 1 0 2.068233 1.150631 0.502793 16 1 0 -0.173979 1.242398 1.480871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503510 0.000000 3 C 2.487681 1.542461 0.000000 4 C 2.872972 2.571337 1.542404 0.000000 5 C 2.436257 2.744150 2.571337 1.542461 0.000000 6 C 1.339144 2.436259 2.872993 2.487670 1.503510 7 H 1.082088 2.224890 3.345052 3.890577 3.460206 8 H 2.172119 1.104145 2.187009 3.517767 3.837422 9 H 2.843102 2.167510 1.107018 2.174125 3.305689 10 H 3.335077 3.305649 2.174125 1.107019 2.167508 11 H 3.362937 3.837423 3.517772 2.187010 1.104145 12 H 2.144314 3.460208 3.890604 3.345041 2.224891 13 H 2.815303 2.837672 2.932255 2.183071 1.110855 14 H 3.860466 3.325121 2.184269 1.104299 2.176603 15 H 3.437973 2.176601 1.104299 2.184269 3.325082 16 H 2.144419 1.110856 2.183068 2.932286 2.837680 6 7 8 9 10 6 C 0.000000 7 H 2.144313 0.000000 8 H 3.362939 2.424682 0.000000 9 H 3.335156 3.461766 2.438139 0.000000 10 H 2.843051 4.218150 4.137331 2.270048 0.000000 11 H 2.172120 4.298319 4.921989 4.137384 2.438160 12 H 1.082087 2.559223 4.298321 4.218249 3.461715 13 H 2.144423 3.833757 3.919348 3.887459 3.077654 14 H 3.437971 4.908560 4.231725 2.889991 1.767802 15 H 3.860460 4.266278 2.563978 1.767801 2.890028 16 H 2.815298 2.887684 1.769638 3.077648 3.887458 11 12 13 14 15 11 H 0.000000 12 H 2.424684 0.000000 13 H 1.769638 2.887690 0.000000 14 H 2.563956 4.266265 2.448002 0.000000 15 H 4.231689 4.908560 3.422520 2.302610 0.000000 16 H 3.919354 3.833746 2.484705 3.422610 2.447973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664566 4.6144250 2.6679119 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855518571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.716482556811E-03 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644520 0.000060446 0.001279850 2 6 0.000136288 0.001725892 -0.002147239 3 6 0.000454471 0.000027025 0.001008173 4 6 0.000454879 -0.000027726 0.001008334 5 6 0.000135359 -0.001725769 -0.002147317 6 6 -0.000644075 -0.000059772 0.001279311 7 1 -0.000156124 -0.000088232 0.000344593 8 1 0.000045106 -0.000124283 -0.000555078 9 1 0.000255698 -0.000046458 0.000171226 10 1 0.000255803 0.000046234 0.000171265 11 1 0.000045162 0.000124200 -0.000555033 12 1 -0.000156025 0.000088303 0.000344454 13 1 -0.000000129 -0.000566237 -0.000314932 14 1 -0.000091048 0.000038185 0.000213709 15 1 -0.000091095 -0.000038129 0.000213659 16 1 0.000000249 0.000566323 -0.000314977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147317 RMS 0.000705231 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033034951 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68785 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246960 0.669803 -0.280193 2 6 0 -0.092633 1.381700 0.367240 3 6 0 1.239806 0.770617 -0.110858 4 6 0 1.239311 -0.771391 -0.110910 5 6 0 -0.093497 -1.381647 0.367214 6 6 0 -1.247384 -0.669018 -0.280199 7 1 0 -2.024055 1.276697 -0.727270 8 1 0 -0.111457 2.466095 0.157425 9 1 0 1.447239 1.132372 -1.136514 10 1 0 1.446458 -1.133212 -1.136600 11 1 0 -0.113004 -2.466029 0.157390 12 1 0 -2.024863 -1.275418 -0.727279 13 1 0 -0.175518 -1.280384 1.470468 14 1 0 2.063378 -1.149933 0.519893 15 1 0 2.064082 1.148587 0.520013 16 1 0 -0.174739 1.280479 1.470492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502810 0.000000 3 C 2.494563 1.541880 0.000000 4 C 2.878757 2.576529 1.542008 0.000000 5 C 2.440914 2.763347 2.576527 1.541880 0.000000 6 C 1.338821 2.440915 2.878773 2.494552 1.502810 7 H 1.082624 2.222469 3.359892 3.901811 3.462910 8 H 2.169688 1.104668 2.184613 3.518224 3.853499 9 H 2.864606 2.166713 1.107188 2.172421 3.309888 10 H 3.352431 3.309851 2.172421 1.107188 2.166712 11 H 3.363149 3.853501 3.518228 2.184614 1.104667 12 H 2.142172 3.462911 3.901832 3.359879 2.222470 13 H 2.831259 2.882823 2.951328 2.182102 1.110923 14 H 3.861335 3.328791 2.182803 1.104668 2.174652 15 H 3.439850 2.174650 1.104668 2.182802 3.328751 16 H 2.141841 1.110924 2.182101 2.951362 2.882835 6 7 8 9 10 6 C 0.000000 7 H 2.142171 0.000000 8 H 3.363150 2.419791 0.000000 9 H 3.352502 3.498313 2.425413 0.000000 10 H 2.864556 4.244959 4.129965 2.265584 0.000000 11 H 2.169688 4.294500 4.932124 4.130016 2.425435 12 H 1.082624 2.552114 4.294501 4.245046 3.498262 13 H 2.141844 3.845232 3.970427 3.905263 3.073966 14 H 3.439850 4.914372 4.235203 2.886559 1.767722 15 H 3.861325 4.276096 2.569099 1.767721 2.886595 16 H 2.831258 2.872307 1.770264 3.073959 3.905267 11 12 13 14 15 11 H 0.000000 12 H 2.419793 0.000000 13 H 1.770264 2.872315 0.000000 14 H 2.569077 4.276084 2.435829 0.000000 15 H 4.235168 4.914367 3.437888 2.298520 0.000000 16 H 3.970437 3.845226 2.560863 3.437979 2.435801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536952 4.6108731 2.6477417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8649752770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000072 0.000000 -0.000202 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115186508262E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468074 0.000068426 0.000958338 2 6 0.000091538 0.001208487 -0.001581329 3 6 0.000330142 0.000038850 0.000743478 4 6 0.000330314 -0.000039214 0.000743625 5 6 0.000090815 -0.001208453 -0.001581400 6 6 -0.000467923 -0.000068025 0.000958035 7 1 -0.000090676 -0.000069851 0.000268417 8 1 0.000031349 -0.000160858 -0.000394776 9 1 0.000185090 -0.000036456 0.000150376 10 1 0.000185158 0.000036308 0.000150414 11 1 0.000031443 0.000160800 -0.000394761 12 1 -0.000090627 0.000069885 0.000268338 13 1 0.000005285 -0.000417837 -0.000293865 14 1 -0.000084695 0.000031123 0.000149521 15 1 -0.000084712 -0.000031057 0.000149483 16 1 0.000005572 0.000417872 -0.000293896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581400 RMS 0.000516083 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045062776 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94917 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250995 0.669639 -0.272471 2 6 0 -0.091654 1.390874 0.353794 3 6 0 1.242709 0.770417 -0.104760 4 6 0 1.242216 -0.771194 -0.104810 5 6 0 -0.092524 -1.390822 0.353767 6 6 0 -1.251417 -0.668852 -0.272479 7 1 0 -2.039507 1.273362 -0.704883 8 1 0 -0.108452 2.469963 0.115684 9 1 0 1.466724 1.130253 -1.127770 10 1 0 1.465948 -1.131108 -1.127855 11 1 0 -0.110002 -2.469898 0.115650 12 1 0 -2.040310 -1.272073 -0.704897 13 1 0 -0.176207 -1.318425 1.459266 14 1 0 2.058842 -1.147937 0.537259 15 1 0 2.059545 1.146595 0.537374 16 1 0 -0.175402 1.318523 1.459291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502151 0.000000 3 C 2.501368 1.541351 0.000000 4 C 2.884478 2.581486 1.541612 0.000000 5 C 2.445349 2.781696 2.581482 1.541351 0.000000 6 C 1.338491 2.445350 2.884491 2.501358 1.502151 7 H 1.083150 2.220076 3.374321 3.912801 3.465453 8 H 2.167310 1.105175 2.182358 3.518241 3.868152 9 H 2.886121 2.165986 1.107346 2.170796 3.313914 10 H 3.369889 3.313881 2.170797 1.107346 2.165985 11 H 3.362915 3.868154 3.518246 2.182359 1.105175 12 H 2.140154 3.465454 3.912818 3.374309 2.220077 13 H 2.847189 2.927375 2.970313 2.181220 1.111023 14 H 3.861899 3.332245 2.181363 1.105018 2.172795 15 H 3.441367 2.172793 1.105018 2.181362 3.332206 16 H 2.139381 1.111023 2.181218 2.970348 2.927388 6 7 8 9 10 6 C 0.000000 7 H 2.140153 0.000000 8 H 3.362915 2.415400 0.000000 9 H 3.369954 3.534539 2.412919 0.000000 10 H 2.886073 4.271838 4.122237 2.261362 0.000000 11 H 2.167311 4.290485 4.939861 4.122287 2.412940 12 H 1.083150 2.545436 4.290485 4.271917 3.534488 13 H 2.139384 3.856526 4.020160 3.922755 3.070009 14 H 3.441368 4.919560 4.238406 2.883240 1.767600 15 H 3.861887 4.285032 2.574749 1.767600 2.883275 16 H 2.847190 2.856672 1.770756 3.070001 3.922760 11 12 13 14 15 11 H 0.000000 12 H 2.415402 0.000000 13 H 1.770756 2.856682 0.000000 14 H 2.574728 4.285021 2.423759 0.000000 15 H 4.238373 4.919553 3.453229 2.294532 0.000000 16 H 4.020172 3.856524 2.636948 3.453319 2.423732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416618 4.6071056 2.6283622 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7488818140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.146093423086E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289987 0.000077463 0.000665783 2 6 0.000049965 0.000807507 -0.001061240 3 6 0.000199610 0.000050411 0.000507018 4 6 0.000199672 -0.000050595 0.000507121 5 6 0.000049466 -0.000807502 -0.001061290 6 6 -0.000289972 -0.000077236 0.000665648 7 1 -0.000031600 -0.000056916 0.000196915 8 1 0.000019677 -0.000186994 -0.000252877 9 1 0.000117895 -0.000028778 0.000126532 10 1 0.000117940 0.000028689 0.000126564 11 1 0.000019794 0.000186962 -0.000252876 12 1 -0.000031572 0.000056921 0.000196878 13 1 0.000009370 -0.000290248 -0.000272669 14 1 -0.000074913 0.000024369 0.000090599 15 1 -0.000074917 -0.000024309 0.000090578 16 1 0.000009569 0.000290256 -0.000272683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061290 RMS 0.000351173 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066081765 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21051 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254840 0.669476 -0.264662 2 6 0 -0.090694 1.399800 0.340272 3 6 0 1.245441 0.770231 -0.098632 4 6 0 1.244949 -0.771010 -0.098681 5 6 0 -0.091570 -1.399748 0.340245 6 6 0 -1.255262 -0.668686 -0.264671 7 1 0 -2.054300 1.270157 -0.682243 8 1 0 -0.105558 2.472761 0.073741 9 1 0 1.485996 1.128187 -1.118714 10 1 0 1.485225 -1.129056 -1.118797 11 1 0 -0.107111 -2.472698 0.073707 12 1 0 -2.055099 -1.268859 -0.682259 13 1 0 -0.176818 -1.356766 1.447270 14 1 0 2.053926 -1.145985 0.554575 15 1 0 2.054626 1.144647 0.554686 16 1 0 -0.175987 1.356864 1.447295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501517 0.000000 3 C 2.507812 1.540860 0.000000 4 C 2.889895 2.586317 1.541241 0.000000 5 C 2.449653 2.799548 2.586313 1.540860 0.000000 6 C 1.338162 2.449655 2.889907 2.507803 1.501517 7 H 1.083664 2.217677 3.388040 3.923257 3.467879 8 H 2.164995 1.105670 2.180257 3.517904 3.881694 9 H 2.907233 2.165263 1.107504 2.169221 3.317790 10 H 3.387067 3.317758 2.169222 1.107504 2.165262 11 H 3.362296 3.881696 3.517909 2.180258 1.105670 12 H 2.138210 3.467880 3.923273 3.388028 2.217678 13 H 2.863302 2.971787 2.989439 2.180480 1.111134 14 H 3.861992 3.335617 2.179956 1.105348 2.171056 15 H 3.442338 2.171054 1.105348 2.179956 3.335579 16 H 2.137106 1.111134 2.180479 2.989473 2.971801 6 7 8 9 10 6 C 0.000000 7 H 2.138210 0.000000 8 H 3.362296 2.411506 0.000000 9 H 3.387128 3.569924 2.400599 0.000000 10 H 2.907188 4.298260 4.114101 2.257243 0.000000 11 H 2.164996 4.286254 4.945459 4.114150 2.400619 12 H 1.083664 2.539016 4.286253 4.298334 3.569875 13 H 2.137109 3.867879 4.069022 3.940077 3.065768 14 H 3.442340 4.923919 4.241450 2.879982 1.767450 15 H 3.861979 4.292904 2.581006 1.767450 2.880015 16 H 2.863305 2.840864 1.771112 3.065760 3.940083 11 12 13 14 15 11 H 0.000000 12 H 2.411508 0.000000 13 H 1.771112 2.840874 0.000000 14 H 2.580985 4.292894 2.411959 0.000000 15 H 4.241419 4.923910 3.468877 2.290631 0.000000 16 H 4.069034 3.867878 2.713630 3.468965 2.411934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296361 4.6038716 2.6098327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374408397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.165882355847E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134742 0.000085716 0.000405377 2 6 0.000013782 0.000482010 -0.000596424 3 6 0.000086483 0.000060562 0.000297998 4 6 0.000086486 -0.000060644 0.000298045 5 6 0.000013487 -0.000482005 -0.000596450 6 6 -0.000134771 -0.000085612 0.000405319 7 1 0.000016836 -0.000045901 0.000130869 8 1 0.000009835 -0.000206471 -0.000126684 9 1 0.000058611 -0.000022309 0.000102786 10 1 0.000058637 0.000022266 0.000102810 11 1 0.000009965 0.000206458 -0.000126684 12 1 0.000016857 0.000045882 0.000130854 13 1 0.000012886 -0.000177034 -0.000252945 14 1 -0.000063680 0.000018462 0.000039042 15 1 -0.000063678 -0.000018412 0.000039036 16 1 0.000013006 0.000177031 -0.000252949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596450 RMS 0.000211367 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109302391 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47186 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258450 0.669315 -0.256764 2 6 0 -0.089757 1.408531 0.326695 3 6 0 1.247959 0.770062 -0.092480 4 6 0 1.247468 -0.770843 -0.092529 5 6 0 -0.090638 -1.408479 0.326668 6 6 0 -1.258871 -0.668522 -0.256774 7 1 0 -2.068375 1.267050 -0.659451 8 1 0 -0.102787 2.474510 0.031587 9 1 0 1.504964 1.126154 -1.109373 10 1 0 1.504197 -1.127037 -1.109456 11 1 0 -0.104341 -2.474448 0.031553 12 1 0 -2.069171 -1.265743 -0.659469 13 1 0 -0.177343 -1.395476 1.434450 14 1 0 2.048630 -1.144069 0.571789 15 1 0 2.049329 1.142735 0.571898 16 1 0 -0.176487 1.395576 1.434476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500902 0.000000 3 C 2.513807 1.540401 0.000000 4 C 2.894935 2.591059 1.540905 0.000000 5 C 2.453855 2.817010 2.591056 1.540400 0.000000 6 C 1.337837 2.453856 2.894946 2.513798 1.500902 7 H 1.084169 2.215271 3.400959 3.933093 3.470206 8 H 2.162737 1.106151 2.178313 3.517230 3.894204 9 H 2.927815 2.164524 1.107666 2.167689 3.321524 10 H 3.403847 3.321493 2.167690 1.107666 2.164523 11 H 3.361300 3.894206 3.517235 2.178314 1.106151 12 H 2.136326 3.470207 3.933107 3.400947 2.215272 13 H 2.879646 3.016164 3.008747 2.179889 1.111246 14 H 3.861559 3.338942 2.178583 1.105656 2.169439 15 H 3.442703 2.169438 1.105656 2.178583 3.338905 16 H 2.135039 1.111247 2.179888 3.008781 3.016179 6 7 8 9 10 6 C 0.000000 7 H 2.136326 0.000000 8 H 3.361299 2.408117 0.000000 9 H 3.403905 3.604307 2.388454 0.000000 10 H 2.927771 4.324052 4.105546 2.253191 0.000000 11 H 2.162738 4.281789 4.948958 4.105595 2.388474 12 H 1.084169 2.532793 4.281789 4.324122 3.604259 13 H 2.135042 3.879365 4.117084 3.957248 3.061224 14 H 3.442706 4.927390 4.244352 2.876767 1.767281 15 H 3.861545 4.299669 2.587888 1.767280 2.876800 16 H 2.879650 2.824940 1.771335 3.061215 3.957254 11 12 13 14 15 11 H 0.000000 12 H 2.408119 0.000000 13 H 1.771335 2.824950 0.000000 14 H 2.587866 4.299662 2.400489 0.000000 15 H 4.244323 4.927380 3.484907 2.286803 0.000000 16 H 4.117097 3.879366 2.791053 3.484993 2.400464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174077 4.6014084 2.5921597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307185431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\5 TS IRC\TS IRC.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.175974094515E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010954 0.000093033 0.000175270 2 6 -0.000016463 0.000211027 -0.000189562 3 6 -0.000001584 0.000068628 0.000115490 4 6 -0.000001621 -0.000068635 0.000115482 5 6 -0.000016588 -0.000211006 -0.000189566 6 6 -0.000011010 -0.000093022 0.000175260 7 1 0.000055191 -0.000036447 0.000072140 8 1 0.000001716 -0.000219776 -0.000014927 9 1 0.000008280 -0.000016726 0.000080545 10 1 0.000008293 0.000016720 0.000080552 11 1 0.000001857 0.000219768 -0.000014924 12 1 0.000055207 0.000036407 0.000072136 13 1 0.000015838 -0.000075098 -0.000233855 14 1 -0.000052025 0.000013428 -0.000005090 15 1 -0.000052027 -0.000013392 -0.000005089 16 1 0.000015890 0.000075092 -0.000233862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233862 RMS 0.000105418 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228427635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73322 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73322 2 -0.11452 -5.47186 3 -0.11432 -5.21051 4 -0.11401 -4.94917 5 -0.11358 -4.68785 6 -0.11300 -4.42656 7 -0.11226 -4.16593 8 -0.11120 -3.91556 9 -0.10886 -3.65763 10 -0.10460 -3.39668 11 -0.09858 -3.13544 12 -0.09109 -2.87415 13 -0.08243 -2.61285 14 -0.07289 -2.35155 15 -0.06273 -2.09026 16 -0.05221 -1.82897 17 -0.04158 -1.56768 18 -0.03113 -1.30641 19 -0.02126 -1.04514 20 -0.01248 -0.78386 21 -0.00556 -0.52257 22 -0.00131 -0.26130 23 0.00000 0.00000 24 -0.00099 0.26115 25 -0.00332 0.52233 26 -0.00628 0.78352 27 -0.00946 1.04473 28 -0.01264 1.30598 29 -0.01570 1.56725 30 -0.01858 1.82855 31 -0.02125 2.08985 32 -0.02369 2.35117 33 -0.02590 2.61249 34 -0.02788 2.87381 35 -0.02966 3.13514 36 -0.03123 3.39646 37 -0.03261 3.65778 38 -0.03382 3.91910 39 -0.03487 4.18041 40 -0.03578 4.44172 41 -0.03657 4.70302 42 -0.03725 4.96433 43 -0.03783 5.22563 44 -0.03832 5.48694 45 -0.03874 5.74825 46 -0.03910 6.00956 47 -0.03941 6.27086 48 -0.03967 6.53216 49 -0.03989 6.79344 50 -0.04008 7.05472 51 -0.04024 7.31596 52 -0.04037 7.57718 53 -0.04049 7.83835 54 -0.04060 8.09949 55 -0.04069 8.36061 56 -0.04078 8.62173 57 -0.04086 8.88290 58 -0.04094 9.14412 59 -0.04102 9.40536 60 -0.04109 9.66659 61 -0.04116 9.92775 62 -0.04123 10.18883 63 -0.04129 10.44985 64 -0.04135 10.71086 65 -0.04140 10.97191 66 -0.04144 11.23303 67 -0.04148 11.49419 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258450 0.669315 -0.256764 2 6 0 -0.089757 1.408531 0.326695 3 6 0 1.247959 0.770062 -0.092480 4 6 0 1.247468 -0.770843 -0.092529 5 6 0 -0.090638 -1.408479 0.326668 6 6 0 -1.258871 -0.668522 -0.256774 7 1 0 -2.068375 1.267050 -0.659451 8 1 0 -0.102787 2.474510 0.031587 9 1 0 1.504964 1.126154 -1.109373 10 1 0 1.504197 -1.127037 -1.109456 11 1 0 -0.104341 -2.474448 0.031553 12 1 0 -2.069171 -1.265743 -0.659469 13 1 0 -0.177343 -1.395476 1.434450 14 1 0 2.048630 -1.144069 0.571789 15 1 0 2.049329 1.142735 0.571898 16 1 0 -0.176487 1.395576 1.434476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500902 0.000000 3 C 2.513807 1.540401 0.000000 4 C 2.894935 2.591059 1.540905 0.000000 5 C 2.453855 2.817010 2.591056 1.540400 0.000000 6 C 1.337837 2.453856 2.894946 2.513798 1.500902 7 H 1.084169 2.215271 3.400959 3.933093 3.470206 8 H 2.162737 1.106151 2.178313 3.517230 3.894204 9 H 2.927815 2.164524 1.107666 2.167689 3.321524 10 H 3.403847 3.321493 2.167690 1.107666 2.164523 11 H 3.361300 3.894206 3.517235 2.178314 1.106151 12 H 2.136326 3.470207 3.933107 3.400947 2.215272 13 H 2.879646 3.016164 3.008747 2.179889 1.111246 14 H 3.861559 3.338942 2.178583 1.105656 2.169439 15 H 3.442703 2.169438 1.105656 2.178583 3.338905 16 H 2.135039 1.111247 2.179888 3.008781 3.016179 6 7 8 9 10 6 C 0.000000 7 H 2.136326 0.000000 8 H 3.361299 2.408117 0.000000 9 H 3.403905 3.604307 2.388454 0.000000 10 H 2.927771 4.324052 4.105546 2.253191 0.000000 11 H 2.162738 4.281789 4.948958 4.105595 2.388474 12 H 1.084169 2.532793 4.281789 4.324122 3.604259 13 H 2.135042 3.879365 4.117084 3.957248 3.061224 14 H 3.442706 4.927390 4.244352 2.876767 1.767281 15 H 3.861545 4.299669 2.587888 1.767280 2.876800 16 H 2.879650 2.824940 1.771335 3.061215 3.957254 11 12 13 14 15 11 H 0.000000 12 H 2.408119 0.000000 13 H 1.771335 2.824950 0.000000 14 H 2.587866 4.299662 2.400489 0.000000 15 H 4.244323 4.927380 3.484907 2.286803 0.000000 16 H 4.117097 3.879366 2.791053 3.484993 2.400464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174077 4.6014084 2.5921597 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47181 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156308 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254887 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156309 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871629 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871628 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859088 0.000000 0.000000 0.000000 14 H 0.000000 0.877755 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.859088 Mulliken charges: 1 1 C -0.156308 2 C -0.254887 3 C -0.243538 4 C -0.243537 5 C -0.254887 6 C -0.156309 7 H 0.134607 8 H 0.128597 9 H 0.128371 10 H 0.128372 11 H 0.128597 12 H 0.134607 13 H 0.140912 14 H 0.122245 15 H 0.122245 16 H 0.140912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021701 2 C 0.014622 3 C 0.007079 4 C 0.007080 5 C 0.014622 6 C -0.021702 APT charges: 1 1 C -0.156308 2 C -0.254887 3 C -0.243538 4 C -0.243537 5 C -0.254887 6 C -0.156309 7 H 0.134607 8 H 0.128597 9 H 0.128371 10 H 0.128372 11 H 0.128597 12 H 0.134607 13 H 0.140912 14 H 0.122245 15 H 0.122245 16 H 0.140912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021701 2 C 0.014622 3 C 0.007079 4 C 0.007080 5 C 0.014622 6 C -0.021702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0001 Z= 0.2494 Tot= 0.5167 N-N= 1.465307185431D+02 E-N=-2.511305347525D+02 KE=-2.116452762139D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.005 41.015 2.545 -0.001 21.042 This type of calculation cannot be archived. When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 6 minutes 16.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 22 11:04:08 2017.