Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9512. 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 24-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=25,calcall) pm6 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=25,44=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=25,44=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=25,44=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 0.38153 -1.40989 0.50962 H 0.26928 -2.48044 0.40068 H 0.06547 -1.04039 1.48019 C 1.26117 -0.70396 -0.28512 H 1.84807 -1.22043 -1.0442 C 1.25928 0.70715 -0.28505 H 1.84473 1.22527 -1.04411 C 0.37775 1.41062 0.5098 H 0.26262 2.48089 0.40104 H 0.06282 1.04015 1.48038 C -1.45733 0.68915 -0.25407 H -1.2944 1.24153 -1.17165 H -1.98563 1.24467 0.51063 C -1.45561 -0.69261 -0.25394 H -1.98233 -1.24929 0.51098 H -1.29135 -1.24474 -1.17142 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 = 25 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381531 -1.409887 0.509622 2 1 0 0.269277 -2.480440 0.400680 3 1 0 0.065469 -1.040387 1.480186 4 6 0 1.261174 -0.703958 -0.285117 5 1 0 1.848065 -1.220428 -1.044197 6 6 0 1.259280 0.707149 -0.285051 7 1 0 1.844734 1.225272 -1.044108 8 6 0 0.377748 1.410620 0.509804 9 1 0 0.262621 2.480889 0.401042 10 1 0 0.062819 1.040148 1.480384 11 6 0 -1.457334 0.689145 -0.254072 12 1 0 -1.294402 1.241526 -1.171645 13 1 0 -1.985631 1.244665 0.510625 14 6 0 -1.455611 -0.692605 -0.253941 15 1 0 -1.982331 -1.249288 0.510980 16 1 0 -1.291351 -1.244744 -1.171418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081921 0.000000 3 H 1.085551 1.811249 0.000000 4 C 1.379753 2.147106 2.158516 0.000000 5 H 2.144987 2.483520 3.095573 1.089672 0.000000 6 C 2.425652 3.407500 2.755926 1.411108 2.153723 7 H 3.391033 4.278058 3.830281 2.153727 2.445702 8 C 2.820510 3.894101 2.654542 2.425651 3.391042 9 H 3.894107 4.961333 3.688198 3.407517 4.278095 10 H 2.654548 3.688214 2.080537 2.755894 3.830250 11 C 2.893197 3.668263 2.884070 3.054830 3.898260 12 H 3.558848 4.332474 3.753476 3.331938 3.994066 13 H 3.556698 4.355813 3.220019 3.869377 4.815743 14 C 2.114855 2.569070 2.332774 2.716988 3.437641 15 H 2.369312 2.568587 2.275189 3.384004 4.134168 16 H 2.377331 2.536532 2.985586 2.755606 3.142087 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379770 2.145005 0.000000 9 H 2.147139 2.483569 1.081924 0.000000 10 H 2.158511 3.095570 1.085567 1.811252 0.000000 11 C 2.716850 3.437331 2.114606 2.568612 2.332896 12 H 2.755522 3.141768 2.377383 2.536471 2.985944 13 H 3.384002 4.133917 2.369199 2.568053 2.275611 14 C 3.054654 3.898063 2.892761 3.667750 2.883738 15 H 3.869025 4.815410 3.555993 4.355010 3.219301 16 H 3.331854 3.994023 3.558561 4.332182 3.753207 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082803 1.818747 0.000000 14 C 1.381751 2.146866 2.149069 0.000000 15 H 2.149058 3.083606 2.493955 1.082790 0.000000 16 H 2.146858 2.486272 3.083578 1.083330 1.818773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991642 3.8661768 2.4556472 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469250766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860185294 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268482 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865337 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153865 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153944 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850799 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856148 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862548 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.862554 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268482 2 H 0.134663 3 H 0.149210 4 C -0.153865 5 H 0.137499 6 C -0.153944 7 H 0.137506 8 C -0.268397 9 H 0.134656 10 H 0.149201 11 C -0.280327 12 H 0.143852 13 H 0.137452 14 C -0.280326 15 H 0.137446 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015390 4 C -0.016366 6 C -0.016438 8 C 0.015460 11 C 0.000976 14 C 0.000977 APT charges: 1 1 C -0.268482 2 H 0.134663 3 H 0.149210 4 C -0.153865 5 H 0.137499 6 C -0.153944 7 H 0.137506 8 C -0.268397 9 H 0.134656 10 H 0.149201 11 C -0.280327 12 H 0.143852 13 H 0.137452 14 C -0.280326 15 H 0.137446 16 H 0.143857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015390 4 C -0.016366 6 C -0.016438 8 C 0.015460 11 C 0.000976 14 C 0.000977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469250766D+02 E-N=-2.461438323489D+02 KE=-2.102707201362D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.010 60.149 -7.643 -0.011 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001518 -0.000000131 0.000004312 2 1 -0.000004205 0.000001203 -0.000000075 3 1 0.000000222 0.000000094 0.000003034 4 6 0.000003294 0.000005759 -0.000006816 5 1 -0.000000495 0.000000408 -0.000000779 6 6 0.000002444 -0.000001860 -0.000001361 7 1 0.000000548 0.000000084 0.000000182 8 6 -0.000005434 0.000005642 0.000000948 9 1 0.000004156 0.000000861 0.000000958 10 1 -0.000003149 0.000000331 -0.000003993 11 6 0.000005760 0.000004213 0.000007053 12 1 0.000002940 -0.000000273 0.000000066 13 1 0.000002498 -0.000002459 0.000001929 14 6 -0.000007414 -0.000011178 -0.000007667 15 1 -0.000002274 -0.000000715 0.000000671 16 1 0.000002628 -0.000001978 0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011178 RMS 0.000003660 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 0.337658 -1.405079 0.509352 2 1 0 0.237484 -2.477290 0.401482 3 1 0 0.052213 -1.044301 1.493439 4 6 0 1.236212 -0.698145 -0.283110 5 1 0 1.826721 -1.223106 -1.033259 6 6 0 1.234334 0.701274 -0.283045 7 1 0 1.823389 1.227897 -1.033166 8 6 0 0.333883 1.405703 0.509530 9 1 0 0.230852 2.477666 0.401850 10 1 0 0.049544 1.044031 1.493628 11 6 0 -1.467752 0.696432 -0.243321 12 1 0 -1.331010 1.238816 -1.171636 13 1 0 -2.022461 1.241942 0.510521 14 6 0 -1.466017 -0.699921 -0.243196 15 1 0 -2.019163 -1.246667 0.510880 16 1 0 -1.327979 -1.242128 -1.171417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082269 0.000000 3 H 1.086308 1.811119 0.000000 4 C 1.391097 2.152087 2.162822 0.000000 5 H 2.151760 2.481357 3.092742 1.089500 0.000000 6 C 2.422529 3.400817 2.756870 1.399420 2.148717 7 H 3.394013 4.278050 3.831929 2.148720 2.451005 8 C 2.810785 3.885692 2.655172 2.422530 3.394024 9 H 3.885701 4.954960 3.691575 3.400837 4.278090 10 H 2.655174 3.691585 2.088333 2.756837 3.831895 11 C 2.870954 3.660070 2.890809 3.042671 3.893865 12 H 3.549699 4.329471 3.772075 3.336454 4.006429 13 H 3.546391 4.353381 3.239954 3.874627 4.824513 14 C 2.077696 2.544909 2.332277 2.702524 3.426375 15 H 2.362139 2.572713 2.301515 3.395402 4.144362 16 H 2.371895 2.539746 3.007577 2.767685 3.157781 6 7 8 9 10 6 C 0.000000 7 H 1.089495 0.000000 8 C 1.391117 2.151779 0.000000 9 H 2.152121 2.481405 1.082272 0.000000 10 H 2.162816 3.092736 1.086326 1.811121 0.000000 11 C 2.702382 3.426065 2.077436 2.544464 2.332382 12 H 2.767587 3.157455 2.371927 2.539689 3.007907 13 H 3.395406 4.144119 2.362028 2.572205 2.301928 14 C 3.042504 3.893677 2.870521 3.659577 2.890476 15 H 3.874278 4.824183 3.545687 4.352597 3.239234 16 H 3.336385 4.006402 3.549419 4.329202 3.771810 11 12 13 14 15 11 C 0.000000 12 H 1.083812 0.000000 13 H 1.083310 1.818727 0.000000 14 C 1.396355 2.153818 2.156051 0.000000 15 H 2.156039 3.079292 2.488611 1.083296 0.000000 16 H 2.153814 2.480946 3.079257 1.083806 1.818757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149683 3.9046361 2.4736649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643898597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= -0.050550 -0.000064 0.008199 Rot= 1.000000 0.000000 0.000047 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) = 0.111550536203 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=6.08D-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 -0.015820107 0.003650384 -0.003209738 2 1 -0.000261835 0.000205438 -0.000173722 3 1 0.001150496 -0.000422163 0.000481367 4 6 0.002131752 0.005704739 -0.002616964 5 1 0.000441494 -0.000180318 0.000567373 6 6 0.002146338 -0.005694337 -0.002612328 7 1 0.000442365 0.000181961 0.000568547 8 6 -0.015817652 -0.003683178 -0.003217223 9 1 -0.000251810 -0.000203578 -0.000172229 10 1 0.001145294 0.000425624 0.000473749 11 6 0.013998760 0.008179508 0.005668813 12 1 -0.000853951 -0.000322252 -0.000222595 13 1 -0.000795862 -0.000327535 -0.000481173 14 6 0.014002075 -0.008153874 0.005649717 15 1 -0.000801201 0.000321699 -0.000482040 16 1 -0.000856158 0.000317884 -0.000221552 ------------------------------------------------------------------- Cartesian Forces: Max 0.015820107 RMS 0.005069975 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 = 0.000020158 at pt 45 Maximum DWI gradient std dev = 0.028283646 at pt 34 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320369 -1.401081 0.505563 2 1 0 0.234534 -2.475033 0.399320 3 1 0 0.067010 -1.049347 1.502045 4 6 0 1.238483 -0.691970 -0.285916 5 1 0 1.833104 -1.225880 -1.025931 6 6 0 1.236624 0.695109 -0.285846 7 1 0 1.829787 1.230693 -1.025817 8 6 0 0.316599 1.401674 0.505729 9 1 0 0.228012 2.475432 0.399710 10 1 0 0.064266 1.049116 1.502189 11 6 0 -1.452326 0.705115 -0.237044 12 1 0 -1.342376 1.235485 -1.176074 13 1 0 -2.034317 1.238574 0.505142 14 6 0 -1.450590 -0.708580 -0.236937 15 1 0 -2.031067 -1.243358 0.505471 16 1 0 -1.339372 -1.238848 -1.175862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082603 0.000000 3 H 1.086685 1.810152 0.000000 4 C 1.404354 2.157957 2.167227 0.000000 5 H 2.159754 2.479345 3.088837 1.089154 0.000000 6 C 2.420716 3.394619 2.758202 1.387080 2.143295 7 H 3.398486 4.278815 3.833543 2.143298 2.456575 8 C 2.802757 3.879035 2.657526 2.420725 3.398500 9 H 3.879058 4.950469 3.696637 3.394638 4.278841 10 H 2.657502 3.696612 2.098464 2.758167 3.833508 11 C 2.851311 3.655653 2.900164 3.032274 3.891675 12 H 3.541766 4.328563 3.791984 3.341900 4.020514 13 H 3.537277 4.353133 3.262511 3.881236 4.834736 14 C 2.041362 2.522859 2.333086 2.689569 3.416541 15 H 2.356720 2.580938 2.330821 3.408853 4.156599 16 H 2.368175 2.546868 3.030678 2.781441 3.176044 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 C 1.404375 2.159769 0.000000 9 H 2.157970 2.479352 1.082610 0.000000 10 H 2.167213 3.088826 1.086694 1.810152 0.000000 11 C 2.689411 3.416234 2.041078 2.522501 2.333092 12 H 2.781322 3.175723 2.368180 2.546896 3.030919 13 H 3.408823 4.156344 2.356568 2.580517 2.331105 14 C 3.032136 3.891527 2.850909 3.655264 2.899800 15 H 3.880933 4.834456 3.536628 4.352473 3.261795 16 H 3.341867 4.020537 3.541517 4.328394 3.791694 11 12 13 14 15 11 C 0.000000 12 H 1.084047 0.000000 13 H 1.083574 1.818042 0.000000 14 C 1.413697 2.161731 2.163985 0.000000 15 H 2.163983 3.073525 2.481935 1.083564 0.000000 16 H 2.161743 2.474335 3.073491 1.084036 1.818061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259543 3.9383806 2.4887022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406520115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= -0.000203 -0.000001 0.000166 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) = 0.107293685931 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.23D-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=2.60D-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 -0.032919036 0.007820373 -0.007420393 2 1 -0.000494067 0.000406994 -0.000360667 3 1 0.002355306 -0.000867370 0.001118955 4 6 0.004019940 0.010457652 -0.005169152 5 1 0.001042681 -0.000451398 0.001253502 6 6 0.004050387 -0.010443862 -0.005167420 7 1 0.001042941 0.000454243 0.001254840 8 6 -0.032903299 -0.007893076 -0.007433609 9 1 -0.000487648 -0.000406886 -0.000359187 10 1 0.002349477 0.000873463 0.001117516 11 6 0.029479505 0.016296599 0.012092400 12 1 -0.001757682 -0.000639207 -0.000540871 13 1 -0.001758934 -0.000649538 -0.000959646 14 6 0.029503572 -0.016235223 0.012076918 15 1 -0.001761488 0.000643070 -0.000960641 16 1 -0.001761655 0.000634166 -0.000542545 ------------------------------------------------------------------- Cartesian Forces: Max 0.032919036 RMS 0.010511491 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 = 0.000013475 at pt 17 Maximum DWI gradient std dev = 0.010500681 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302987 -1.397006 0.501538 2 1 0 0.231484 -2.472690 0.397084 3 1 0 0.081520 -1.054646 1.509580 4 6 0 1.240576 -0.686610 -0.288644 5 1 0 1.840042 -1.228935 -1.017907 6 6 0 1.238732 0.689756 -0.288573 7 1 0 1.836725 1.233767 -1.017786 8 6 0 0.299226 1.397559 0.501697 9 1 0 0.224997 2.473089 0.397482 10 1 0 0.078745 1.054453 1.509714 11 6 0 -1.436732 0.713654 -0.230609 12 1 0 -1.353234 1.231621 -1.179872 13 1 0 -2.045709 1.234675 0.499491 14 6 0 -1.434981 -0.717085 -0.230509 15 1 0 -2.042473 -1.239500 0.499816 16 1 0 -1.350255 -1.235014 -1.179670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083106 0.000000 3 H 1.087386 1.808587 0.000000 4 C 1.417082 2.163000 2.170822 0.000000 5 H 2.167833 2.477213 3.083986 1.088715 0.000000 6 C 2.419601 3.389062 2.759607 1.376368 2.138897 7 H 3.403184 4.279775 3.834730 2.138899 2.462704 8 C 2.794567 3.872255 2.660175 2.419615 3.403202 9 H 3.872279 4.945783 3.701656 3.389081 4.279800 10 H 2.660142 3.701622 2.109100 2.759573 3.834696 11 C 2.831527 3.650990 2.908647 3.021934 3.889825 12 H 3.532689 4.326667 3.810340 3.346902 4.034549 13 H 3.527340 4.352086 3.284262 3.887437 4.844681 14 C 2.004674 2.500626 2.332731 2.676362 3.407017 15 H 2.350743 2.588859 2.359055 3.421369 4.168635 16 H 2.363453 2.553408 3.051980 2.794115 3.194401 6 7 8 9 10 6 C 0.000000 7 H 1.088712 0.000000 8 C 1.417104 2.167846 0.000000 9 H 2.163009 2.477211 1.083114 0.000000 10 H 2.170809 3.083975 1.087397 1.808584 0.000000 11 C 2.676199 3.406711 2.004382 2.500291 2.332710 12 H 2.793980 3.194075 2.363437 2.553449 3.052183 13 H 3.421336 4.168384 2.350587 2.588471 2.359308 14 C 3.021808 3.889690 2.831135 3.650632 2.908279 15 H 3.887145 4.844413 3.526704 4.351460 3.283546 16 H 3.346887 4.034591 3.532453 4.326530 3.810050 11 12 13 14 15 11 C 0.000000 12 H 1.084602 0.000000 13 H 1.084141 1.816532 0.000000 14 C 1.430740 2.169200 2.171464 0.000000 15 H 2.171463 3.066405 2.474177 1.084130 0.000000 16 H 2.169217 2.466638 3.066366 1.084590 1.816552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371988 3.9732271 2.5035953 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270639989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= -0.000157 0.000000 0.000165 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) = 0.100372482849 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=1.06D-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 -0.046288313 0.011371165 -0.011342040 2 1 -0.000735865 0.000572430 -0.000533048 3 1 0.003174779 -0.001230655 0.001420400 4 6 0.004959223 0.012417464 -0.006884145 5 1 0.001586988 -0.000712864 0.001897018 6 6 0.004994735 -0.012400876 -0.006883279 7 1 0.001586525 0.000717059 0.001898177 8 6 -0.046262486 -0.011476217 -0.011356694 9 1 -0.000729150 -0.000572565 -0.000531469 10 1 0.003168020 0.001238996 0.001418316 11 6 0.041940079 0.021988429 0.017459906 12 1 -0.002313057 -0.000967296 -0.000664059 13 1 -0.002369624 -0.000982331 -0.001337462 14 6 0.041979566 -0.021897878 0.017442344 15 1 -0.002372639 0.000973846 -0.001337820 16 1 -0.002318783 0.000961293 -0.000666146 ------------------------------------------------------------------- Cartesian Forces: Max 0.046288313 RMS 0.014733776 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006501140 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285511 -1.392653 0.497059 2 1 0 0.227951 -2.470127 0.394578 3 1 0 0.095291 -1.060049 1.515851 4 6 0 1.242315 -0.682260 -0.291169 5 1 0 1.847433 -1.232323 -1.009126 6 6 0 1.240484 0.685411 -0.291099 7 1 0 1.844111 1.237174 -1.009001 8 6 0 0.281761 1.393166 0.497213 9 1 0 0.221491 2.470525 0.394982 10 1 0 0.092487 1.059892 1.515976 11 6 0 -1.420784 0.721741 -0.223924 12 1 0 -1.363138 1.227235 -1.182815 13 1 0 -2.056143 1.230242 0.493762 14 6 0 -1.419019 -0.725138 -0.223831 15 1 0 -2.052919 -1.235103 0.494087 16 1 0 -1.360184 -1.230653 -1.182622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083866 0.000000 3 H 1.088461 1.806426 0.000000 4 C 1.428789 2.166946 2.173410 0.000000 5 H 2.175752 2.474927 3.078179 1.088209 0.000000 6 C 2.418991 3.384199 2.761008 1.367672 2.135803 7 H 3.407850 4.280898 3.835425 2.135806 2.469499 8 C 2.785822 3.865031 2.662829 2.419009 3.407870 9 H 3.865057 4.940657 3.706376 3.384219 4.280922 10 H 2.662786 3.706335 2.119943 2.760973 3.835391 11 C 2.811036 3.645394 2.915490 3.011285 3.887949 12 H 3.521908 4.323219 3.826419 3.351057 4.048130 13 H 3.516096 4.349673 3.304356 3.892763 4.853947 14 C 1.967405 2.477887 2.330621 2.662531 3.397592 15 H 2.343734 2.595680 2.385258 3.432322 4.180000 16 H 2.357093 2.558521 3.070713 2.805072 3.212306 6 7 8 9 10 6 C 0.000000 7 H 1.088206 0.000000 8 C 1.428811 2.175765 0.000000 9 H 2.166953 2.474919 1.083875 0.000000 10 H 2.173396 3.078169 1.088473 1.806420 0.000000 11 C 2.662364 3.397287 1.967108 2.477572 2.330577 12 H 2.804920 3.211971 2.357058 2.558567 3.070882 13 H 3.432287 4.179753 2.343577 2.595319 2.385487 14 C 3.011168 3.887825 2.810653 3.645061 2.915117 15 H 3.892480 4.853687 3.515472 4.349074 3.303639 16 H 3.351058 4.048188 3.521684 4.323107 3.826131 11 12 13 14 15 11 C 0.000000 12 H 1.085503 0.000000 13 H 1.085047 1.814159 0.000000 14 C 1.446881 2.175898 2.178159 0.000000 15 H 2.178159 3.057925 2.465347 1.085034 0.000000 16 H 2.175917 2.457889 3.057879 1.085490 1.814182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498699 4.0104974 2.5189540 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4347225581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000086 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) = 0.915974562882E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-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=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-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=9.11D-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 -0.054829058 0.014180851 -0.014759498 2 1 -0.001007262 0.000720404 -0.000702057 3 1 0.003506695 -0.001452788 0.001369309 4 6 0.004785512 0.011851570 -0.007528368 5 1 0.001977409 -0.000924620 0.002427665 6 6 0.004819240 -0.011835024 -0.007527952 7 1 0.001976243 0.000929741 0.002428653 8 6 -0.054792984 -0.014305327 -0.014774801 9 1 -0.001000201 -0.000721155 -0.000700500 10 1 0.003499205 0.001461895 0.001367178 11 6 0.050486923 0.024526689 0.021346758 12 1 -0.002446648 -0.001255693 -0.000575770 13 1 -0.002526711 -0.001275400 -0.001560438 14 6 0.050535586 -0.024416981 0.021328480 15 1 -0.002530295 0.001266217 -0.001560547 16 1 -0.002453652 0.001249624 -0.000578111 ------------------------------------------------------------------- Cartesian Forces: Max 0.054829058 RMS 0.017438032 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 = 0.000018823 at pt 45 Maximum DWI gradient std dev = 0.004529870 at pt 35 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04509 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267993 -1.388016 0.492106 2 1 0 0.223785 -2.467326 0.391734 3 1 0 0.108018 -1.065440 1.520741 4 6 0 1.243668 -0.678837 -0.293472 5 1 0 1.855143 -1.236010 -0.999600 6 6 0 1.241846 0.681994 -0.293402 7 1 0 1.851816 1.240881 -0.999472 8 6 0 0.264255 1.388489 0.492256 9 1 0 0.217352 2.467720 0.392144 10 1 0 0.105186 1.065317 1.520857 11 6 0 -1.404505 0.729302 -0.216992 12 1 0 -1.371810 1.222374 -1.184808 13 1 0 -2.065304 1.225325 0.488106 14 6 0 -1.402724 -0.732664 -0.216904 15 1 0 -2.062094 -1.230220 0.488430 16 1 0 -1.368883 -1.225813 -1.184625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084869 0.000000 3 H 1.089833 1.803702 0.000000 4 C 1.439448 2.169876 2.174978 0.000000 5 H 2.183423 2.472504 3.071425 1.087639 0.000000 6 C 2.418750 3.379952 2.762283 1.360833 2.133914 7 H 3.412389 4.282142 3.835547 2.133916 2.476894 8 C 2.776508 3.857338 2.665326 2.418772 3.412412 9 H 3.857364 4.935051 3.710648 3.379973 4.282165 10 H 2.665272 3.710600 2.130759 2.762246 3.835513 11 C 2.789822 3.638724 2.920367 3.000254 3.885901 12 H 3.509292 4.318020 3.839789 3.354073 4.060934 13 H 3.503404 4.345675 3.322239 3.896921 4.862237 14 C 1.929631 2.454593 2.326476 2.648046 3.388165 15 H 2.335427 2.600966 2.408777 3.441432 4.190347 16 H 2.348851 2.561807 3.086415 2.814029 3.229347 6 7 8 9 10 6 C 0.000000 7 H 1.087637 0.000000 8 C 1.439471 2.183435 0.000000 9 H 2.169880 2.472490 1.084879 0.000000 10 H 2.174964 3.071416 1.089846 1.803693 0.000000 11 C 2.647877 3.387863 1.929332 2.454295 2.326412 12 H 2.813861 3.229003 2.348797 2.561855 3.086553 13 H 3.441396 4.190103 2.335270 2.600629 2.408985 14 C 3.000143 3.885785 2.789448 3.638412 2.919990 15 H 3.896646 4.861984 3.502793 4.345102 3.321521 16 H 3.354089 4.061006 3.509081 4.317931 3.839504 11 12 13 14 15 11 C 0.000000 12 H 1.086672 0.000000 13 H 1.086213 1.810962 0.000000 14 C 1.461967 2.181735 2.183981 0.000000 15 H 2.183981 3.048186 2.455547 1.086199 0.000000 16 H 2.181755 2.448189 3.048132 1.086657 1.810987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643302 4.0504999 2.5349353 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5673419665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.817196461037E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 -0.059544167 0.016269266 -0.017601586 2 1 -0.001287717 0.000844397 -0.000864182 3 1 0.003467692 -0.001551841 0.001105489 4 6 0.003901241 0.010034150 -0.007432256 5 1 0.002221671 -0.001082266 0.002844685 6 6 0.003929984 -0.010019615 -0.007432100 7 1 0.002219953 0.001087940 0.002845480 8 6 -0.059498284 -0.016403249 -0.017616329 9 1 -0.001280455 -0.000845843 -0.000862714 10 1 0.003459907 0.001560785 0.001103470 11 6 0.055812485 0.024780979 0.023968832 12 1 -0.002272385 -0.001480534 -0.000364167 13 1 -0.002355792 -0.001502940 -0.001639503 14 6 0.055865964 -0.024660341 0.023950994 15 1 -0.002359914 0.001493998 -0.001639552 16 1 -0.002280182 0.001475113 -0.000366561 ------------------------------------------------------------------- Cartesian Forces: Max 0.059544167 RMS 0.018979149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014001 at pt 45 Maximum DWI gradient std dev = 0.003303699 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30636 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250486 -1.383122 0.486688 2 1 0 0.218904 -2.464294 0.388507 3 1 0 0.119486 -1.070732 1.524225 4 6 0 1.244631 -0.676206 -0.295552 5 1 0 1.863067 -1.239955 -0.989330 6 6 0 1.242817 0.679367 -0.295482 7 1 0 1.859734 1.244846 -0.989200 8 6 0 0.246763 1.383556 0.486833 9 1 0 0.212496 2.464682 0.388921 10 1 0 0.116628 1.070638 1.524334 11 6 0 -1.387942 0.736305 -0.209830 12 1 0 -1.379063 1.217103 -1.185837 13 1 0 -2.072996 1.219998 0.482668 14 6 0 -1.386145 -0.739631 -0.209746 15 1 0 -2.069800 -1.224923 0.482992 16 1 0 -1.376163 -1.220559 -1.185662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086080 0.000000 3 H 1.091436 1.800488 0.000000 4 C 1.449122 2.171937 2.175590 0.000000 5 H 2.190786 2.469961 3.063767 1.087016 0.000000 6 C 2.418754 3.376217 2.763340 1.355574 2.133057 7 H 3.416744 4.283470 3.835057 2.133059 2.484804 8 C 2.766680 3.849207 2.667566 2.418779 3.416769 9 H 3.849233 4.928980 3.714393 3.376239 4.283492 10 H 2.667501 3.714338 2.141371 2.763303 3.835022 11 C 2.767950 3.630949 2.923126 2.988808 3.883591 12 H 3.494844 4.311002 3.850230 3.355741 4.072733 13 H 3.489243 4.340009 3.337553 3.899727 4.869368 14 C 1.891470 2.430751 2.320174 2.632939 3.378676 15 H 2.325676 2.604446 2.429180 3.448576 4.199453 16 H 2.338625 2.563030 3.098855 2.820847 3.245233 6 7 8 9 10 6 C 0.000000 7 H 1.087013 0.000000 8 C 1.449146 2.190797 0.000000 9 H 2.171939 2.469942 1.086091 0.000000 10 H 2.175575 3.063759 1.091449 1.800476 0.000000 11 C 2.632769 3.378376 1.891172 2.430471 2.320093 12 H 2.820665 3.244879 2.338555 2.563080 3.098963 13 H 3.448539 4.199211 2.325521 2.604131 2.429368 14 C 2.988703 3.883481 2.767586 3.630658 2.922744 15 H 3.899459 4.869122 3.488645 4.339460 3.336834 16 H 3.355771 4.072818 3.494645 4.310934 3.849946 11 12 13 14 15 11 C 0.000000 12 H 1.088042 0.000000 13 H 1.087572 1.807059 0.000000 14 C 1.475937 2.186690 2.188915 0.000000 15 H 2.188915 3.037367 2.444923 1.087557 0.000000 16 H 2.186711 2.437664 3.037305 1.088027 1.807086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807600 4.0933323 2.5516054 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7266475335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= -0.000017 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) = 0.712751499747E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-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 -0.061501141 0.017648931 -0.019815138 2 1 -0.001551523 0.000935928 -0.001013079 3 1 0.003192320 -0.001562453 0.000747721 4 6 0.002699556 0.007932075 -0.006936734 5 1 0.002349946 -0.001189421 0.003165172 6 6 0.002722844 -0.007920454 -0.006936804 7 1 0.002347824 0.001195344 0.003165776 8 6 -0.061446238 -0.017785327 -0.019828245 9 1 -0.001544228 -0.000938020 -0.001011754 10 1 0.003184628 0.001570661 0.000745957 11 6 0.058660403 0.023675920 0.025580081 12 1 -0.001915521 -0.001638700 -0.000106992 13 1 -0.001993482 -0.001659649 -0.001605122 14 6 0.058716268 -0.023550629 0.025563662 15 1 -0.001998002 0.001651499 -0.001605201 16 1 -0.001923652 0.001634298 -0.000109299 ------------------------------------------------------------------- Cartesian Forces: Max 0.061501141 RMS 0.019695659 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475621 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56762 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233038 -1.378017 0.480829 2 1 0 0.213280 -2.461061 0.384862 3 1 0 0.129578 -1.075871 1.526359 4 6 0 1.245219 -0.674210 -0.297423 5 1 0 1.871130 -1.244118 -0.978305 6 6 0 1.243411 0.677373 -0.297352 7 1 0 1.867789 1.249029 -0.978173 8 6 0 0.229332 1.378413 0.480971 9 1 0 0.206895 2.461441 0.385281 10 1 0 0.126694 1.075803 1.526462 11 6 0 -1.371153 0.742751 -0.202458 12 1 0 -1.384811 1.211484 -1.185951 13 1 0 -2.079136 1.214338 0.477573 14 6 0 -1.369340 -0.746042 -0.202380 15 1 0 -2.075956 -1.219290 0.477897 16 1 0 -1.381938 -1.214954 -1.185784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087467 0.000000 3 H 1.093219 1.796878 0.000000 4 C 1.457920 2.173303 2.175354 0.000000 5 H 2.197805 2.467315 3.055266 1.086352 0.000000 6 C 2.418894 3.372886 2.764129 1.351585 2.133039 7 H 3.420887 4.284861 3.833955 2.133041 2.493149 8 C 2.756433 3.840710 2.669512 2.418923 3.420915 9 H 3.840736 4.922506 3.717608 3.372908 4.284882 10 H 2.669436 3.717547 2.151676 2.764091 3.833921 11 C 2.745536 3.622124 2.923762 2.976945 3.880977 12 H 3.478665 4.302202 3.857719 3.355948 4.083412 13 H 3.473682 4.332704 3.350138 3.901099 4.875263 14 C 1.853047 2.406414 2.311726 2.617272 3.369093 15 H 2.314445 2.606003 2.446266 3.453756 4.207211 16 H 2.326444 2.562115 3.108013 2.825517 3.259809 6 7 8 9 10 6 C 0.000000 7 H 1.086349 0.000000 8 C 1.457944 2.197814 0.000000 9 H 2.173304 2.467290 1.087479 0.000000 10 H 2.175339 3.055260 1.093233 1.796864 0.000000 11 C 2.617102 3.368797 1.852753 2.406152 2.311631 12 H 2.825320 3.259446 2.326361 2.562166 3.108094 13 H 3.453717 4.206973 2.314294 2.605710 2.446436 14 C 2.976844 3.880872 2.745183 3.621852 2.923377 15 H 3.900838 4.875024 3.473099 4.332178 3.349419 16 H 3.355991 4.083509 3.478479 4.302153 3.857437 11 12 13 14 15 11 C 0.000000 12 H 1.089567 0.000000 13 H 1.089072 1.802612 0.000000 14 C 1.488794 2.190790 2.192997 0.000000 15 H 2.192997 3.025679 2.433630 1.089057 0.000000 16 H 2.190812 2.426440 3.025608 1.089551 1.802641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991968 4.1389506 2.5689641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9128093973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.606435642510E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=2.52D-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=1.57D-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 -0.061390985 0.018335729 -0.021367731 2 1 -0.001777702 0.000989870 -0.001144206 3 1 0.002783615 -0.001515522 0.000372562 4 6 0.001425594 0.006016532 -0.006254682 5 1 0.002389498 -0.001251342 0.003404091 6 6 0.001444179 -0.006008066 -0.006254963 7 1 0.002387139 0.001257286 0.003404494 8 6 -0.061328078 -0.018469240 -0.021378270 9 1 -0.001770516 -0.000992512 -0.001143034 10 1 0.002776338 0.001522708 0.000371142 11 6 0.059521271 0.021805717 0.026345850 12 1 -0.001471749 -0.001735477 0.000145118 13 1 -0.001541183 -0.001748995 -0.001487464 14 6 0.059578321 -0.021680828 0.026331707 15 1 -0.001545910 0.001741919 -0.001487638 16 1 -0.001479833 0.001732222 0.000143024 ------------------------------------------------------------------- Cartesian Forces: Max 0.061390985 RMS 0.019788247 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= -0.0038869505 Current lowest Hessian eigenvalue = 0.0003127154 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967107 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82889 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215691 -1.372759 0.474564 2 1 0 0.206915 -2.457673 0.380769 3 1 0 0.138261 -1.080848 1.527244 4 6 0 1.245452 -0.672702 -0.299102 5 1 0 1.879293 -1.248468 -0.966483 6 6 0 1.243649 0.675867 -0.299032 7 1 0 1.875944 1.253399 -0.966350 8 6 0 0.212004 1.373117 0.474703 9 1 0 0.200555 2.458044 0.381192 10 1 0 0.135354 1.080802 1.527344 11 6 0 -1.354196 0.748660 -0.194902 12 1 0 -1.389053 1.205564 -1.185239 13 1 0 -2.083730 1.208411 0.472917 14 6 0 -1.352366 -0.751916 -0.194827 15 1 0 -2.080565 -1.213385 0.473240 16 1 0 -1.386207 -1.209043 -1.185078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088997 0.000000 3 H 1.095145 1.792977 0.000000 4 C 1.465963 2.174145 2.174396 0.000000 5 H 2.204458 2.464572 3.045975 1.085660 0.000000 6 C 2.419094 3.369870 2.764637 1.348571 2.133682 7 H 3.424817 4.286309 3.832266 2.133683 2.501869 8 C 2.745878 3.831945 2.671184 2.419126 3.424847 9 H 3.831970 4.915721 3.720359 3.369893 4.286329 10 H 2.671097 3.720291 2.161652 2.764598 3.832231 11 C 2.722710 3.612345 2.922382 2.964675 3.878054 12 H 3.460910 4.291713 3.862374 3.354659 4.092946 13 H 3.456845 4.323855 3.359994 3.901033 4.879926 14 C 1.814479 2.381654 2.301238 2.601117 3.359411 15 H 2.301781 2.605642 2.460017 3.457057 4.213610 16 H 2.312422 2.559100 3.114022 2.828117 3.273046 6 7 8 9 10 6 C 0.000000 7 H 1.085658 0.000000 8 C 1.465986 2.204465 0.000000 9 H 2.174144 2.464542 1.089009 0.000000 10 H 2.174382 3.045973 1.095160 1.792961 0.000000 11 C 2.600950 3.359121 1.814194 2.381412 2.301132 12 H 2.827908 3.272676 2.312329 2.559153 3.114079 13 H 3.457016 4.213375 2.301635 2.605370 2.460169 14 C 2.964578 3.877953 2.722369 3.612091 2.921992 15 H 3.900780 4.879693 3.456280 4.323352 3.359275 16 H 3.354715 4.093054 3.460737 4.291682 3.862094 11 12 13 14 15 11 C 0.000000 12 H 1.091211 0.000000 13 H 1.090676 1.797794 0.000000 14 C 1.500577 2.194080 2.196283 0.000000 15 H 2.196281 3.013313 2.421799 1.090661 0.000000 16 H 2.194100 2.414608 3.013232 1.091195 1.797824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195775 4.1872328 2.5869656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1250079530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000069 0.000000 0.000207 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) = 0.501199769822E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 -0.059587054 0.018341292 -0.022232807 2 1 -0.001950726 0.001003122 -0.001254577 3 1 0.002314048 -0.001435199 0.000025715 4 6 0.000214038 0.004443783 -0.005498480 5 1 0.002360888 -0.001273003 0.003570172 6 6 0.000229132 -0.004438325 -0.005498969 7 1 0.002358437 0.001278783 0.003570379 8 6 -0.059517374 -0.018467657 -0.022239989 9 1 -0.001943785 -0.001006159 -0.001253563 10 1 0.002307429 0.001441255 0.000024710 11 6 0.058661884 0.019493650 0.026350184 12 1 -0.001008793 -0.001778437 0.000362190 13 1 -0.001068174 -0.001777327 -0.001312043 14 6 0.058719462 -0.019373449 0.026339020 15 1 -0.001072902 0.001771399 -0.001312329 16 1 -0.001016510 0.001776272 0.000360386 ------------------------------------------------------------------- Cartesian Forces: Max 0.059587054 RMS 0.019354175 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660540 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09017 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198482 -1.367408 0.467922 2 1 0 0.199823 -2.454186 0.376179 3 1 0 0.145569 -1.085695 1.527003 4 6 0 1.245352 -0.671558 -0.300613 5 1 0 1.887556 -1.252990 -0.953780 6 6 0 1.243553 0.674725 -0.300542 7 1 0 1.884198 1.257941 -0.953647 8 6 0 0.194815 1.367730 0.468060 9 1 0 0.193486 2.454545 0.376605 10 1 0 0.142641 1.085669 1.527099 11 6 0 -1.337121 0.754054 -0.187181 12 1 0 -1.391848 1.199356 -1.183802 13 1 0 -2.086839 1.202261 0.468771 14 6 0 -1.335275 -0.757275 -0.187108 15 1 0 -2.083690 -1.207254 0.469093 16 1 0 -1.389028 -1.202841 -1.183648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090644 0.000000 3 H 1.097184 1.788883 0.000000 4 C 1.473360 2.174612 2.172835 0.000000 5 H 2.210724 2.461729 3.035917 1.084950 0.000000 6 C 2.419301 3.367106 2.764881 1.346284 2.134840 7 H 3.428550 4.287825 3.830024 2.134841 2.510933 8 C 2.735141 3.823024 2.672655 2.419335 3.428582 9 H 3.823047 4.908735 3.722769 3.367130 4.287845 10 H 2.672557 3.722695 2.171366 2.764842 3.829989 11 C 2.699599 3.601718 2.919156 2.952017 3.874848 12 H 3.441746 4.279640 3.864398 3.351890 4.101390 13 H 3.438879 4.313583 3.367231 3.899570 4.883413 14 C 1.775876 2.356549 2.288873 2.584544 3.349651 15 H 2.287785 2.603440 2.470536 3.458604 4.218704 16 H 2.296727 2.554089 3.117105 2.828776 3.285021 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 C 1.473383 2.210728 0.000000 9 H 2.174610 2.461694 1.090656 0.000000 10 H 2.172823 3.035919 1.097199 1.788866 0.000000 11 C 2.584381 3.349369 1.775604 2.356329 2.288759 12 H 2.828556 3.284644 2.296628 2.554145 3.117141 13 H 3.458562 4.218473 2.287646 2.603189 2.470674 14 C 2.951922 3.874750 2.699272 3.601481 2.918764 15 H 3.899325 4.883187 3.438333 4.313103 3.366515 16 H 3.351957 4.101507 3.441589 4.279628 3.864122 11 12 13 14 15 11 C 0.000000 12 H 1.092952 0.000000 13 H 1.092355 1.792769 0.000000 14 C 1.511329 2.196589 2.198819 0.000000 15 H 2.198815 3.000413 2.409517 1.092340 0.000000 16 H 2.196606 2.402198 3.000324 1.092936 1.792799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417846 4.2380314 2.6055382 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3619466082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000107 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) = 0.399631038315E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-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 -0.056251477 0.017662386 -0.022376152 2 1 -0.002059019 0.000973432 -0.001342102 3 1 0.001833848 -0.001339707 -0.000266244 4 6 -0.000860726 0.003219037 -0.004721337 5 1 0.002278567 -0.001257762 0.003666172 6 6 -0.000847917 -0.003216227 -0.004722009 7 1 0.002276172 0.001263233 0.003666187 8 6 -0.056176611 -0.017777871 -0.022379369 9 1 -0.002052456 -0.000976688 -0.001341242 10 1 0.001828061 0.001344651 -0.000266796 11 6 0.056187676 0.016895122 0.025618110 12 1 -0.000573819 -0.001774325 0.000527391 13 1 -0.000621005 -0.001750982 -0.001099291 14 6 0.056245166 -0.016783525 0.025610439 15 1 -0.000625535 0.001746144 -0.001099687 16 1 -0.000580923 0.001773083 0.000525931 ------------------------------------------------------------------- Cartesian Forces: Max 0.056251477 RMS 0.018426590 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488884 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35145 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181445 -1.362033 0.460924 2 1 0 0.192003 -2.450662 0.371010 3 1 0 0.151583 -1.090496 1.525756 4 6 0 1.244933 -0.670682 -0.301974 5 1 0 1.895969 -1.257687 -0.940040 6 6 0 1.243138 0.673849 -0.301904 7 1 0 1.892602 1.262659 -0.939907 8 6 0 0.177803 1.362322 0.461062 9 1 0 0.185690 2.451009 0.371439 10 1 0 0.148634 1.090486 1.525851 11 6 0 -1.319975 0.758942 -0.179307 12 1 0 -1.393292 1.192838 -1.181749 13 1 0 -2.088555 1.195901 0.465192 14 6 0 -1.318111 -0.762129 -0.179237 15 1 0 -2.085423 -1.200911 0.465512 16 1 0 -1.390497 -1.196327 -1.181599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092386 0.000000 3 H 1.099314 1.784691 0.000000 4 C 1.480198 2.174832 2.170772 0.000000 5 H 2.216570 2.458768 3.025060 1.084229 0.000000 6 C 2.419486 3.364560 2.764913 1.344532 2.136408 7 H 3.432112 4.289439 3.827268 2.136408 2.520348 8 C 2.724357 3.814073 2.674056 2.419523 3.432146 9 H 3.814094 4.901675 3.725032 3.364585 4.289459 10 H 2.673948 3.724952 2.180984 2.764874 3.827234 11 C 2.676321 3.590332 2.914300 2.938983 3.871409 12 H 3.421336 4.266065 3.864044 3.347677 4.108861 13 H 3.419934 4.302004 3.372036 3.896770 4.885817 14 C 1.737342 2.331171 2.274824 2.567610 3.339867 15 H 2.272591 2.599514 2.478003 3.458532 4.222591 16 H 2.279549 2.547206 3.117528 2.827637 3.295903 6 7 8 9 10 6 C 0.000000 7 H 1.084228 0.000000 8 C 1.480219 2.216570 0.000000 9 H 2.174829 2.458730 1.092398 0.000000 10 H 2.170763 3.025067 1.099327 1.784674 0.000000 11 C 2.567453 3.339595 1.737089 2.330974 2.274708 12 H 2.827408 3.295521 2.279449 2.547267 3.117548 13 H 3.458489 4.222366 2.272463 2.599284 2.478129 14 C 2.938890 3.871313 2.676011 3.590114 2.913906 15 H 3.896532 4.885597 3.419411 4.301549 3.371324 16 H 3.347753 4.108986 3.421196 4.266070 3.863771 11 12 13 14 15 11 C 0.000000 12 H 1.094774 0.000000 13 H 1.094087 1.787684 0.000000 14 C 1.521072 2.198313 2.200626 0.000000 15 H 2.200619 2.987063 2.396814 1.094074 0.000000 16 H 2.198326 2.389167 2.986965 1.094759 1.787713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656754 4.2912066 2.6245940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6221741457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000143 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) = 0.304248468792E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.051410914 0.016275890 -0.021749617 2 1 -0.002093050 0.000898585 -0.001405021 3 1 0.001378204 -0.001242765 -0.000488080 4 6 -0.001751604 0.002289713 -0.003943365 5 1 0.002152152 -0.001206618 0.003689075 6 6 -0.001740031 -0.002289058 -0.003944160 7 1 0.002149961 0.001211658 0.003688907 8 6 -0.051333069 -0.016377045 -0.021748536 9 1 -0.002087000 -0.000901872 -0.001404307 10 1 0.001373354 0.001246701 -0.000488173 11 6 0.052089453 0.014070180 0.024132809 12 1 -0.000199934 -0.001727306 0.000631588 13 1 -0.000231488 -0.001674443 -0.000865000 14 6 0.052145847 -0.013970913 0.024128872 15 1 -0.000235639 0.001670550 -0.000865493 16 1 -0.000206242 0.001726744 0.000630500 ------------------------------------------------------------------- Cartesian Forces: Max 0.052145847 RMS 0.016998998 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431156 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61274 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164625 -1.356721 0.453574 2 1 0 0.183420 -2.447181 0.365110 3 1 0 0.156416 -1.095403 1.523609 4 6 0 1.244197 -0.669999 -0.303201 5 1 0 1.904648 -1.262585 -0.924993 6 6 0 1.242406 0.673166 -0.303131 7 1 0 1.901272 1.267576 -0.924861 8 6 0 0.161010 1.356977 0.453713 9 1 0 0.177131 2.447515 0.365542 10 1 0 0.153449 1.095408 1.523704 11 6 0 -1.302803 0.763311 -0.171286 12 1 0 -1.393501 1.185939 -1.179177 13 1 0 -2.088982 1.189309 0.462233 14 6 0 -1.300919 -0.766467 -0.171216 15 1 0 -2.085865 -1.194334 0.462552 16 1 0 -1.390730 -1.189429 -1.179032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094204 0.000000 3 H 1.101512 1.780492 0.000000 4 C 1.486530 2.174916 2.168287 0.000000 5 H 2.221934 2.455658 3.013289 1.083503 0.000000 6 C 2.419640 3.362226 2.764813 1.343167 2.138319 7 H 3.435544 4.291208 3.824029 2.138319 2.530164 8 C 2.713701 3.805256 2.675606 2.419679 3.435580 9 H 3.805275 4.894700 3.727441 3.362252 4.291228 10 H 2.675488 3.727355 2.190813 2.764774 3.823995 11 C 2.652985 3.578245 2.908059 2.925575 3.867825 12 H 3.399817 4.251008 3.861582 3.342049 4.115539 13 H 3.400160 4.289208 3.374646 3.892685 4.887255 14 C 1.698995 2.305582 2.259304 2.550361 3.330161 15 H 2.256358 2.593988 2.482630 3.456966 4.225415 16 H 2.261088 2.538555 3.115569 2.824841 3.305965 6 7 8 9 10 6 C 0.000000 7 H 1.083502 0.000000 8 C 1.486549 2.221930 0.000000 9 H 2.174913 2.455617 1.094215 0.000000 10 H 2.168280 3.013303 1.101524 1.780476 0.000000 11 C 2.550215 3.329903 1.698768 2.305413 2.259192 12 H 2.824605 3.305582 2.260993 2.538624 3.115576 13 H 3.456924 4.225196 2.256246 2.593780 2.482747 14 C 2.925482 3.867731 2.652695 3.578047 2.907665 15 H 3.892456 4.887042 3.399664 4.288779 3.373943 16 H 3.342135 4.115673 3.399697 4.251030 3.861314 11 12 13 14 15 11 C 0.000000 12 H 1.096670 0.000000 13 H 1.095855 1.782676 0.000000 14 C 1.529779 2.199192 2.201672 0.000000 15 H 2.201661 2.973271 2.383646 1.095843 0.000000 16 H 2.199199 2.375370 2.973164 1.096657 1.782704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910955 4.3466450 2.6440262 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9042429160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000179 0.000000 0.000293 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) = 0.217681031554E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=9.47D-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=2.30D-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 -0.045007604 0.014139020 -0.020290653 2 1 -0.002043155 0.000776039 -0.001441336 3 1 0.000972434 -0.001154960 -0.000630615 4 6 -0.002417493 0.001589403 -0.003164999 5 1 0.001986985 -0.001117132 0.003629204 6 6 -0.002406317 -0.001590292 -0.003165822 7 1 0.001985154 0.001121635 0.003628871 8 6 -0.044930003 -0.014222619 -0.020285372 9 1 -0.002037774 -0.000779165 -0.001440769 10 1 0.000968561 0.001158046 -0.000630276 11 6 0.046276185 0.011031366 0.021847917 12 1 0.000088584 -0.001637434 0.000670038 13 1 0.000077620 -0.001548976 -0.000621237 14 6 0.046329626 -0.010948022 0.021847539 15 1 0.000073998 0.001545828 -0.000621805 16 1 0.000083199 0.001637263 0.000669315 ------------------------------------------------------------------- Cartesian Forces: Max 0.046329626 RMS 0.015040405 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509181 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87403 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148089 -1.351600 0.445847 2 1 0 0.173971 -2.443859 0.358189 3 1 0 0.160216 -1.100695 1.520639 4 6 0 1.243130 -0.669457 -0.304301 5 1 0 1.913825 -1.267733 -0.908159 6 6 0 1.241343 0.672624 -0.304231 7 1 0 1.910442 1.272744 -0.908029 8 6 0 0.144505 1.351827 0.445989 9 1 0 0.167706 2.444179 0.358623 10 1 0 0.157233 1.100713 1.520736 11 6 0 -1.285663 0.767101 -0.163106 12 1 0 -1.392605 1.178514 -1.176175 13 1 0 -2.088216 1.182418 0.459980 14 6 0 -1.283759 -0.770227 -0.163036 15 1 0 -2.085115 -1.187457 0.460295 16 1 0 -1.389858 -1.182004 -1.176033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096077 0.000000 3 H 1.103756 1.776392 0.000000 4 C 1.492365 2.174970 2.165427 0.000000 5 H 2.226699 2.452346 3.000351 1.082779 0.000000 6 C 2.419773 3.360141 2.764714 1.342082 2.140547 7 H 3.438903 4.293225 3.820332 2.140547 2.540479 8 C 2.703429 3.796816 2.677683 2.419814 3.438939 9 H 3.796832 4.888042 3.730479 3.360169 4.293246 10 H 2.677557 3.730387 2.201410 2.764676 3.820299 11 C 2.629708 3.565465 2.900728 2.911774 3.864243 12 H 3.377302 4.234386 3.857312 3.335006 4.121703 13 H 3.379720 4.275247 3.375359 3.887343 4.887881 14 C 1.661001 2.279846 2.242551 2.532840 3.320733 15 H 2.239275 2.586976 2.484626 3.454004 4.227367 16 H 2.241548 2.528176 3.111491 2.820505 3.315634 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 C 1.492381 2.226691 0.000000 9 H 2.174967 2.452304 1.096086 0.000000 10 H 2.165424 3.000373 1.103767 1.776378 0.000000 11 C 2.532707 3.320493 1.660807 2.279709 2.242448 12 H 2.820265 3.315253 2.241464 2.528257 3.111492 13 H 3.453965 4.227159 2.239182 2.586793 2.484738 14 C 2.911683 3.864151 2.629441 3.565289 2.900338 15 H 3.887123 4.887676 3.379256 4.274847 3.374668 16 H 3.335102 4.121844 3.377206 4.234428 3.857052 11 12 13 14 15 11 C 0.000000 12 H 1.098639 0.000000 13 H 1.097641 1.777890 0.000000 14 C 1.537328 2.199065 2.201845 0.000000 15 H 2.201828 2.958956 2.369877 1.097631 0.000000 16 H 2.199065 2.360520 2.958840 1.098627 1.777915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178657 4.4042646 2.6636845 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2066245638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000216 0.000000 0.000340 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) = 0.142766414279E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=8.60D-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=8.92D-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 -0.036945264 0.011196251 -0.017927533 2 1 -0.001896804 0.000603099 -0.001448049 3 1 0.000635744 -0.001084975 -0.000687890 4 6 -0.002805904 0.001055310 -0.002371711 5 1 0.001783701 -0.000981649 0.003467071 6 6 -0.002794538 -0.001056991 -0.002372421 7 1 0.001782400 0.000985518 0.003466606 8 6 -0.036872685 -0.011259445 -0.017918815 9 1 -0.001892285 -0.000605876 -0.001447641 10 1 0.000632817 0.001087410 -0.000687189 11 6 0.038606215 0.007784787 0.018699902 12 1 0.000271754 -0.001498673 0.000640770 13 1 0.000288479 -0.001371002 -0.000377573 14 6 0.038653508 -0.007720718 0.018702287 15 1 0.000285499 0.001368375 -0.000378187 16 1 0.000267364 0.001498580 0.000640372 ------------------------------------------------------------------- Cartesian Forces: Max 0.038653508 RMS 0.012508944 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001813981 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13531 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131975 -1.346912 0.437653 2 1 0 0.163430 -2.440905 0.349637 3 1 0 0.163185 -1.106941 1.516871 4 6 0 1.241692 -0.669017 -0.305256 5 1 0 1.923976 -1.273205 -0.888638 6 6 0 1.239911 0.672183 -0.305187 7 1 0 1.920586 1.278238 -0.888511 8 6 0 0.128424 1.347113 0.437799 9 1 0 0.157188 2.441210 0.350073 10 1 0 0.160188 1.106972 1.516973 11 6 0 -1.268668 0.770158 -0.154731 12 1 0 -1.390767 1.170294 -1.172812 13 1 0 -2.086337 1.175094 0.458604 14 6 0 -1.266742 -0.773257 -0.154659 15 1 0 -2.083251 -1.180147 0.458915 16 1 0 -1.388043 -1.173786 -1.172671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097978 0.000000 3 H 1.106017 1.772539 0.000000 4 C 1.497640 2.175113 2.162198 0.000000 5 H 2.230638 2.448748 2.985716 1.082076 0.000000 6 C 2.419933 3.358410 2.764872 1.341201 2.143104 7 H 3.442275 4.295653 3.816203 2.143103 2.551446 8 C 2.694027 3.789205 2.681042 2.419974 3.442311 9 H 3.789218 4.882119 3.735081 3.358439 4.295675 10 H 2.680910 3.734986 2.213916 2.764834 3.816170 11 C 2.606665 3.551931 2.892743 2.897548 3.860949 12 H 3.353903 4.215938 3.851619 3.326494 4.127828 13 H 3.358848 4.260137 3.374606 3.880722 4.887928 14 C 1.623676 2.254053 2.224872 2.515112 3.312002 15 H 2.221596 2.578571 2.484172 3.449704 4.228762 16 H 2.221164 2.515964 3.105546 2.814730 3.325662 6 7 8 9 10 6 C 0.000000 7 H 1.082076 0.000000 8 C 1.497652 2.230625 0.000000 9 H 2.175111 2.448706 1.097985 0.000000 10 H 2.162200 2.985747 1.106026 1.772528 0.000000 11 C 2.514995 3.311785 1.623525 2.253954 2.224785 12 H 2.814490 3.325288 2.221098 2.516063 3.105546 13 H 3.449670 4.228568 2.221529 2.578417 2.484283 14 C 2.897459 3.860860 2.606428 3.551779 2.892360 15 H 3.880514 4.887733 3.358422 4.259771 3.373933 16 H 3.326600 4.127977 3.353836 4.216003 3.851372 11 12 13 14 15 11 C 0.000000 12 H 1.100684 0.000000 13 H 1.099425 1.773515 0.000000 14 C 1.543416 2.197592 2.200886 0.000000 15 H 2.200863 2.943916 2.355243 1.099418 0.000000 16 H 2.197583 2.344082 2.943791 1.100675 1.773536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456945 4.4639737 2.6832800 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5269598267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000262 0.000000 0.000405 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) = 0.825459661900E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.027165449 0.007403653 -0.014598826 2 1 -0.001634383 0.000378523 -0.001419597 3 1 0.000383833 -0.001040628 -0.000656293 4 6 -0.002828899 0.000632705 -0.001531137 5 1 0.001535037 -0.000783330 0.003165536 6 6 -0.002817088 -0.000634218 -0.001531528 7 1 0.001534462 0.000786474 0.003165007 8 6 -0.027104840 -0.007444405 -0.014588432 9 1 -0.001630983 -0.000380773 -0.001419387 10 1 0.000381725 0.001042629 -0.000655365 11 6 0.028943671 0.004392074 0.014631670 12 1 0.000329066 -0.001295162 0.000545057 13 1 0.000385283 -0.001129534 -0.000143059 14 6 0.028979863 -0.004350072 0.014635157 15 1 0.000383003 0.001127223 -0.000143689 16 1 0.000325698 0.001294840 0.000544886 ------------------------------------------------------------------- Cartesian Forces: Max 0.028979863 RMS 0.009376723 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626884 at pt 73 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39653 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116638 -1.343260 0.428737 2 1 0 0.151335 -2.438821 0.337917 3 1 0 0.165681 -1.115582 1.512215 4 6 0 1.239806 -0.668657 -0.305960 5 1 0 1.936207 -1.279050 -0.864523 6 6 0 1.238034 0.671822 -0.305891 7 1 0 1.932816 1.284107 -0.864400 8 6 0 0.113124 1.343440 0.428891 9 1 0 0.145117 2.439110 0.338353 10 1 0 0.162668 1.115629 1.512324 11 6 0 -1.252150 0.772118 -0.146073 12 1 0 -1.388327 1.160780 -1.169111 13 1 0 -2.083396 1.167124 0.458560 14 6 0 -1.250204 -0.775196 -0.145999 15 1 0 -2.080325 -1.172197 0.458867 16 1 0 -1.385626 -1.164277 -1.168972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099867 0.000000 3 H 1.108227 1.769221 0.000000 4 C 1.502123 2.175506 2.158529 0.000000 5 H 2.233266 2.444729 2.968227 1.081456 0.000000 6 C 2.420281 3.357306 2.765912 1.340481 2.146024 7 H 3.445832 4.298771 3.811768 2.146021 2.563159 8 C 2.686702 3.783547 2.687590 2.420321 3.445867 9 H 3.783557 4.877935 3.743556 3.357336 4.298794 10 H 2.687455 3.743458 2.231214 2.765875 3.811736 11 C 2.584339 3.537534 2.885061 2.882922 3.858637 12 H 3.329903 4.195095 3.845293 3.316467 4.134982 13 H 3.338123 4.243986 3.373319 3.872758 4.887895 14 C 1.587853 2.228483 2.206868 2.497416 3.305052 15 H 2.203820 2.568905 2.481389 3.444094 4.230285 16 H 2.200342 2.501484 3.098013 2.807725 3.337730 6 7 8 9 10 6 C 0.000000 7 H 1.081456 0.000000 8 C 1.502130 2.233249 0.000000 9 H 2.175506 2.444691 1.099870 0.000000 10 H 2.158537 2.968270 1.108233 1.769214 0.000000 11 C 2.497322 3.304865 1.587755 2.228427 2.206805 12 H 2.807490 3.337371 2.200302 2.501605 3.098019 13 H 3.444068 4.230114 2.203785 2.568787 2.481506 14 C 2.882838 3.858555 2.584140 3.537412 2.884695 15 H 3.872566 4.887716 3.337746 4.243660 3.372675 16 H 3.316589 4.135143 3.329874 4.195188 3.845066 11 12 13 14 15 11 C 0.000000 12 H 1.102819 0.000000 13 H 1.101172 1.769880 0.000000 14 C 1.547315 2.194047 2.198251 0.000000 15 H 2.198223 2.927790 2.339323 1.101169 0.000000 16 H 2.194029 2.325059 2.927657 1.102813 1.769895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737279 4.5253384 2.7019643 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8579765569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000334 0.000000 0.000501 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) = 0.399958633903E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=5.67D-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 -0.015880760 0.002826446 -0.010330674 2 1 -0.001222072 0.000110274 -0.001343574 3 1 0.000228796 -0.001028411 -0.000538460 4 6 -0.002310920 0.000274582 -0.000579272 5 1 0.001213425 -0.000486805 0.002650449 6 6 -0.002299028 -0.000274610 -0.000579046 7 1 0.001213805 0.000489125 0.002649991 8 6 -0.015841447 -0.002844612 -0.010321729 9 1 -0.001220137 -0.000111832 -0.001343640 10 1 0.000227242 0.001030194 -0.000537542 11 6 0.017351618 0.001132394 0.009673606 12 1 0.000233195 -0.000993209 0.000392789 13 1 0.000353378 -0.000802130 0.000069770 14 6 0.017370291 -0.001113864 0.009675504 15 1 0.000351778 0.000800049 0.000069148 16 1 0.000230836 0.000992409 0.000392680 ------------------------------------------------------------------- Cartesian Forces: Max 0.017370291 RMS 0.005714163 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005018179 at pt 49 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65747 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103547 -1.342836 0.418311 2 1 0 0.137156 -2.439371 0.317936 3 1 0 0.168646 -1.131681 1.506237 4 6 0 1.237555 -0.668385 -0.305778 5 1 0 1.953567 -1.284620 -0.831619 6 6 0 1.235798 0.671552 -0.305708 7 1 0 1.950186 1.289712 -0.831500 8 6 0 0.100066 1.343005 0.418474 9 1 0 0.130953 2.439644 0.318368 10 1 0 0.165611 1.131755 1.506357 11 6 0 -1.237794 0.772108 -0.137018 12 1 0 -1.386942 1.149294 -1.164883 13 1 0 -2.079519 1.158537 0.461493 14 6 0 -1.235837 -0.775177 -0.136944 15 1 0 -2.076467 -1.163640 0.461790 16 1 0 -1.384268 -1.152809 -1.164747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101632 0.000000 3 H 1.110139 1.767230 0.000000 4 C 1.505046 2.176301 2.154208 0.000000 5 H 2.233447 2.440138 2.945319 1.081169 0.000000 6 C 2.421560 3.357646 2.770128 1.339938 2.149042 7 H 3.449987 4.302829 3.808155 2.149039 2.574334 8 C 2.685843 3.783893 2.704072 2.421593 3.450016 9 H 3.783900 4.879019 3.763884 3.357674 4.302852 10 H 2.703941 3.763787 2.263439 2.770091 3.808121 11 C 2.565263 3.522934 2.881454 2.868946 3.859713 12 H 3.307382 4.171348 3.841561 3.306055 4.146565 13 H 3.320317 4.228380 3.375031 3.863849 4.889472 14 C 1.557079 2.204896 2.190825 2.481447 3.303695 15 H 2.187799 2.558967 2.476374 3.437613 4.234231 16 H 2.180774 2.483611 3.089684 2.801151 3.357006 6 7 8 9 10 6 C 0.000000 7 H 1.081170 0.000000 8 C 1.505050 2.233432 0.000000 9 H 2.176305 2.440112 1.101632 0.000000 10 H 2.154221 2.945375 1.110141 1.767228 0.000000 11 C 2.481376 3.303549 1.557037 2.204886 2.190794 12 H 2.800925 3.356677 2.180765 2.483756 3.089701 13 H 3.437597 4.234094 2.187800 2.558888 2.476503 14 C 2.868882 3.859652 2.565116 3.522854 2.881126 15 H 3.863688 4.889322 3.320006 4.228112 3.374444 16 H 3.306204 4.146751 3.307404 4.171480 3.841374 11 12 13 14 15 11 C 0.000000 12 H 1.104998 0.000000 13 H 1.102744 1.767724 0.000000 14 C 1.547286 2.187026 2.192983 0.000000 15 H 2.192957 2.910528 2.322179 1.102744 0.000000 16 H 2.187003 2.302104 2.910386 1.104996 1.767732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972918 4.5842339 2.7156015 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1564838968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.165406227910E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=9.06D-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=9.84D-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 -0.004772840 -0.001785357 -0.005694824 2 1 -0.000623269 -0.000132593 -0.001186919 3 1 0.000159058 -0.001035299 -0.000375039 4 6 -0.000905699 -0.000044609 0.000585472 5 1 0.000730502 -0.000036753 0.001785193 6 6 -0.000895587 0.000047833 0.000586663 7 1 0.000731962 0.000038060 0.001785109 8 6 -0.004762653 0.001784776 -0.005691334 9 1 -0.000623084 0.000131855 -0.001187403 10 1 0.000157568 0.001036951 -0.000374489 11 6 0.005254571 -0.000926007 0.004421324 12 1 -0.000044886 -0.000540810 0.000228615 13 1 0.000194409 -0.000368895 0.000235465 14 6 0.005252826 0.000924002 0.004418957 15 1 0.000193373 0.000367323 0.000234857 16 1 -0.000046251 0.000539523 0.000228353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694824 RMS 0.002187388 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 = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014493099 at pt 37 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91539 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098024 -1.350915 0.405942 2 1 0 0.126099 -2.446380 0.281146 3 1 0 0.172841 -1.165352 1.498621 4 6 0 1.237304 -0.668250 -0.302022 5 1 0 1.976344 -1.284875 -0.795058 6 6 0 1.235571 0.671430 -0.301947 7 1 0 1.973005 1.290016 -0.794930 8 6 0 0.094547 1.351090 0.406108 9 1 0 0.119880 2.446648 0.281556 10 1 0 0.169751 1.165474 1.498752 11 6 0 -1.233023 0.770355 -0.129051 12 1 0 -1.394420 1.139756 -1.159377 13 1 0 -2.076064 1.152932 0.471536 14 6 0 -1.231078 -0.773442 -0.128986 15 1 0 -2.073038 -1.158070 0.471812 16 1 0 -1.391773 -1.143315 -1.159251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102908 0.000000 3 H 1.110846 1.767898 0.000000 4 C 1.505059 2.176375 2.150002 0.000000 5 H 2.230437 2.435306 2.920252 1.081430 0.000000 6 C 2.425901 3.360307 2.783021 1.339681 2.149193 7 H 3.454297 4.304610 3.811798 2.149191 2.574893 8 C 2.702007 3.799657 2.744484 2.425918 3.454312 9 H 3.799663 4.893033 3.811903 3.360327 4.304628 10 H 2.744375 3.811819 2.330829 2.782985 3.811765 11 C 2.560798 3.516086 2.893567 2.863917 3.868795 12 H 3.298644 4.153006 3.851594 3.306042 4.168166 13 H 3.316656 4.223839 3.389236 3.859210 4.895832 14 C 1.544711 2.192911 2.184876 2.476675 3.315535 15 H 2.180604 2.555836 2.469486 3.434691 4.244824 16 H 2.170811 2.465088 3.084280 2.805811 3.390707 6 7 8 9 10 6 C 0.000000 7 H 1.081431 0.000000 8 C 1.505063 2.230432 0.000000 9 H 2.176383 2.435302 1.102907 0.000000 10 H 2.150016 2.920311 1.110847 1.767898 0.000000 11 C 2.476618 3.315428 1.544698 2.192922 2.184866 12 H 2.805595 3.390420 2.170812 2.465230 3.084306 13 H 3.434683 4.244725 2.180619 2.555771 2.469619 14 C 2.863901 3.868785 2.560712 3.516051 2.893312 15 H 3.859101 4.895735 3.316417 4.223633 3.388741 16 H 3.306237 4.168401 3.298720 4.153174 3.851474 11 12 13 14 15 11 C 0.000000 12 H 1.106380 0.000000 13 H 1.103534 1.767679 0.000000 14 C 1.543798 2.179154 2.187589 0.000000 15 H 2.187574 2.898499 2.311003 1.103536 0.000000 16 H 2.179138 2.283073 2.898356 1.106379 1.767683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962961 4.6135188 2.7083592 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164786586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000306 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) = 0.587129134544E-03 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=2.85D-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=9.38D-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 -0.000437132 -0.003134999 -0.003416181 2 1 -0.000154589 -0.000055140 -0.000939826 3 1 0.000069541 -0.000931850 -0.000337041 4 6 0.000619277 -0.000144297 0.001530729 5 1 0.000259179 0.000240077 0.000835235 6 6 0.000624913 0.000149492 0.001532417 7 1 0.000260591 -0.000239719 0.000835716 8 6 -0.000440726 0.003137728 -0.003416371 9 1 -0.000154915 0.000054786 -0.000940511 10 1 0.000067789 0.000933047 -0.000337095 11 6 -0.000128391 -0.000309765 0.001845577 12 1 -0.000301882 -0.000150193 0.000178231 13 1 0.000076251 -0.000070582 0.000304769 14 6 -0.000133189 0.000302499 0.001842216 15 1 0.000075654 0.000069956 0.000304218 16 1 -0.000302372 0.000148963 0.000177919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416371 RMS 0.001135343 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029667100 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16575 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096811 -1.361710 0.393501 2 1 0 0.121738 -2.454350 0.240483 3 1 0 0.175027 -1.203704 1.490251 4 6 0 1.240110 -0.668126 -0.295417 5 1 0 1.993887 -1.280910 -0.770970 6 6 0 1.238393 0.671321 -0.295336 7 1 0 1.990592 1.286092 -0.770825 8 6 0 0.093320 1.361892 0.393665 9 1 0 0.115492 2.454620 0.240865 10 1 0 0.171861 1.203866 1.490389 11 6 0 -1.234829 0.769840 -0.122908 12 1 0 -1.410184 1.135792 -1.152631 13 1 0 -2.073035 1.150771 0.486137 14 6 0 -1.232895 -0.772953 -0.122852 15 1 0 -2.070027 -1.155928 0.486390 16 1 0 -1.407548 -1.139404 -1.152516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103584 0.000000 3 H 1.110831 1.768862 0.000000 4 C 1.504260 2.174521 2.147058 0.000000 5 H 2.227424 2.430009 2.902987 1.081589 0.000000 6 C 2.431238 3.362118 2.799069 1.339448 2.146672 7 H 3.457299 4.301891 3.822018 2.146673 2.567004 8 C 2.723603 3.819420 2.791318 2.431241 3.457301 9 H 3.819427 4.908974 3.866244 3.362128 4.301902 10 H 2.791232 3.866176 2.407572 2.799038 3.821994 11 C 2.565823 3.516779 2.912877 2.867548 3.879455 12 H 3.301374 4.144475 3.869232 3.318582 4.192113 13 H 3.321050 4.227797 3.406696 3.859552 4.902371 14 C 1.543170 2.189553 2.184008 2.481233 3.330195 15 H 2.178568 2.559336 2.459732 3.436012 4.255816 16 H 2.168567 2.451172 3.081054 2.822554 3.425691 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 C 1.504262 2.227425 0.000000 9 H 2.174529 2.430015 1.103583 0.000000 10 H 2.147071 2.903038 1.110831 1.768863 0.000000 11 C 2.481183 3.330113 1.543163 2.189562 2.184006 12 H 2.822348 3.425440 2.168565 2.451291 3.081080 13 H 3.436005 4.255740 2.178581 2.559264 2.459857 14 C 2.867567 3.879484 2.565774 3.516769 2.912679 15 H 3.859479 4.902313 3.320855 4.227627 3.406274 16 H 3.318808 4.192383 3.301478 4.144656 3.869160 11 12 13 14 15 11 C 0.000000 12 H 1.106797 0.000000 13 H 1.103917 1.767811 0.000000 14 C 1.542794 2.176047 2.185730 0.000000 15 H 2.185722 2.893745 2.306701 1.103918 0.000000 16 H 2.176038 2.275198 2.893607 1.106796 1.767813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809383 4.6164977 2.6886979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093862899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000104 0.000000 -0.000152 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) = -0.138612656201E-03 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190450 -0.002406275 -0.002749580 2 1 -0.000065672 0.000061695 -0.000736395 3 1 0.000014560 -0.000741172 -0.000326654 4 6 0.000770046 -0.000061764 0.001577044 5 1 0.000217048 0.000129605 0.000456749 6 6 0.000772797 0.000065223 0.001578347 7 1 0.000217719 -0.000129253 0.000457178 8 6 -0.000194555 0.002407770 -0.002749911 9 1 -0.000065626 -0.000062025 -0.000736876 10 1 0.000012922 0.000741882 -0.000326855 11 6 -0.000515288 -0.000000231 0.001323076 12 1 -0.000315574 -0.000065235 0.000180811 13 1 0.000087464 -0.000042704 0.000275913 14 6 -0.000516822 -0.000004301 0.001321044 15 1 0.000087104 0.000042503 0.000275531 16 1 -0.000315672 0.000064282 0.000180578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749911 RMS 0.000917348 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025175015 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42638 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095834 -1.371974 0.380457 2 1 0 0.118486 -2.460853 0.198897 3 1 0 0.176102 -1.242224 1.480785 4 6 0 1.243926 -0.667967 -0.287975 5 1 0 2.010109 -1.277003 -0.749443 6 6 0 1.242220 0.671176 -0.287889 7 1 0 2.006844 1.282223 -0.749282 8 6 0 0.092323 1.372160 0.380619 9 1 0 0.112220 2.461125 0.199255 10 1 0 0.172850 1.242415 1.480928 11 6 0 -1.237582 0.769636 -0.116873 12 1 0 -1.428834 1.133192 -1.144852 13 1 0 -2.069339 1.148723 0.502763 14 6 0 -1.235652 -0.772767 -0.116825 15 1 0 -2.066342 -1.153888 0.502995 16 1 0 -1.426197 -1.136857 -1.144745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104145 0.000000 3 H 1.110855 1.769637 0.000000 4 C 1.503510 2.172119 2.144418 0.000000 5 H 2.224891 2.424683 2.887682 1.082087 0.000000 6 C 2.436256 3.362937 2.815299 1.339144 2.144314 7 H 3.460206 4.298320 3.833751 2.144316 2.559228 8 C 2.744136 3.837408 2.837673 2.436253 3.460203 9 H 3.837415 4.921983 3.919336 3.362941 4.298327 10 H 2.837604 3.919280 2.484641 2.815277 3.833738 11 C 2.571348 3.517768 2.932336 2.872954 3.890549 12 H 3.305607 4.137273 3.887466 3.334975 4.218022 13 H 3.325183 4.231779 3.422741 3.860486 4.908570 14 C 1.542464 2.187008 2.183071 2.487686 3.345059 15 H 2.176599 2.564002 2.447945 3.437969 4.266288 16 H 2.167511 2.438112 3.077641 2.843145 3.461806 6 7 8 9 10 6 C 0.000000 7 H 1.082087 0.000000 8 C 1.503511 2.224894 0.000000 9 H 2.172126 2.424693 1.104144 0.000000 10 H 2.144430 2.887725 1.110855 1.769637 0.000000 11 C 2.487641 3.344994 1.542460 2.187015 2.183072 12 H 2.842952 3.461585 2.167507 2.438211 3.077668 13 H 3.437965 4.266228 2.176609 2.563925 2.448059 14 C 2.872992 3.890599 2.571319 3.517772 2.932175 15 H 3.860433 4.908531 3.325017 4.231633 3.422368 16 H 3.335211 4.218306 3.305723 4.137455 3.887422 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.104298 1.767802 0.000000 14 C 1.542404 2.174129 2.184272 0.000000 15 H 2.184268 2.890078 2.302613 1.104299 0.000000 16 H 2.174123 2.270050 2.889946 1.107018 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664572 4.6144411 2.6679337 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856774851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = -0.715978601761E-03 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=9.47D-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 -0.000134271 -0.001725454 -0.002147948 2 1 -0.000045339 0.000124020 -0.000555066 3 1 0.000000596 -0.000566143 -0.000314838 4 6 0.000644553 -0.000059086 0.001279494 5 1 0.000156032 0.000088408 0.000344544 6 6 0.000645551 0.000061098 0.001280189 7 1 0.000156366 -0.000088161 0.000344781 8 6 -0.000137902 0.001726167 -0.002148182 9 1 -0.000045053 -0.000124310 -0.000555341 10 1 -0.000000757 0.000566531 -0.000315023 11 6 -0.000455025 0.000026135 0.001009203 12 1 -0.000255886 -0.000046685 0.000171420 13 1 0.000091229 -0.000038176 0.000213890 14 6 -0.000455229 -0.000028512 0.001007996 15 1 0.000090998 0.000038161 0.000213651 16 1 -0.000255863 0.000046009 0.000171231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148182 RMS 0.000705426 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033017766 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68765 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094862 -1.381569 0.367154 2 1 0 0.115387 -2.465920 0.157271 3 1 0 0.176919 -1.280287 1.470403 4 6 0 1.247994 -0.667801 -0.280350 5 1 0 2.026004 -1.273431 -0.727549 6 6 0 1.246293 0.671019 -0.280260 7 1 0 2.022758 1.278687 -0.727378 8 6 0 0.091330 1.381758 0.367314 9 1 0 0.109107 2.466192 0.157612 10 1 0 0.173575 1.280498 1.470551 11 6 0 -1.240528 0.769432 -0.110810 12 1 0 -1.448239 1.130937 -1.136498 13 1 0 -2.065185 1.146677 0.519995 14 6 0 -1.238598 -0.772575 -0.110769 15 1 0 -2.062196 -1.151845 0.520208 16 1 0 -1.445597 -1.134649 -1.136399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.110924 1.770263 0.000000 4 C 1.502810 2.169688 2.141840 0.000000 5 H 2.222470 2.419792 2.872308 1.082624 0.000000 6 C 2.440913 3.363149 2.831251 1.338821 2.142173 7 H 3.462911 4.294503 3.845220 2.142174 2.552121 8 C 2.763329 3.853482 2.882814 2.440907 3.462906 9 H 3.853489 4.932116 3.970406 3.363151 4.294506 10 H 2.882756 3.970358 2.560787 2.831235 3.845216 11 C 2.576533 3.518221 2.951396 2.878736 3.901780 12 H 3.309806 4.129909 3.905263 3.352330 4.244831 13 H 3.328843 4.235248 3.438090 3.861352 4.914378 14 C 1.541882 2.184614 2.182101 2.494569 3.359895 15 H 2.174649 2.569121 2.435776 3.439847 4.276103 16 H 2.166715 2.425394 3.073953 2.864646 3.498346 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 C 1.502811 2.222474 0.000000 9 H 2.169693 2.419801 1.104667 0.000000 10 H 2.141851 2.872346 1.110923 1.770264 0.000000 11 C 2.494529 3.359841 1.541879 2.184619 2.182104 12 H 2.864467 3.498147 2.166711 2.425480 3.073980 13 H 3.439847 4.276056 2.174657 2.569045 2.435880 14 C 2.878780 3.901837 2.576514 3.518231 2.951257 15 H 3.861306 4.914348 3.328693 4.235118 3.437749 16 H 3.352563 4.245112 3.309925 4.130088 3.905233 11 12 13 14 15 11 C 0.000000 12 H 1.107188 0.000000 13 H 1.104667 1.767722 0.000000 14 C 1.542009 2.172425 2.182805 0.000000 15 H 2.182803 2.886644 2.298524 1.104668 0.000000 16 H 2.172420 2.265588 2.886517 1.107187 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537042 4.6108810 2.6477627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651003302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= -0.000072 0.000000 -0.000201 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) = -0.115147843408E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=8.71D-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=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089950 -0.001208601 -0.001581935 2 1 -0.000031646 0.000160660 -0.000394855 3 1 -0.000004934 -0.000417870 -0.000293802 4 6 0.000468347 -0.000067628 0.000958354 5 1 0.000090655 0.000069949 0.000268432 6 6 0.000468488 0.000068788 0.000958565 7 1 0.000090835 -0.000069818 0.000268509 8 6 -0.000092781 0.001208903 -0.001582066 9 1 -0.000031238 -0.000160868 -0.000394992 10 1 -0.000005958 0.000418056 -0.000293932 11 6 -0.000330568 0.000038412 0.000744209 12 1 -0.000185224 -0.000036617 0.000150523 13 1 0.000084812 -0.000031063 0.000149637 14 6 -0.000330305 -0.000039595 0.000743487 15 1 0.000084652 0.000031134 0.000149496 16 1 -0.000185186 0.000036158 0.000150369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582066 RMS 0.000516266 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045039102 at pt 48 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 = 4.94897 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093896 -1.390743 0.353709 2 1 0 0.112384 -2.469790 0.115538 3 1 0 0.177640 -1.318320 1.459202 4 6 0 1.252028 -0.667631 -0.272630 5 1 0 2.041450 -1.270075 -0.705166 6 6 0 1.250328 0.670859 -0.272541 7 1 0 2.038216 1.275366 -0.704995 8 6 0 0.090342 1.390932 0.353867 9 1 0 0.106095 2.470060 0.115869 10 1 0 0.174204 1.318543 1.459353 11 6 0 -1.243433 0.769229 -0.104708 12 1 0 -1.467730 1.128804 -1.127749 13 1 0 -2.060646 1.144683 0.537367 14 6 0 -1.241501 -0.772382 -0.104672 15 1 0 -2.057661 -1.149850 0.537563 16 1 0 -1.465080 -1.132561 -1.127657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105174 0.000000 3 H 1.111023 1.770755 0.000000 4 C 1.502152 2.167311 2.139379 0.000000 5 H 2.220077 2.415402 2.856677 1.083150 0.000000 6 C 2.445348 3.362915 2.847178 1.338491 2.140155 7 H 3.465453 4.290489 3.856513 2.140156 2.545443 8 C 2.781677 3.868134 2.927359 2.445342 3.465448 9 H 3.868141 4.939854 4.020135 3.362916 4.290491 10 H 2.927307 4.020091 2.636865 2.847166 3.856513 11 C 2.581486 3.518237 2.970374 2.884456 3.912769 12 H 3.313836 4.122184 3.922751 3.369791 4.271714 13 H 3.332291 4.238445 3.453417 3.861915 4.919566 14 C 1.541353 2.182359 2.181218 2.501373 3.374323 15 H 2.172793 2.574770 2.423711 3.441364 4.285037 16 H 2.165988 2.412904 3.069995 2.886157 3.534566 6 7 8 9 10 6 C 0.000000 7 H 1.083149 0.000000 8 C 1.502152 2.220081 0.000000 9 H 2.167316 2.415410 1.105174 0.000000 10 H 2.139390 2.856712 1.111022 1.770756 0.000000 11 C 2.501337 3.374276 1.541351 2.182363 2.181222 12 H 2.885990 3.534383 2.165984 2.412982 3.070023 13 H 3.441367 4.284998 2.172800 2.574694 2.423807 14 C 2.884500 3.912825 2.581471 3.518251 2.970247 15 H 3.861871 4.919536 3.332152 4.238328 3.453098 16 H 3.370013 4.271983 3.313951 4.122357 3.922726 11 12 13 14 15 11 C 0.000000 12 H 1.107346 0.000000 13 H 1.105018 1.767601 0.000000 14 C 1.541612 2.170800 2.181365 0.000000 15 H 2.181363 2.883322 2.294536 1.105018 0.000000 16 H 2.170796 2.261366 2.883201 1.107345 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416743 4.6071102 2.6283830 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490066922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= -0.000079 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) = -0.146066062356E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=5.06D-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=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048851 -0.000807793 -0.001061794 2 1 -0.000020007 0.000186866 -0.000252992 3 1 -0.000009132 -0.000290336 -0.000272637 4 6 0.000290342 -0.000077018 0.000666012 5 1 0.000031598 0.000056945 0.000196974 6 6 0.000290160 0.000077646 0.000665964 7 1 0.000031729 -0.000056916 0.000196971 8 6 -0.000050848 0.000807917 -0.001061845 9 1 -0.000019529 -0.000186989 -0.000253059 10 1 -0.000009841 0.000290411 -0.000272708 11 6 -0.000199931 0.000050209 0.000507538 12 1 -0.000117989 -0.000028884 0.000126644 13 1 0.000074997 -0.000024293 0.000090680 14 6 -0.000199596 -0.000050758 0.000507121 15 1 0.000074872 0.000024398 0.000090609 16 1 -0.000117974 0.000028595 0.000126523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061845 RMS 0.000351338 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066042992 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21029 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092948 -1.399668 0.340187 2 1 0 0.109491 -2.472590 0.073599 3 1 0 0.178284 -1.356655 1.447205 4 6 0 1.255874 -0.667463 -0.264821 5 1 0 2.056239 -1.266849 -0.682528 6 6 0 1.254175 0.670698 -0.264733 7 1 0 2.053013 1.272172 -0.682360 8 6 0 0.089373 1.399858 0.340345 9 1 0 0.103196 2.472860 0.073926 10 1 0 0.174755 1.356885 1.447359 11 6 0 -1.246166 0.769039 -0.098578 12 1 0 -1.487007 1.126722 -1.118688 13 1 0 -2.055726 1.142736 0.554687 14 6 0 -1.244232 -0.772200 -0.098547 15 1 0 -2.052745 -1.147898 0.554869 16 1 0 -1.484350 -1.130524 -1.118602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105669 0.000000 3 H 1.111135 1.771111 0.000000 4 C 1.501518 2.164996 2.137105 0.000000 5 H 2.217678 2.411508 2.840870 1.083663 0.000000 6 C 2.449652 3.362296 2.863291 1.338162 2.138212 7 H 3.467879 4.286257 3.867866 2.138213 2.539023 8 C 2.799528 3.881677 2.971768 2.449646 3.467875 9 H 3.881684 4.945454 4.068995 3.362297 4.286259 10 H 2.971718 4.068951 2.713543 2.863279 3.867865 11 C 2.586317 3.517899 2.989495 2.889875 3.923227 12 H 3.317714 4.114050 3.940072 3.386973 4.298141 13 H 3.335660 4.241485 3.469055 3.862008 4.923926 14 C 1.540861 2.180258 2.180478 2.507817 3.388040 15 H 2.171054 2.581026 2.411915 3.442335 4.292907 16 H 2.165265 2.400586 3.065754 2.907266 3.569946 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 C 1.501518 2.217682 0.000000 9 H 2.165000 2.411515 1.105669 0.000000 10 H 2.137115 2.840904 1.111134 1.771112 0.000000 11 C 2.507784 3.387997 1.540859 2.180261 2.180482 12 H 2.907108 3.569774 2.165261 2.400659 3.065784 13 H 3.442341 4.292875 2.171060 2.580951 2.412005 14 C 2.889915 3.923279 2.586303 3.517915 2.989374 15 H 3.861963 4.923893 3.335528 4.241377 3.468751 16 H 3.387183 4.298394 3.317824 4.114219 3.940049 11 12 13 14 15 11 C 0.000000 12 H 1.107505 0.000000 13 H 1.105347 1.767451 0.000000 14 C 1.541241 2.169225 2.179958 0.000000 15 H 2.179957 2.880061 2.290636 1.105348 0.000000 16 H 2.169221 2.257248 2.879944 1.107504 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296499 4.6038750 2.6098532 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375653538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = -0.165865676365E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-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=9.45D-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 -0.000013107 -0.000482303 -0.000596937 2 1 -0.000010181 0.000206396 -0.000126803 3 1 -0.000012748 -0.000177142 -0.000252935 4 6 0.000135083 -0.000085518 0.000405651 5 1 -0.000016840 0.000045872 0.000130944 6 6 0.000134828 0.000085776 0.000405574 7 1 -0.000016723 -0.000045930 0.000130917 8 6 -0.000014340 0.000482370 -0.000596938 9 1 -0.000009660 -0.000206453 -0.000126842 10 1 -0.000013175 0.000177162 -0.000252962 11 6 -0.000086719 0.000060490 0.000298344 12 1 -0.000058672 -0.000022369 0.000102868 13 1 0.000063742 -0.000018384 0.000039100 14 6 -0.000086443 -0.000060683 0.000298157 15 1 0.000063642 0.000018500 0.000039081 16 1 -0.000058687 0.000022218 0.000102781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596938 RMS 0.000211508 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109219673 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47163 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092024 -1.408399 0.326611 2 1 0 0.106718 -2.474341 0.031448 3 1 0 0.178843 -1.395363 1.434384 4 6 0 1.259484 -0.667297 -0.256923 5 1 0 2.070311 -1.263722 -0.659737 6 6 0 1.257784 0.670540 -0.256838 7 1 0 2.067092 1.269077 -0.659573 8 6 0 0.088427 1.408588 0.326769 9 1 0 0.100421 2.474610 0.031774 10 1 0 0.175218 1.395596 1.434544 11 6 0 -1.248685 0.768868 -0.092425 12 1 0 -1.505977 1.124674 -1.109346 13 1 0 -2.050427 1.140826 0.571903 14 6 0 -1.246750 -0.772036 -0.092396 15 1 0 -2.047449 -1.145980 0.572076 16 1 0 -1.503317 -1.128521 -1.109261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106151 0.000000 3 H 1.111247 1.771335 0.000000 4 C 1.500902 2.162738 2.135038 0.000000 5 H 2.215273 2.408118 2.824947 1.084169 0.000000 6 C 2.453854 3.361300 2.879636 1.337838 2.136327 7 H 3.470206 4.281793 3.879353 2.136329 2.532800 8 C 2.816989 3.894186 3.016145 2.453848 3.470202 9 H 3.894195 4.948955 4.117057 3.361302 4.281796 10 H 3.016094 4.117011 2.790961 2.879621 3.879350 11 C 2.591059 3.517225 3.008801 2.894916 3.933065 12 H 3.321451 4.105497 3.957242 3.403756 4.323935 13 H 3.338984 4.244385 3.485079 3.861576 4.927400 14 C 1.540402 2.178315 2.179887 2.513811 3.400959 15 H 2.169438 2.587906 2.400446 3.442700 4.299671 16 H 2.164526 2.388444 3.061209 2.927845 3.604327 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 C 1.500903 2.215277 0.000000 9 H 2.162742 2.408125 1.106150 0.000000 10 H 2.135048 2.824981 1.111246 1.771336 0.000000 11 C 2.513780 3.400918 1.540400 2.178317 2.179890 12 H 2.927692 3.604160 2.164522 2.388513 3.061240 13 H 3.442709 4.299645 2.169443 2.587830 2.400533 14 C 2.894954 3.933113 2.591045 3.517243 3.008682 15 H 3.861529 4.927363 3.338855 4.244283 3.484782 16 H 3.403957 4.324178 3.321558 4.105665 3.957220 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105656 1.767281 0.000000 14 C 1.540906 2.167693 2.178585 0.000000 15 H 2.178584 2.876845 2.286808 1.105656 0.000000 16 H 2.167689 2.253196 2.876730 1.107665 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174223 4.6014109 2.5921801 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308423181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = -0.175967396029E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=9.31D-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 0.000016758 -0.000211278 -0.000190032 2 1 -0.000002073 0.000219739 -0.000015038 3 1 -0.000015789 -0.000075211 -0.000233868 4 6 0.000011254 -0.000093017 0.000175521 5 1 -0.000055199 0.000036366 0.000072212 6 6 0.000011004 0.000093006 0.000175511 7 1 -0.000055093 -0.000036502 0.000072196 8 6 0.000016192 0.000211328 -0.000190002 9 1 -0.000001519 -0.000219741 -0.000015068 10 1 -0.000015968 0.000075204 -0.000233854 11 6 0.000001419 0.000068627 0.000115681 12 1 -0.000008318 -0.000016745 0.000080584 13 1 0.000052065 -0.000013354 -0.000005049 14 6 0.000001617 -0.000068607 0.000115692 15 1 0.000052005 0.000013475 -0.000005038 16 1 -0.000008354 0.000016711 0.000080554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233868 RMS 0.000105505 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228161967 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73298 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372198 -1.414762 0.518414 2 1 0 0.247865 -2.483658 0.408401 3 1 0 0.025520 -1.036541 1.475456 4 6 0 1.232931 -0.709838 -0.278601 5 1 0 1.816203 -1.217817 -1.046612 6 6 0 1.231021 0.712957 -0.278534 7 1 0 1.812874 1.222580 -1.046527 8 6 0 0.368407 1.415469 0.518601 9 1 0 0.241185 2.484045 0.408756 10 1 0 0.022888 1.036198 1.475663 11 6 0 -1.500121 0.681791 -0.256300 12 1 0 -1.311000 1.244169 -1.163131 13 1 0 -2.002007 1.247320 0.519252 14 6 0 -1.498411 -0.685356 -0.256163 15 1 0 -1.998705 -1.251977 0.519603 16 1 0 -1.307928 -1.247427 -1.162896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081712 0.000000 3 H 1.085894 1.811682 0.000000 4 C 1.368580 2.142140 2.154366 0.000000 5 H 2.138515 2.485780 3.098425 1.089995 0.000000 6 C 2.428969 3.414209 2.755078 1.422796 2.158766 7 H 3.388238 4.278115 3.828663 2.158769 2.440399 8 C 2.830234 3.902546 2.654335 2.428964 3.388245 9 H 3.902549 4.967707 3.684954 3.414222 4.278150 10 H 2.654345 3.684976 2.072740 2.755048 3.828634 11 C 2.915698 3.676594 2.877364 3.067035 3.902706 12 H 3.568005 4.335488 3.734978 3.327479 3.981752 13 H 3.567006 4.358257 3.200189 3.864177 4.807033 14 C 2.152018 2.593263 2.333281 2.731544 3.448912 15 H 2.376485 2.564465 2.248900 3.372613 4.124042 16 H 2.382778 2.533325 2.963691 2.743528 3.126435 6 7 8 9 10 6 C 0.000000 7 H 1.089991 0.000000 8 C 1.368595 2.138531 0.000000 9 H 2.142171 2.485830 1.081714 0.000000 10 H 2.154363 3.098424 1.085909 1.811686 0.000000 11 C 2.731410 3.448601 2.151780 2.592791 2.333422 12 H 2.743458 3.126124 2.382850 2.533259 2.964075 13 H 3.372606 4.123783 2.376371 2.563904 2.249332 14 C 3.066851 3.902499 2.915259 3.676059 2.877034 15 H 3.863821 4.806696 3.566299 4.357436 3.199474 16 H 3.327381 3.981694 3.567710 4.335174 3.734704 11 12 13 14 15 11 C 0.000000 12 H 1.083687 0.000000 13 H 1.083140 1.818766 0.000000 14 C 1.367148 2.140275 2.142455 0.000000 15 H 2.142444 3.087924 2.499299 1.083129 0.000000 16 H 2.140266 2.491598 3.087901 1.083685 1.818790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833739 3.8275185 2.4374058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9257186690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= -0.000876 0.000001 -0.002919 Rot= 0.999999 -0.000001 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.111878597381 A.U. after 17 cycles NFock= 16 Conv=0.99D-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=5.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.83D-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=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 0.010086844 -0.003795168 0.003826124 2 1 0.000418817 -0.000210790 0.000280397 3 1 -0.000497136 0.000063179 -0.000617378 4 6 -0.000139191 -0.002558563 0.000615010 5 1 -0.000234324 0.000163466 -0.000293789 6 6 -0.000147576 0.002561531 0.000620909 7 1 -0.000233234 -0.000163594 -0.000293054 8 6 0.010076378 0.003824879 0.003826148 9 1 0.000425786 0.000213422 0.000281112 10 1 -0.000499948 -0.000064230 -0.000623810 11 6 -0.010440716 -0.002417101 -0.004156580 12 1 0.000364773 0.000022118 0.000290096 13 1 0.000457503 0.000019270 0.000060735 14 6 -0.010455640 0.002385749 -0.004167438 15 1 0.000452481 -0.000020917 0.000059458 16 1 0.000365182 -0.000023251 0.000292059 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455640 RMS 0.003363665 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 = 0.000023955 at pt 19 Maximum DWI gradient std dev = 0.034429950 at pt 21 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389360 -1.420811 0.524148 2 1 0 0.257214 -2.488395 0.414107 3 1 0 0.015314 -1.034564 1.467218 4 6 0 1.232371 -0.714478 -0.277231 5 1 0 1.812397 -1.215232 -1.052644 6 6 0 1.230451 0.717599 -0.277155 7 1 0 1.809099 1.219992 -1.052534 8 6 0 0.385557 1.421575 0.524331 9 1 0 0.250624 2.488832 0.414479 10 1 0 0.012622 1.034197 1.467384 11 6 0 -1.517424 0.676733 -0.263168 12 1 0 -1.304282 1.246244 -1.159944 13 1 0 -1.995416 1.249386 0.521887 14 6 0 -1.515743 -0.680357 -0.263045 15 1 0 -1.992174 -1.254048 0.522193 16 1 0 -1.301204 -1.249511 -1.159708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081345 0.000000 3 H 1.085577 1.811404 0.000000 4 C 1.360802 2.139079 2.150996 0.000000 5 H 2.133910 2.488151 3.100298 1.090161 0.000000 6 C 2.433581 3.421027 2.754899 1.432078 2.162378 7 H 3.387540 4.279196 3.827510 2.162380 2.435227 8 C 2.842388 3.913628 2.656827 2.433581 3.387546 9 H 3.913641 4.977232 3.684827 3.421036 4.279214 10 H 2.656819 3.684816 2.068762 2.754874 3.827487 11 C 2.942003 3.691352 2.876119 3.081726 3.910308 12 H 3.580191 4.343206 3.720940 3.325390 3.972916 13 H 3.580100 4.365429 3.186395 3.861860 4.801347 14 C 2.190288 2.621243 2.337393 2.748362 3.462090 15 H 2.387366 2.568081 2.229631 3.365695 4.117812 16 H 2.392221 2.537793 2.946212 2.735695 3.115629 6 7 8 9 10 6 C 0.000000 7 H 1.090158 0.000000 8 C 1.360811 2.133918 0.000000 9 H 2.139085 2.488157 1.081348 0.000000 10 H 2.150990 3.100296 1.085583 1.811414 0.000000 11 C 2.748214 3.461789 2.190042 2.620859 2.337441 12 H 2.735627 3.115344 2.392296 2.537827 2.946532 13 H 3.365633 4.117523 2.387193 2.567579 2.229907 14 C 3.081567 3.910139 2.941601 3.690914 2.875756 15 H 3.861562 4.801074 3.579465 4.364734 3.185695 16 H 3.325312 3.972897 3.579923 4.342976 3.720628 11 12 13 14 15 11 C 0.000000 12 H 1.083503 0.000000 13 H 1.082922 1.818305 0.000000 14 C 1.357091 2.135634 2.137782 0.000000 15 H 2.137778 3.090993 2.503437 1.082916 0.000000 16 H 2.135638 2.495757 3.090984 1.083499 1.818310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606264 3.7813515 2.4150144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7314397408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000352 0.000000 -0.000117 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) = 0.109544888409 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-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=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 0.015325606 -0.005864410 0.005789100 2 1 0.000833616 -0.000401498 0.000505891 3 1 -0.000632389 0.000050428 -0.000721249 4 6 -0.000033844 -0.003472792 0.000851610 5 1 -0.000277880 0.000218586 -0.000430855 6 6 -0.000040285 0.003473052 0.000855445 7 1 -0.000276273 -0.000219126 -0.000430086 8 6 0.015316512 0.005907645 0.005791836 9 1 0.000833940 0.000404260 0.000506088 10 1 -0.000633317 -0.000051301 -0.000722476 11 6 -0.016016059 -0.003403929 -0.006362629 12 1 0.000379244 0.000085178 0.000285944 13 1 0.000435044 0.000088347 0.000080257 14 6 -0.016026665 0.003357741 -0.006364104 15 1 0.000433148 -0.000087851 0.000079287 16 1 0.000379602 -0.000084331 0.000285942 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026665 RMS 0.005111635 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 = 0.000017213 at pt 45 Maximum DWI gradient std dev = 0.020785038 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406326 -1.427272 0.530382 2 1 0 0.269504 -2.494006 0.421193 3 1 0 0.007476 -1.033931 1.459958 4 6 0 1.232355 -0.718261 -0.276266 5 1 0 1.809372 -1.212662 -1.058246 6 6 0 1.230429 0.721381 -0.276187 7 1 0 1.806091 1.217416 -1.058127 8 6 0 0.402515 1.428082 0.530568 9 1 0 0.262909 2.494478 0.421565 10 1 0 0.004775 1.033549 1.460119 11 6 0 -1.535140 0.672879 -0.270188 12 1 0 -1.300274 1.248034 -1.157686 13 1 0 -1.991581 1.251196 0.523250 14 6 0 -1.533469 -0.676552 -0.270064 15 1 0 -1.988354 -1.255852 0.523543 16 1 0 -1.297189 -1.251293 -1.157451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.085316 1.810942 0.000000 4 C 1.354881 2.137008 2.148127 0.000000 5 H 2.130336 2.490336 3.101632 1.090354 0.000000 6 C 2.438526 3.427598 2.755164 1.439643 2.165021 7 H 3.387783 4.280670 3.826791 2.165022 2.430080 8 C 2.855356 3.925867 2.661077 2.438525 3.387787 9 H 3.925880 4.988489 3.686892 3.427606 4.280686 10 H 2.661070 3.686882 2.067482 2.755145 3.826773 11 C 2.969989 3.709974 2.878588 3.097473 3.919446 12 H 3.594345 4.354300 3.710746 3.325271 3.966713 13 H 3.595024 4.376009 3.177334 3.861574 4.797808 14 C 2.228699 2.651733 2.344186 2.766146 3.476094 15 H 2.400818 2.577096 2.215730 3.361795 4.114200 16 H 2.404519 2.547740 2.932615 2.731155 3.108384 6 7 8 9 10 6 C 0.000000 7 H 1.090352 0.000000 8 C 1.354887 2.130342 0.000000 9 H 2.137013 2.490339 1.081005 0.000000 10 H 2.148123 3.101630 1.085320 1.810951 0.000000 11 C 2.766001 3.475802 2.228464 2.651364 2.344224 12 H 2.731091 3.108111 2.404602 2.547783 2.932927 13 H 3.361718 4.113904 2.400633 2.576591 2.215971 14 C 3.097319 3.919288 2.969601 3.709550 2.878224 15 H 3.861293 4.797556 3.594413 4.375336 3.176648 16 H 3.325195 3.966704 3.594086 4.354079 3.710430 11 12 13 14 15 11 C 0.000000 12 H 1.083337 0.000000 13 H 1.082743 1.817543 0.000000 14 C 1.349432 2.132202 2.134344 0.000000 15 H 2.134341 3.093450 2.507049 1.082738 0.000000 16 H 2.132204 2.499329 3.093443 1.083334 1.817546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352604 3.7317159 2.3908290 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4978440723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000377 0.000001 -0.000093 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) = 0.106581602958 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-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=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-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 0.017291941 -0.006978306 0.006925617 2 1 0.001226894 -0.000537380 0.000697954 3 1 -0.000504361 -0.000056566 -0.000663856 4 6 0.000422332 -0.003231799 0.000642660 5 1 -0.000230607 0.000234167 -0.000448583 6 6 0.000416857 0.003233116 0.000646235 7 1 -0.000229165 -0.000234671 -0.000447964 8 6 0.017281550 0.007026117 0.006929524 9 1 0.001226127 0.000540723 0.000697879 10 1 -0.000505069 0.000055734 -0.000664138 11 6 -0.018578368 -0.002870846 -0.007355497 12 1 0.000178732 0.000094606 0.000199841 13 1 0.000205178 0.000099170 -0.000001909 14 6 -0.018585106 0.002819252 -0.007354887 15 1 0.000203861 -0.000098986 -0.000002718 16 1 0.000179206 -0.000094331 0.000199843 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585106 RMS 0.005837349 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 = 0.000010754 at pt 45 Maximum DWI gradient std dev = 0.011160413 at pt 47 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423030 -1.433991 0.536979 2 1 0 0.285015 -2.500437 0.429682 3 1 0 0.002344 -1.034817 1.454040 4 6 0 1.232823 -0.721255 -0.275652 5 1 0 1.807256 -1.210175 -1.063256 6 6 0 1.230892 0.724377 -0.275569 7 1 0 1.803991 1.214924 -1.063132 8 6 0 0.419208 1.434847 0.537169 9 1 0 0.278408 2.500950 0.430053 10 1 0 -0.000364 1.034426 1.454200 11 6 0 -1.553132 0.670118 -0.277293 12 1 0 -1.299313 1.249534 -1.156537 13 1 0 -1.990915 1.252725 0.523216 14 6 0 -1.551467 -0.673841 -0.277168 15 1 0 -1.987699 -1.257382 0.523501 16 1 0 -1.296222 -1.252793 -1.156302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080680 0.000000 3 H 1.085043 1.810319 0.000000 4 C 1.350603 2.135726 2.145748 0.000000 5 H 2.127659 2.492160 3.102457 1.090567 0.000000 6 C 2.443651 3.433874 2.756019 1.445634 2.166827 7 H 3.388828 4.282486 3.826672 2.166828 2.425101 8 C 2.868841 3.939039 2.667146 2.443650 3.388832 9 H 3.939050 5.001392 3.691397 3.433881 4.282499 10 H 2.667141 3.691387 2.069245 2.756004 3.826658 11 C 2.999254 3.732428 2.885104 3.114076 3.930070 12 H 3.610508 4.369035 3.705089 3.327414 3.963539 13 H 3.611892 4.390311 3.173699 3.863583 4.796757 14 C 2.267002 2.684913 2.354085 2.784694 3.490932 15 H 2.417227 2.592145 2.208101 3.361226 4.113601 16 H 2.419888 2.563644 2.923641 2.730228 3.105165 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 C 1.350608 2.127663 0.000000 9 H 2.135729 2.492161 1.080682 0.000000 10 H 2.145745 3.102456 1.085046 1.810327 0.000000 11 C 2.784553 3.490649 2.266779 2.684553 2.354119 12 H 2.730170 3.104902 2.419979 2.563692 2.923951 13 H 3.361138 4.113300 2.417035 2.591635 2.208320 14 C 3.113926 3.929919 2.998878 3.732010 2.884741 15 H 3.863316 4.796521 3.611300 4.389651 3.173025 16 H 3.327340 3.963537 3.610257 4.368818 3.704772 11 12 13 14 15 11 C 0.000000 12 H 1.083151 0.000000 13 H 1.082544 1.816561 0.000000 14 C 1.343960 2.129845 2.131991 0.000000 15 H 2.131989 3.095324 2.510110 1.082539 0.000000 16 H 2.129846 2.502328 3.095319 1.083149 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079084 3.6792081 2.3651740 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2275663587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000053 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) = 0.103399104446 A.U. after 13 cycles NFock= 12 Conv=0.51D-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=9.21D-06 Max=9.91D-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=6.41D-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 0.017523702 -0.007262725 0.007295182 2 1 0.001539323 -0.000613699 0.000828350 3 1 -0.000293471 -0.000181111 -0.000528467 4 6 0.000809198 -0.002653739 0.000420734 5 1 -0.000155874 0.000227512 -0.000408208 6 6 0.000805365 0.002655910 0.000423876 7 1 -0.000154592 -0.000227867 -0.000407735 8 6 0.017512806 0.007310544 0.007299803 9 1 0.001538005 0.000617730 0.000828220 10 1 -0.000294127 0.000180752 -0.000528515 11 6 -0.019257614 -0.002115101 -0.007595006 12 1 -0.000077893 0.000087122 0.000088185 13 1 -0.000077603 0.000093267 -0.000105271 14 6 -0.019261196 0.002062607 -0.007593590 15 1 -0.000078591 -0.000093704 -0.000105819 16 1 -0.000077439 -0.000087498 0.000088261 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261196 RMS 0.005979825 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007658800 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04470 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439458 -1.440747 0.543741 2 1 0 0.303528 -2.507462 0.439329 3 1 0 -0.000271 -1.037133 1.449523 4 6 0 1.233642 -0.723614 -0.275257 5 1 0 1.805969 -1.207784 -1.067638 6 6 0 1.231707 0.726738 -0.275171 7 1 0 1.802717 1.212530 -1.067508 8 6 0 0.435626 1.441648 0.543935 9 1 0 0.296906 2.508023 0.439698 10 1 0 -0.002987 1.036740 1.449683 11 6 0 -1.571240 0.668147 -0.284413 12 1 0 -1.301226 1.250780 -1.156449 13 1 0 -1.993245 1.254017 0.521895 14 6 0 -1.569578 -0.671919 -0.284287 15 1 0 -1.990038 -1.258681 0.522174 16 1 0 -1.298129 -1.254046 -1.156213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080398 0.000000 3 H 1.084761 1.809600 0.000000 4 C 1.347503 2.134914 2.143759 0.000000 5 H 2.125598 2.493480 3.102858 1.090801 0.000000 6 C 2.448728 3.439779 2.757460 1.450354 2.167985 7 H 3.390351 4.284444 3.827166 2.167986 2.420316 8 C 2.882398 3.952703 2.674781 2.448727 3.390354 9 H 3.952712 5.015489 3.698134 3.439784 4.284455 10 H 2.674777 3.698126 2.073875 2.757448 3.827155 11 C 3.029221 3.758065 2.895248 3.131205 3.941840 12 H 3.628353 4.387040 3.703798 3.331709 3.963217 13 H 3.630464 4.408027 3.175186 3.867722 4.798031 14 C 2.304984 2.720545 2.366897 2.803711 3.506439 15 H 2.436404 2.612808 2.206407 3.363674 4.115795 16 H 2.438013 2.584978 2.919134 2.732637 3.105707 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 C 1.347507 2.125602 0.000000 9 H 2.134916 2.493480 1.080400 0.000000 10 H 2.143757 3.102857 1.084764 1.809607 0.000000 11 C 2.803575 3.506163 2.304773 2.720193 2.366933 12 H 2.732585 3.105453 2.438113 2.585029 2.919446 13 H 3.363577 4.115489 2.436208 2.612294 2.206610 14 C 3.131058 3.941695 3.028855 3.757652 2.894888 15 H 3.867466 4.797809 3.629890 4.407377 3.174524 16 H 3.331638 3.963220 3.628109 4.386825 3.703483 11 12 13 14 15 11 C 0.000000 12 H 1.082966 0.000000 13 H 1.082342 1.815417 0.000000 14 C 1.340066 2.128250 2.130411 0.000000 15 H 2.130408 3.096713 2.512700 1.082338 0.000000 16 H 2.128250 2.504827 3.096709 1.082964 1.815418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797571 3.6249145 2.3386434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9306183894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000421 0.000001 -0.000025 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) = 0.100218917584 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=2.41D-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=7.84D-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=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-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 0.016871983 -0.007019590 0.007165523 2 1 0.001751632 -0.000636748 0.000895988 3 1 -0.000087426 -0.000289007 -0.000378004 4 6 0.001064700 -0.002056676 0.000274342 5 1 -0.000083118 0.000211376 -0.000345901 6 6 0.001062359 0.002059429 0.000277069 7 1 -0.000082000 -0.000211572 -0.000345536 8 6 0.016861307 0.007065230 0.007170201 9 1 0.001750130 0.000641288 0.000895885 10 1 -0.000088153 0.000289105 -0.000377923 11 6 -0.018869118 -0.001473151 -0.007405306 12 1 -0.000309597 0.000073829 -0.000014548 13 1 -0.000331025 0.000081381 -0.000196674 14 6 -0.018870716 0.001422303 -0.007403658 15 1 -0.000331776 -0.000082393 -0.000197038 16 1 -0.000309182 -0.000074804 -0.000014421 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870716 RMS 0.005805299 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= -0.0001504142 Current lowest Hessian eigenvalue = 0.0000209923 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005492568 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30593 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455623 -1.447387 0.550529 2 1 0 0.324681 -2.514846 0.449846 3 1 0 -0.000697 -1.040714 1.446334 4 6 0 1.234717 -0.725473 -0.274981 5 1 0 1.805399 -1.205484 -1.071414 6 6 0 1.232780 0.728600 -0.274893 7 1 0 1.802159 1.210229 -1.071280 8 6 0 0.451782 1.448332 0.550727 9 1 0 0.318041 2.515462 0.450214 10 1 0 -0.003421 1.040323 1.446496 11 6 0 -1.589373 0.666724 -0.291503 12 1 0 -1.305672 1.251812 -1.157311 13 1 0 -1.998249 1.255111 0.519461 14 6 0 -1.587712 -0.670545 -0.291375 15 1 0 -1.995049 -1.259789 0.519736 16 1 0 -1.302570 -1.255092 -1.157073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.084472 1.808847 0.000000 4 C 1.345219 2.134338 2.142090 0.000000 5 H 2.123938 2.494231 3.102932 1.091052 0.000000 6 C 2.453612 3.445262 2.759449 1.454074 2.168645 7 H 3.392101 4.286368 3.828239 2.168646 2.415715 8 C 2.895722 3.966499 2.683691 2.453612 3.392103 9 H 3.966506 5.030313 3.706782 3.445266 4.286377 10 H 2.683688 3.706776 2.081038 2.759439 3.828231 11 C 3.059492 3.786238 2.908490 3.148645 3.954479 12 H 3.647541 4.407803 3.706427 3.337924 3.965406 13 H 3.650472 4.428705 3.181214 3.873747 4.801369 14 C 2.342542 2.758279 2.382284 2.823011 3.522474 15 H 2.458035 2.638409 2.209982 3.368747 4.120451 16 H 2.458480 2.610961 2.918657 2.737957 3.109545 6 7 8 9 10 6 C 0.000000 7 H 1.091051 0.000000 8 C 1.345222 2.123940 0.000000 9 H 2.134339 2.494231 1.080165 0.000000 10 H 2.142089 3.102932 1.084473 1.808854 0.000000 11 C 2.822880 3.522207 2.342343 2.757935 2.382322 12 H 2.737910 3.109300 2.458588 2.611013 2.918972 13 H 3.368643 4.120142 2.457836 2.637893 2.210174 14 C 3.148500 3.954338 3.059136 3.785828 2.908134 15 H 3.873500 4.801157 3.649913 4.428063 3.180563 16 H 3.337855 3.965414 3.647305 4.407588 3.706115 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.082146 1.814176 0.000000 14 C 1.337271 2.127170 2.129353 0.000000 15 H 2.129351 3.097720 2.514902 1.082143 0.000000 16 H 2.127169 2.506907 3.097718 1.082790 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516737 3.5696598 2.3116750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6155736769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000435 0.000001 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) = 0.971585548967E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=6.88D-06 Max=6.89D-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= 31 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 0.015795171 -0.006483919 0.006749393 2 1 0.001864679 -0.000618658 0.000909690 3 1 0.000078192 -0.000366649 -0.000242708 4 6 0.001210227 -0.001548799 0.000203901 5 1 -0.000023799 0.000192120 -0.000281526 6 6 0.001209025 0.001551889 0.000206249 7 1 -0.000022830 -0.000192179 -0.000281242 8 6 0.015785159 0.006526345 0.006753773 9 1 0.001863197 0.000623486 0.000909641 10 1 0.000077378 0.000367106 -0.000242555 11 6 -0.017909047 -0.001009263 -0.006985185 12 1 -0.000484354 0.000059918 -0.000095051 13 1 -0.000524423 0.000068584 -0.000262825 14 6 -0.017909587 0.000961396 -0.006983599 15 1 -0.000525002 -0.000070038 -0.000263060 16 1 -0.000483986 -0.000061339 -0.000094896 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909587 RMS 0.005466703 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118994 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56719 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471550 -1.453815 0.557260 2 1 0 0.348031 -2.522375 0.460949 3 1 0 0.000703 -1.045351 1.444330 4 6 0 1.235994 -0.726940 -0.274753 5 1 0 1.805426 -1.203264 -1.074649 6 6 0 1.234056 0.730070 -0.274663 7 1 0 1.802197 1.208009 -1.074513 8 6 0 0.467699 1.454803 0.557463 9 1 0 0.341373 2.523050 0.461317 10 1 0 -0.002031 1.044966 1.444495 11 6 0 -1.607486 0.665677 -0.298537 12 1 0 -1.312243 1.252669 -1.158983 13 1 0 -2.005549 1.256044 0.516112 14 6 0 -1.605826 -0.669546 -0.298407 15 1 0 -2.002356 -1.260742 0.516385 16 1 0 -1.309136 -1.255968 -1.158743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.084175 1.808114 0.000000 4 C 1.343491 2.133852 2.140696 0.000000 5 H 2.122528 2.494417 3.102776 1.091316 0.000000 6 C 2.458224 3.450299 2.761923 1.457012 2.168922 7 H 3.393908 4.288124 3.829828 2.168923 2.411275 8 C 2.908621 3.980148 2.693583 2.458224 3.393910 9 H 3.980152 5.045430 3.716969 3.450302 4.288131 10 H 2.693580 3.716965 2.090319 2.761914 3.829820 11 C 3.089827 3.816352 2.924291 3.166280 3.967778 12 H 3.667760 4.430761 3.712407 3.345777 3.969707 13 H 3.671655 4.451834 3.191090 3.881404 4.806480 14 C 2.379651 2.797705 2.399854 2.842498 3.538933 15 H 2.481765 2.668166 2.218044 3.376056 4.127213 16 H 2.480858 2.640718 2.921649 2.745723 3.116143 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343493 2.122530 0.000000 9 H 2.133853 2.494417 1.079979 0.000000 10 H 2.140695 3.102776 1.084176 1.808120 0.000000 11 C 2.842372 3.538672 2.379464 2.797367 2.399897 12 H 2.745682 3.115905 2.480975 2.640774 2.921967 13 H 3.375947 4.126902 2.481566 2.667649 2.218228 14 C 3.166137 3.967641 3.089479 3.815945 2.923939 15 H 3.881166 4.806277 3.671109 4.451199 3.190450 16 H 3.345710 3.969719 3.667531 4.430548 3.712097 11 12 13 14 15 11 C 0.000000 12 H 1.082633 0.000000 13 H 1.081961 1.812906 0.000000 14 C 1.335224 2.126427 2.128642 0.000000 15 H 2.128640 3.098442 2.516787 1.081958 0.000000 16 H 2.126426 2.508638 3.098440 1.082633 1.812906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242366 3.5140183 2.2845641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2890916814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000443 0.000001 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) = 0.942800804887E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.91D-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=6.19D-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=2.97D-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 0.014534227 -0.005815083 0.006193390 2 1 0.001890791 -0.000572328 0.000882385 3 1 0.000197163 -0.000412471 -0.000133493 4 6 0.001285470 -0.001147482 0.000184605 5 1 0.000019729 0.000172580 -0.000224292 6 6 0.001285058 0.001150748 0.000186610 7 1 0.000020567 -0.000172536 -0.000224068 8 6 0.014525106 0.005853868 0.006197305 9 1 0.001889441 0.000577244 0.000882390 10 1 0.000196286 0.000413177 -0.000133305 11 6 -0.016668566 -0.000691862 -0.006452669 12 1 -0.000598304 0.000047268 -0.000151133 13 1 -0.000654939 0.000056563 -0.000302670 14 6 -0.016668644 0.000647596 -0.006451271 15 1 -0.000655396 -0.000058311 -0.000302819 16 1 -0.000597987 -0.000048971 -0.000150966 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668644 RMS 0.005051226 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252421 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 = 1.82847 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487270 -1.459978 0.563890 2 1 0 0.373113 -2.529861 0.472384 3 1 0 0.003602 -1.050831 1.443349 4 6 0 1.237450 -0.728102 -0.274527 5 1 0 1.805935 -1.201112 -1.077428 6 6 0 1.235512 0.731236 -0.274435 7 1 0 1.802717 1.205858 -1.077289 8 6 0 0.483409 1.461007 0.564097 9 1 0 0.366437 2.530601 0.472753 10 1 0 0.000856 1.050456 1.443516 11 6 0 -1.625574 0.664887 -0.305503 12 1 0 -1.320551 1.253379 -1.161324 13 1 0 -2.014795 1.256840 0.512035 14 6 0 -1.623915 -0.668804 -0.305372 15 1 0 -2.011606 -1.261563 0.512306 16 1 0 -1.317440 -1.256701 -1.161082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079841 0.000000 3 H 1.083874 1.807440 0.000000 4 C 1.342146 2.133376 2.139540 0.000000 5 H 2.121277 2.494088 3.102468 1.091588 0.000000 6 C 2.462533 3.454884 2.764805 1.459339 2.168905 7 H 3.395666 4.289621 3.831850 2.168905 2.406971 8 C 2.920987 3.993445 2.704187 2.462532 3.395667 9 H 3.993448 5.060467 3.728319 3.454886 4.289627 10 H 2.704185 3.728316 2.101289 2.764797 3.831843 11 C 3.120097 3.847893 2.942174 3.184068 3.981592 12 H 3.688751 4.455380 3.721167 3.355003 3.975736 13 H 3.693794 4.476917 3.204156 3.890472 4.813097 14 C 2.416334 2.838408 2.419251 2.862146 3.555741 15 H 2.507272 2.701307 2.229868 3.385270 4.135762 16 H 2.504761 2.673410 2.927558 2.755515 3.124989 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342148 2.121279 0.000000 9 H 2.133377 2.494088 1.079842 0.000000 10 H 2.139540 3.102468 1.083875 1.807446 0.000000 11 C 2.862024 3.555486 2.416158 2.838077 2.419298 12 H 2.755479 3.124759 2.504887 2.673468 2.927880 13 H 3.385157 4.135450 2.507073 2.700792 2.230045 14 C 3.183927 3.981459 3.119757 3.847489 2.941826 15 H 3.890242 4.812903 3.693260 4.476289 3.203527 16 H 3.354937 3.975751 3.688528 4.455168 3.720861 11 12 13 14 15 11 C 0.000000 12 H 1.082493 0.000000 13 H 1.081790 1.811661 0.000000 14 C 1.333692 2.125905 2.128156 0.000000 15 H 2.128154 3.098956 2.518405 1.081787 0.000000 16 H 2.125904 2.510082 3.098954 1.082493 1.811662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977978 3.4583518 2.2574905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9559222354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000445 0.000001 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) = 0.916147057425E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=2.75D-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=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-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 0.013217256 -0.005108578 0.005586194 2 1 0.001846863 -0.000509116 0.000826935 3 1 0.000275880 -0.000430328 -0.000050828 4 6 0.001321960 -0.000841484 0.000193866 5 1 0.000048969 0.000153818 -0.000177202 6 6 0.001322047 0.000844841 0.000195565 7 1 0.000049696 -0.000153701 -0.000177022 8 6 0.013209120 0.005143659 0.005589590 9 1 0.001845704 0.000513911 0.000826992 10 1 0.000274973 0.000431195 -0.000050634 11 6 -0.015314633 -0.000477462 -0.005876225 12 1 -0.000660042 0.000036422 -0.000185599 13 1 -0.000731532 0.000045708 -0.000320526 14 6 -0.015314581 0.000437002 -0.005875052 15 1 -0.000731904 -0.000047620 -0.000320623 16 1 -0.000659779 -0.000038267 -0.000185430 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314633 RMS 0.004608163 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727371 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08977 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502811 -1.465845 0.570400 2 1 0 0.399474 -2.537152 0.483940 3 1 0 0.007746 -1.056951 1.443239 4 6 0 1.239086 -0.729023 -0.274271 5 1 0 1.806830 -1.199017 -1.079839 6 6 0 1.237148 0.732161 -0.274177 7 1 0 1.803621 1.203766 -1.079697 8 6 0 0.498941 1.466915 0.570611 9 1 0 0.392782 2.537960 0.484309 10 1 0 0.004988 1.056588 1.443409 11 6 0 -1.643653 0.664278 -0.312398 12 1 0 -1.330262 1.253967 -1.164208 13 1 0 -2.025691 1.257518 0.507385 14 6 0 -1.641993 -0.668242 -0.312266 15 1 0 -2.022508 -1.262269 0.507654 16 1 0 -1.327147 -1.257317 -1.163964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079747 0.000000 3 H 1.083574 1.806848 0.000000 4 C 1.341073 2.132876 2.138592 0.000000 5 H 2.120130 2.493323 3.102065 1.091864 0.000000 6 C 2.466534 3.459024 2.768008 1.461185 2.168658 7 H 3.397315 4.290810 3.834216 2.168659 2.402785 8 C 2.932763 4.006240 2.715263 2.466533 3.397316 9 H 4.006242 5.075117 3.740479 3.459025 4.290815 10 H 2.715261 3.740477 2.113541 2.768001 3.834211 11 C 3.150248 3.880422 2.961758 3.202019 3.995831 12 H 3.710310 4.481179 3.732210 3.365381 3.983164 13 H 3.716720 4.503499 3.219854 3.900783 4.821003 14 C 2.452643 2.879993 2.440191 2.881971 3.572852 15 H 2.534288 2.737131 2.244862 3.396138 4.145837 16 H 2.529872 2.708281 2.935915 2.766984 3.135648 6 7 8 9 10 6 C 0.000000 7 H 1.091863 0.000000 8 C 1.341074 2.120131 0.000000 9 H 2.132877 2.493323 1.079747 0.000000 10 H 2.138591 3.102065 1.083575 1.806853 0.000000 11 C 2.881854 3.572603 2.452476 2.879670 2.440242 12 H 2.766953 3.135424 2.530005 2.708344 2.936242 13 H 3.396021 4.145522 2.534090 2.736618 2.245032 14 C 3.201880 3.995700 3.149916 3.880023 2.961415 15 H 3.900560 4.820817 3.716196 4.502878 3.219235 16 H 3.365316 3.983182 3.710093 4.480970 3.731908 11 12 13 14 15 11 C 0.000000 12 H 1.082371 0.000000 13 H 1.081634 1.810485 0.000000 14 C 1.332521 2.125528 2.127817 0.000000 15 H 2.127815 3.099318 2.519789 1.081632 0.000000 16 H 2.125527 2.511286 3.099317 1.082371 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725610 3.4028683 2.2305538 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6192948350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000439 0.000001 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) = 0.891756428994E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-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 0.011912655 -0.004416572 0.004977258 2 1 0.001750304 -0.000438003 0.000754189 3 1 0.000324164 -0.000425792 0.000009287 4 6 0.001339783 -0.000613014 0.000216368 5 1 0.000066697 0.000136111 -0.000140180 6 6 0.001340166 0.000616419 0.000217796 7 1 0.000067325 -0.000135948 -0.000140031 8 6 0.011905524 0.004448030 0.004980150 9 1 0.001749355 0.000442554 0.000754282 10 1 0.000323261 0.000426745 0.000009473 11 6 -0.013941610 -0.000331913 -0.005294963 12 1 -0.000681656 0.000027439 -0.000202866 13 1 -0.000766306 0.000036090 -0.000321993 14 6 -0.013941597 0.000295245 -0.005294008 15 1 -0.000766620 -0.000038070 -0.000322055 16 1 -0.000681445 -0.000029322 -0.000202708 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941610 RMS 0.004164990 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442592 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 = 2.35107 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518202 -1.471401 0.576783 2 1 0 0.426683 -2.544125 0.495440 3 1 0 0.012966 -1.063520 1.443882 4 6 0 1.240919 -0.729755 -0.273965 5 1 0 1.808028 -1.196978 -1.081964 6 6 0 1.238982 0.732898 -0.273869 7 1 0 1.804829 1.201729 -1.081821 8 6 0 0.514322 1.472512 0.576997 9 1 0 0.419976 2.545003 0.495811 10 1 0 0.010193 1.063173 1.444055 11 6 0 -1.661749 0.663797 -0.319225 12 1 0 -1.341109 1.254454 -1.167526 13 1 0 -2.038013 1.258089 0.502283 14 6 0 -1.660090 -0.667809 -0.319092 15 1 0 -2.034834 -1.262871 0.502551 16 1 0 -1.337991 -1.257833 -1.167280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079689 0.000000 3 H 1.083278 1.806348 0.000000 4 C 1.340198 2.132346 2.137819 0.000000 5 H 2.119057 2.492212 3.101606 1.092141 0.000000 6 C 2.470235 3.462736 2.771444 1.462654 2.168237 7 H 3.398822 4.291672 3.836835 2.168237 2.398708 8 C 2.943915 4.018420 2.726592 2.470235 3.398824 9 H 4.018421 5.089132 3.753124 3.462737 4.291676 10 H 2.726590 3.753123 2.126695 2.771438 3.836830 11 C 3.180265 3.913565 2.982757 3.220173 4.010437 12 H 3.732282 4.507742 3.745127 3.376744 3.991729 13 H 3.740306 4.531181 3.237745 3.912221 4.830033 14 C 2.488635 2.922096 2.462474 2.902021 3.590242 15 H 2.562613 2.775019 2.262593 3.408481 4.157237 16 H 2.555937 2.744678 2.946355 2.779866 3.147764 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340199 2.119058 0.000000 9 H 2.132347 2.492213 1.079690 0.000000 10 H 2.137818 3.101606 1.083279 1.806353 0.000000 11 C 2.901908 3.589998 2.488477 2.921780 2.462529 12 H 2.779840 3.147547 2.556078 2.744746 2.946686 13 H 3.408361 4.156921 2.562415 2.774509 2.262758 14 C 3.220037 4.010310 3.179939 3.913171 2.982420 15 H 3.912005 4.829854 3.739793 4.530567 3.237135 16 H 3.376682 3.991749 3.732070 4.507536 3.744828 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 H 1.081495 1.809406 0.000000 14 C 1.331607 2.125249 2.127572 0.000000 15 H 2.127571 3.099570 2.520962 1.081494 0.000000 16 H 2.125248 2.512289 3.099570 1.082266 1.809406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486429 3.3476727 2.2038028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2813378838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000425 0.000001 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) = 0.869650759053E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-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 0.010656586 -0.003764746 0.004392593 2 1 0.001617004 -0.000365677 0.000672495 3 1 0.000351073 -0.000404472 0.000051915 4 6 0.001350230 -0.000444823 0.000242693 5 1 0.000075738 0.000119436 -0.000111855 6 6 0.001350764 0.000448259 0.000243884 7 1 0.000076280 -0.000119248 -0.000111730 8 6 0.010650443 0.003792759 0.004395025 9 1 0.001616261 0.000369885 0.000672609 10 1 0.000350206 0.000405464 0.000052086 11 6 -0.012602073 -0.000231957 -0.004730799 12 1 -0.000674601 0.000020198 -0.000207279 13 1 -0.000770514 0.000027750 -0.000312212 14 6 -0.012602167 0.000198941 -0.004730037 15 1 -0.000770788 -0.000029726 -0.000312252 16 1 -0.000674442 -0.000022045 -0.000207135 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602167 RMS 0.003736728 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327084 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61238 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533460 -1.476631 0.583037 2 1 0 0.454333 -2.550683 0.506739 3 1 0 0.019161 -1.070361 1.445193 4 6 0 1.242980 -0.730337 -0.273593 5 1 0 1.809464 -1.194994 -1.083880 6 6 0 1.241044 0.733485 -0.273496 7 1 0 1.806274 1.199749 -1.083734 8 6 0 0.529572 1.477782 0.583255 9 1 0 0.447612 2.551633 0.507113 10 1 0 0.016373 1.070031 1.445368 11 6 0 -1.679897 0.663411 -0.325986 12 1 0 -1.352886 1.254855 -1.171186 13 1 0 -2.051592 1.258560 0.496819 14 6 0 -1.678239 -0.667471 -0.325852 15 1 0 -2.048417 -1.263377 0.497087 16 1 0 -1.349766 -1.258266 -1.170938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079662 0.000000 3 H 1.082992 1.805941 0.000000 4 C 1.339473 2.131793 2.137189 0.000000 5 H 2.118045 2.490851 3.101117 1.092416 0.000000 6 C 2.473648 3.466041 2.775022 1.463824 2.167684 7 H 3.400174 4.292212 3.839614 2.167685 2.394745 8 C 2.954415 4.029893 2.737971 2.473647 3.400175 9 H 4.029893 5.102320 3.765953 3.466041 4.292215 10 H 2.737970 3.765952 2.140393 2.775017 3.839610 11 C 3.210149 3.946995 3.004969 3.238594 4.025384 12 H 3.754546 4.534709 3.759598 3.388980 4.001230 13 H 3.764465 4.559615 3.257499 3.924723 4.840071 14 C 2.524367 2.964381 2.485978 2.922362 3.607902 15 H 2.592095 2.814429 2.282770 3.422189 4.169817 16 H 2.582760 2.782034 2.958616 2.793970 3.161062 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339474 2.118046 0.000000 9 H 2.131794 2.490852 1.079663 0.000000 10 H 2.137188 3.101117 1.082993 1.805945 0.000000 11 C 2.922253 3.607662 2.524218 2.964074 2.486035 12 H 2.793948 3.160851 2.582907 2.782107 2.958951 13 H 3.422066 4.169500 2.591898 2.813923 2.282930 14 C 3.238461 4.025260 3.209831 3.946606 3.004637 15 H 3.924514 4.839899 3.763961 4.559009 3.256899 16 H 3.388918 4.001253 3.754339 4.534507 3.759303 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081373 1.808437 0.000000 14 C 1.330883 2.125036 2.127387 0.000000 15 H 2.127385 3.099740 2.521939 1.081371 0.000000 16 H 2.125035 2.513123 3.099740 1.082175 1.808437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261159 3.2928045 2.1772567 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9434334165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= 0.000403 0.000001 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) = 0.849782004745E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=2.41D-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=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-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=1.57D-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 0.009467767 -0.003163967 0.003845061 2 1 0.001460626 -0.000296771 0.000587922 3 1 0.000363446 -0.000371290 0.000081622 4 6 0.001358530 -0.000322321 0.000267303 5 1 0.000078648 0.000103678 -0.000090560 6 6 0.001359122 0.000325785 0.000268295 7 1 0.000079114 -0.000103481 -0.000090455 8 6 0.009462575 0.003188760 0.003847089 9 1 0.001460071 0.000300571 0.000588047 10 1 0.000362640 0.000372293 0.000081771 11 6 -0.011324723 -0.000162471 -0.004195616 12 1 -0.000648163 0.000014514 -0.000202543 13 1 -0.000753212 0.000020705 -0.000295241 14 6 -0.011324936 0.000132898 -0.004195013 15 1 -0.000753453 -0.000022625 -0.000295267 16 1 -0.000648052 -0.000016277 -0.000202416 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324936 RMS 0.003331383 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320907 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87369 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548600 -1.481518 0.589163 2 1 0 0.482041 -2.556752 0.517718 3 1 0 0.026289 -1.077302 1.447115 4 6 0 1.245310 -0.730800 -0.273146 5 1 0 1.811086 -1.193075 -1.085649 6 6 0 1.243375 0.733954 -0.273046 7 1 0 1.807905 1.197834 -1.085501 8 6 0 0.544704 1.482709 0.589385 9 1 0 0.475309 2.557774 0.518094 10 1 0 0.023486 1.076992 1.447294 11 6 0 -1.698135 0.663097 -0.332685 12 1 0 -1.365438 1.255185 -1.175112 13 1 0 -2.066309 1.258940 0.491059 14 6 0 -1.696477 -0.667204 -0.332550 15 1 0 -2.063140 -1.263794 0.491326 16 1 0 -1.362315 -1.258631 -1.174861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079658 0.000000 3 H 1.082719 1.805619 0.000000 4 C 1.338865 2.131230 2.136674 0.000000 5 H 2.117090 2.489329 3.100613 1.092686 0.000000 6 C 2.476779 3.468960 2.778652 1.464756 2.167040 7 H 3.401364 4.292452 3.842467 2.167041 2.390912 8 C 2.964230 4.040582 2.749203 2.476778 3.401365 9 H 4.040582 5.114530 3.778688 3.468960 4.292454 10 H 2.749201 3.778687 2.154296 2.778647 3.842463 11 C 3.239907 3.980424 3.028253 3.257355 4.040664 12 H 3.777003 4.561766 3.775378 3.402012 4.011520 13 H 3.789128 4.588497 3.278878 3.938261 4.851040 14 C 2.559889 3.006540 2.510639 2.943074 3.625837 15 H 2.622625 2.854887 2.305217 3.437200 4.183477 16 H 2.610184 2.819856 2.972518 2.809165 3.175332 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338866 2.117091 0.000000 9 H 2.131231 2.489330 1.079659 0.000000 10 H 2.136673 3.100613 1.082720 1.805622 0.000000 11 C 2.942967 3.625602 2.559746 3.006240 2.510699 12 H 2.809148 3.175126 2.610337 2.819935 2.972856 13 H 3.437074 4.183158 2.622428 2.854386 2.305371 14 C 3.257225 4.040544 3.239595 3.980041 3.027925 15 H 3.938058 4.850875 3.788634 4.587899 3.278286 16 H 3.401953 4.011546 3.776801 4.561568 3.775086 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081266 1.807584 0.000000 14 C 1.330302 2.124871 2.127237 0.000000 15 H 2.127236 3.099848 2.522736 1.081265 0.000000 16 H 2.124870 2.513817 3.099848 1.082099 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050356 3.2382659 2.1509196 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6064914897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.832056943322E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-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 0.008355524 -0.002617760 0.003340562 2 1 0.001292472 -0.000234250 0.000504803 3 1 0.000365833 -0.000330331 0.000101844 4 6 0.001366252 -0.000233633 0.000286856 5 1 0.000077446 0.000088747 -0.000074621 6 6 0.001366846 0.000237121 0.000287682 7 1 0.000077845 -0.000088550 -0.000074530 8 6 0.008351235 0.002639569 0.003342243 9 1 0.001292081 0.000237610 0.000504930 10 1 0.000365107 0.000331324 0.000101970 11 6 -0.010124534 -0.000113670 -0.003695541 12 1 -0.000609339 0.000010158 -0.000191582 13 1 -0.000721215 0.000014935 -0.000274030 14 6 -0.010124852 0.000087304 -0.003695067 15 1 -0.000721430 -0.000016765 -0.000274047 16 1 -0.000609270 -0.000011808 -0.000191473 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124852 RMS 0.002953045 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372714 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13501 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563625 -1.486041 0.595162 2 1 0 0.509449 -2.562275 0.528274 3 1 0 0.034342 -1.084177 1.449617 4 6 0 1.247959 -0.731169 -0.272615 5 1 0 1.812859 -1.191237 -1.087328 6 6 0 1.246025 0.734330 -0.272514 7 1 0 1.809686 1.196000 -1.087178 8 6 0 0.559721 1.487271 0.595387 9 1 0 0.502707 2.563369 0.528653 10 1 0 0.031524 1.083888 1.449798 11 6 0 -1.716497 0.662837 -0.339323 12 1 0 -1.378646 1.255456 -1.179236 13 1 0 -2.082080 1.259237 0.485053 14 6 0 -1.714840 -0.666992 -0.339187 15 1 0 -2.078915 -1.264131 0.485320 16 1 0 -1.375521 -1.258938 -1.178983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079671 0.000000 3 H 1.082464 1.805373 0.000000 4 C 1.338351 2.130674 2.136250 0.000000 5 H 2.116192 2.487729 3.100109 1.092947 0.000000 6 C 2.479632 3.471514 2.782243 1.465500 2.166340 7 H 3.402394 4.292428 3.845307 2.166340 2.387239 8 C 2.973314 4.050414 2.760087 2.479632 3.402394 9 H 4.050414 5.125648 3.791059 3.471514 4.292430 10 H 2.760085 3.791059 2.168067 2.782239 3.845303 11 C 3.269541 4.013591 3.052508 3.276539 4.056286 12 H 3.799567 4.588634 3.792267 3.415801 4.022494 13 H 3.814240 4.617558 3.301699 3.952839 4.862896 14 C 2.595236 3.048286 2.536435 2.964242 3.644065 15 H 2.654115 2.895971 2.329830 3.453492 4.198148 16 H 2.638078 2.857713 2.987942 2.825366 3.190416 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116193 0.000000 9 H 2.130674 2.487730 1.079671 0.000000 10 H 2.136249 3.100109 1.082464 1.805376 0.000000 11 C 2.964138 3.643833 2.595100 3.047994 2.536497 12 H 2.825352 3.190214 2.638236 2.857798 2.988283 13 H 3.453363 4.197827 2.653919 2.895476 2.329979 14 C 3.276411 4.056170 3.269236 4.013214 3.052185 15 H 3.952643 4.862737 3.813755 4.616969 3.301116 16 H 3.415744 4.022523 3.799370 4.588441 3.791979 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081175 1.806846 0.000000 14 C 1.329830 2.124739 2.127109 0.000000 15 H 2.127108 3.099910 2.523370 1.081174 0.000000 16 H 2.124739 2.514396 3.099911 1.082033 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854561 3.1840413 2.1247904 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2711546131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.816352965277E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-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 0.007324257 -0.002126350 0.002881289 2 1 0.001121726 -0.000179797 0.000426215 3 1 0.000360966 -0.000284946 0.000114897 4 6 0.001372491 -0.000169581 0.000299376 5 1 0.000073795 0.000074609 -0.000062552 6 6 0.001373057 0.000173091 0.000300067 7 1 0.000074134 -0.000074420 -0.000062473 8 6 0.007320814 0.002145417 0.002882675 9 1 0.001121470 0.000182709 0.000426338 10 1 0.000360335 0.000285915 0.000115001 11 6 -0.009008509 -0.000079171 -0.003233377 12 1 -0.000563222 0.000006888 -0.000176626 13 1 -0.000679515 0.000010360 -0.000250641 14 6 -0.009008906 0.000055764 -0.003233003 15 1 -0.000679706 -0.000012078 -0.000250651 16 1 -0.000563189 -0.000008409 -0.000176535 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008906 RMS 0.002603616 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441103 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39632 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578529 -1.490170 0.601033 2 1 0 0.536224 -2.567212 0.538328 3 1 0 0.043328 -1.090818 1.452675 4 6 0 1.250982 -0.731461 -0.271997 5 1 0 1.814762 -1.189500 -1.088959 6 6 0 1.249049 0.734630 -0.271894 7 1 0 1.811597 1.194268 -1.088807 8 6 0 0.574619 1.491439 0.601260 9 1 0 0.529474 2.568375 0.538710 10 1 0 0.040495 1.090552 1.452858 11 6 0 -1.735019 0.662620 -0.345899 12 1 0 -1.392414 1.255680 -1.183501 13 1 0 -2.098840 1.259458 0.478839 14 6 0 -1.733363 -0.666823 -0.345762 15 1 0 -2.095680 -1.264395 0.479105 16 1 0 -1.389289 -1.259200 -1.183245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079695 0.000000 3 H 1.082228 1.805192 0.000000 4 C 1.337913 2.130138 2.135897 0.000000 5 H 2.115359 2.486124 3.099616 1.093194 0.000000 6 C 2.482203 3.473722 2.785707 1.466093 2.165617 7 H 3.403266 4.292188 3.848054 2.165618 2.383769 8 C 2.981611 4.059320 2.770420 2.482202 3.403266 9 H 4.059320 5.135592 3.802810 3.473721 4.292189 10 H 2.770418 3.802809 2.181372 2.785702 3.848051 11 C 3.299043 4.046260 3.077650 3.296229 4.072275 12 H 3.822155 4.615067 3.810096 3.430323 4.034083 13 H 3.839751 4.646559 3.325814 3.968479 4.875619 14 C 2.630430 3.089355 2.563352 2.985956 3.662611 15 H 2.686491 2.937305 2.356549 3.471069 4.213786 16 H 2.666328 2.895223 3.004800 2.842519 3.206196 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337914 2.115360 0.000000 9 H 2.130138 2.486125 1.079696 0.000000 10 H 2.135897 3.099616 1.082228 1.805195 0.000000 11 C 2.985853 3.662382 2.630299 3.089071 2.563416 12 H 2.842507 3.205998 2.666490 2.895312 3.005143 13 H 3.470937 4.213464 2.686295 2.936816 2.356693 14 C 3.296104 4.072163 3.298745 4.045890 3.077332 15 H 3.968288 4.875467 3.839275 4.645978 3.325239 16 H 3.430269 4.034116 3.821963 4.614879 3.809811 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081098 1.806218 0.000000 14 C 1.329445 2.124635 2.126993 0.000000 15 H 2.126992 3.099939 2.523855 1.081097 0.000000 16 H 2.124634 2.514882 3.099939 1.081977 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674383 3.1301129 2.0988689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9379430687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.802528617805E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=2.22D-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=6.32D-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=2.35D-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 0.006375830 -0.001689029 0.002467434 2 1 0.000955711 -0.000134053 0.000354347 3 1 0.000350355 -0.000237916 0.000122187 4 6 0.001374878 -0.000123269 0.000303819 5 1 0.000069045 0.000061314 -0.000053088 6 6 0.001375403 0.000126792 0.000304400 7 1 0.000069329 -0.000061136 -0.000053018 8 6 0.006373167 0.001705592 0.002468572 9 1 0.000955562 0.000136529 0.000354460 10 1 0.000349826 0.000238849 0.000122272 11 6 -0.007979004 -0.000054716 -0.002810023 12 1 -0.000513463 0.000004473 -0.000159363 13 1 -0.000631778 0.000006848 -0.000226490 14 6 -0.007979453 0.000034020 -0.002809726 15 1 -0.000631947 -0.000008442 -0.000226495 16 1 -0.000513459 -0.000005856 -0.000159288 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979453 RMS 0.002283759 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496461 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65763 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593296 -1.493871 0.606771 2 1 0 0.562068 -2.571535 0.547825 3 1 0 0.053250 -1.097055 1.456266 4 6 0 1.254435 -0.731693 -0.271291 5 1 0 1.816794 -1.187890 -1.090568 6 6 0 1.252504 0.734870 -0.271188 7 1 0 1.813636 1.192664 -1.090414 8 6 0 0.589381 1.495178 0.607000 9 1 0 0.555313 2.572764 0.548210 10 1 0 0.050403 1.096816 1.456451 11 6 0 -1.753727 0.662437 -0.352407 12 1 0 -1.406668 1.255866 -1.187849 13 1 0 -2.116539 1.259614 0.472448 14 6 0 -1.752072 -0.666689 -0.352269 15 1 0 -2.113384 -1.264595 0.472714 16 1 0 -1.403543 -1.259424 -1.187592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079726 0.000000 3 H 1.082014 1.805063 0.000000 4 C 1.337540 2.129634 2.135600 0.000000 5 H 2.114599 2.484580 3.099145 1.093425 0.000000 6 C 2.484482 3.475600 2.788952 1.466564 2.164905 7 H 3.403988 4.291787 3.850630 2.164906 2.380556 8 C 2.989052 4.067235 2.779993 2.484481 3.403989 9 H 4.067234 5.144303 3.813687 3.475599 4.291789 10 H 2.779991 3.813686 2.193873 2.788948 3.850627 11 C 3.328394 4.078222 3.103591 3.316507 4.088669 12 H 3.844681 4.640849 3.828700 3.445568 4.046247 13 H 3.865609 4.675288 3.351085 3.985213 4.889213 14 C 2.665473 3.129513 2.591370 3.008301 3.681514 15 H 2.719680 2.978553 2.385319 3.489948 4.230370 16 H 2.694823 2.932053 3.023011 2.860587 3.222592 6 7 8 9 10 6 C 0.000000 7 H 1.093424 0.000000 8 C 1.337541 2.114600 0.000000 9 H 2.129635 2.484581 1.079726 0.000000 10 H 2.135600 3.099145 1.082015 1.805065 0.000000 11 C 3.008200 3.681287 2.665347 3.129237 2.591435 12 H 2.860577 3.222397 2.694989 2.932148 3.023355 13 H 3.489814 4.230047 2.719485 2.978070 2.385457 14 C 3.316386 4.088561 3.328103 4.077860 3.103278 15 H 3.985028 4.889067 3.865141 4.674716 3.350519 16 H 3.445517 4.046284 3.844495 4.640667 3.828419 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805691 0.000000 14 C 1.329127 2.124551 2.126884 0.000000 15 H 2.126883 3.099942 2.524211 1.081034 0.000000 16 H 2.124550 2.515292 3.099943 1.081930 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510507 3.0764725 2.0731605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6073527818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.790431071616E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=8.93D-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 0.005510807 -0.001305126 0.002098040 2 1 0.000800091 -0.000096883 0.000290650 3 1 0.000334826 -0.000191593 0.000124522 4 6 0.001370330 -0.000089624 0.000299924 5 1 0.000064261 0.000048991 -0.000045196 6 6 0.001370810 0.000093141 0.000300414 7 1 0.000064497 -0.000048824 -0.000045133 8 6 0.005508852 0.001319420 0.002098967 9 1 0.000800021 0.000098952 0.000290750 10 1 0.000334400 0.000192479 0.000124591 11 6 -0.007035697 -0.000037395 -0.002425300 12 1 -0.000462674 0.000002705 -0.000141058 13 1 -0.000580756 0.000004239 -0.000202557 14 6 -0.007036172 0.000019170 -0.002425062 15 1 -0.000580904 -0.000005700 -0.000202557 16 1 -0.000462692 -0.000003951 -0.000140997 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036172 RMS 0.001993398 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520798 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91893 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607905 -1.497108 0.612371 2 1 0 0.586727 -2.575225 0.556737 3 1 0 0.064087 -1.102726 1.460350 4 6 0 1.258376 -0.731875 -0.270503 5 1 0 1.818978 -1.186439 -1.092167 6 6 0 1.256446 0.735062 -0.270398 7 1 0 1.815828 1.191218 -1.092011 8 6 0 0.603984 1.498453 0.612603 9 1 0 0.579968 2.576519 0.557126 10 1 0 0.061227 1.102515 1.460538 11 6 0 -1.772644 0.662281 -0.358838 12 1 0 -1.421338 1.256021 -1.192231 13 1 0 -2.135133 1.259712 0.465909 14 6 0 -1.770991 -0.666582 -0.358699 15 1 0 -2.131983 -1.264740 0.466175 16 1 0 -1.418214 -1.259618 -1.191972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081825 1.804972 0.000000 4 C 1.337221 2.129173 2.135347 0.000000 5 H 2.113921 2.483154 3.098709 1.093634 0.000000 6 C 2.486457 3.477165 2.791894 1.466938 2.164235 7 H 3.404569 4.291288 3.852963 2.164235 2.377659 8 C 2.995563 4.074098 2.788601 2.486456 3.404569 9 H 4.074097 5.151749 3.823452 3.477165 4.291289 10 H 2.788599 3.823452 2.205243 2.791890 3.852960 11 C 3.357561 4.109301 3.130219 3.337447 4.105519 12 H 3.867057 4.665797 3.847903 3.461529 4.058974 13 H 3.891755 4.703564 3.377364 4.003076 4.903697 14 C 2.700351 3.168561 2.620433 3.031354 3.700824 15 H 2.753607 3.019430 2.416061 3.510153 4.247900 16 H 2.723455 2.967927 3.042473 2.879540 3.239557 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113922 0.000000 9 H 2.129174 2.483155 1.079760 0.000000 10 H 2.135347 3.098709 1.081825 1.804974 0.000000 11 C 3.031254 3.700601 2.700230 3.168293 2.620499 12 H 2.879531 3.239365 2.723624 2.968028 3.042818 13 H 3.510015 4.247575 2.753412 3.018952 2.416194 14 C 3.337330 4.105415 3.357277 4.108947 3.129912 15 H 4.002898 4.903558 3.891296 4.703001 3.376807 16 H 3.461481 4.059016 3.866876 4.665621 3.847626 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080985 1.805254 0.000000 14 C 1.328864 2.124484 2.126778 0.000000 15 H 2.126777 3.099929 2.524454 1.080984 0.000000 16 H 2.124483 2.515641 3.099930 1.081890 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363653 3.0231309 2.0476769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2799099580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.779901871017E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=4.64D-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=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004728960 -0.000974245 0.001771332 2 1 0.000658989 -0.000067598 0.000235899 3 1 0.000314936 -0.000147981 0.000122421 4 6 0.001355753 -0.000065011 0.000288239 5 1 0.000060218 0.000037819 -0.000038108 6 6 0.001356188 0.000068499 0.000288655 7 1 0.000060410 -0.000037662 -0.000038054 8 6 0.004727626 0.000986496 0.001772086 9 1 0.000658975 0.000069297 0.000235987 10 1 0.000314612 0.000148812 0.000122475 11 6 -0.006176747 -0.000025169 -0.002078420 12 1 -0.000412693 0.000001417 -0.000122640 13 1 -0.000528573 0.000002356 -0.000179528 14 6 -0.006177227 0.000009183 -0.002078228 15 1 -0.000528701 -0.000003684 -0.000179525 16 1 -0.000412726 -0.000002528 -0.000122591 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177227 RMS 0.001731960 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508163 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18023 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622322 -1.499846 0.617822 2 1 0 0.610007 -2.578280 0.565070 3 1 0 0.075779 -1.107679 1.464867 4 6 0 1.262854 -0.732016 -0.269638 5 1 0 1.821366 -1.185174 -1.093744 6 6 0 1.260925 0.735215 -0.269532 7 1 0 1.818222 1.189960 -1.093586 8 6 0 0.618398 1.501229 0.618057 9 1 0 0.603246 2.579634 0.565462 10 1 0 0.072909 1.107500 1.465056 11 6 0 -1.791780 0.662147 -0.365178 12 1 0 -1.436362 1.256151 -1.196592 13 1 0 -2.154578 1.259762 0.459248 14 6 0 -1.790129 -0.666497 -0.365039 15 1 0 -2.151433 -1.264839 0.459515 16 1 0 -1.433238 -1.259788 -1.196332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 H 1.081660 1.804910 0.000000 4 C 1.336948 2.128764 2.135129 0.000000 5 H 2.113335 2.481894 3.098317 1.093818 0.000000 6 C 2.488114 3.478434 2.794453 1.467233 2.163635 7 H 3.405019 4.290752 3.854988 2.163635 2.375136 8 C 3.001078 4.079861 2.796055 2.488113 3.405019 9 H 4.079861 5.157918 3.831896 3.478434 4.290753 10 H 2.796053 3.831896 2.215181 2.794450 3.854986 11 C 3.386502 4.139361 3.157393 3.359109 4.122891 12 H 3.889190 4.689769 3.867509 3.478192 4.072276 13 H 3.918132 4.731247 3.404488 4.022101 4.919108 14 C 2.735033 3.206348 2.650436 3.055176 3.720609 15 H 2.788191 3.059710 2.448654 3.531702 4.266391 16 H 2.752111 3.002634 3.063046 2.899348 3.257075 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336949 2.113336 0.000000 9 H 2.128764 2.481895 1.079793 0.000000 10 H 2.135128 3.098317 1.081660 1.804911 0.000000 11 C 3.055078 3.720387 2.734916 3.206088 2.650502 12 H 2.899340 3.256886 2.752281 3.002739 3.063391 13 H 3.531563 4.266065 2.787996 3.059238 2.448782 14 C 3.358995 4.122791 3.386224 4.139015 3.157091 15 H 4.021929 4.918976 3.917681 4.730692 3.403939 16 H 3.478148 4.072323 3.889014 4.689600 3.867237 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804898 0.000000 14 C 1.328645 2.124431 2.126675 0.000000 15 H 2.126674 3.099904 2.524602 1.080945 0.000000 16 H 2.124431 2.515941 3.099905 1.081856 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234474 2.9701235 2.0224358 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561830008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.770781773097E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.004029360 -0.000696025 0.001484889 2 1 0.000535003 -0.000045165 0.000190165 3 1 0.000291277 -0.000108746 0.000116378 4 6 0.001328652 -0.000046842 0.000270120 5 1 0.000057379 0.000027998 -0.000031338 6 6 0.001329038 0.000050264 0.000270469 7 1 0.000057534 -0.000027848 -0.000031291 8 6 0.004028559 0.000706457 0.001485502 9 1 0.000535029 0.000046541 0.000190240 10 1 0.000291045 0.000109513 0.000116419 11 6 -0.005399454 -0.000016568 -0.001768199 12 1 -0.000364772 0.000000472 -0.000104777 13 1 -0.000476903 0.000001035 -0.000157902 14 6 -0.005399917 0.000002599 -0.001768039 15 1 -0.000477014 -0.000002230 -0.000157898 16 1 -0.000364816 -0.000001454 -0.000104738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399917 RMS 0.001498480 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463599 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44153 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636514 -1.502063 0.623113 2 1 0 0.631788 -2.580707 0.572857 3 1 0 0.088220 -1.111796 1.469724 4 6 0 1.267910 -0.732125 -0.268707 5 1 0 1.824037 -1.184121 -1.095267 6 6 0 1.265983 0.735337 -0.268599 7 1 0 1.820899 1.188913 -1.095107 8 6 0 0.632588 1.503482 0.623349 9 1 0 0.625027 2.582118 0.573252 10 1 0 0.085341 1.111650 1.469915 11 6 0 -1.811138 0.662031 -0.371408 12 1 0 -1.451671 1.256260 -1.200882 13 1 0 -2.174836 1.259772 0.452492 14 6 0 -1.809488 -0.666431 -0.371269 15 1 0 -2.171696 -1.264900 0.452759 16 1 0 -1.448550 -1.259939 -1.200620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081520 1.804865 0.000000 4 C 1.336715 2.128412 2.134938 0.000000 5 H 2.112848 2.480836 3.097979 1.093974 0.000000 6 C 2.489446 3.479425 2.796569 1.467464 2.163128 7 H 3.405349 4.290236 3.856657 2.163128 2.373036 8 C 3.005548 4.084501 2.802208 2.489445 3.405349 9 H 4.084501 5.162829 3.838857 3.479425 4.290237 10 H 2.802206 3.838856 2.223448 2.796566 3.856655 11 C 3.415168 4.168318 3.184932 3.381531 4.140862 12 H 3.910987 4.712671 3.887299 3.495533 4.086181 13 H 3.944684 4.758247 3.432276 4.042312 4.935499 14 C 2.769476 3.242785 2.681212 3.079808 3.740946 15 H 2.823351 3.099242 2.482918 3.554610 4.285883 16 H 2.780668 3.036026 3.084533 2.919966 3.275159 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336716 2.112849 0.000000 9 H 2.128412 2.480837 1.079825 0.000000 10 H 2.134938 3.097979 1.081520 1.804866 0.000000 11 C 3.079710 3.740727 2.769364 3.242532 2.681280 12 H 2.919958 3.274971 2.780840 3.036136 3.084878 13 H 3.554468 4.285555 2.823157 3.098776 2.483041 14 C 3.381422 4.140767 3.414896 4.167979 3.184636 15 H 4.042146 4.935373 3.944242 4.757701 3.431736 16 H 3.495494 4.086233 3.910817 4.712509 3.887031 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804612 0.000000 14 C 1.328462 2.124389 2.126574 0.000000 15 H 2.126573 3.099872 2.524674 1.080917 0.000000 16 H 2.124389 2.516201 3.099873 1.081828 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123413 2.9175123 1.9974571 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6367515017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.762915035089E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=4.71D-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=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-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 0.003410155 -0.000469641 0.001235667 2 1 0.000429266 -0.000028435 0.000152869 3 1 0.000264629 -0.000075147 0.000107035 4 6 0.001287673 -0.000033330 0.000247645 5 1 0.000055878 0.000019691 -0.000024687 6 6 0.001288024 0.000036654 0.000247942 7 1 0.000056000 -0.000019545 -0.000024647 8 6 0.003409781 0.000478466 0.001236158 9 1 0.000429318 0.000029536 0.000152933 10 1 0.000264477 0.000075842 0.000107068 11 6 -0.004700537 -0.000010518 -0.001493150 12 1 -0.000319705 -0.000000239 -0.000087897 13 1 -0.000427069 0.000000121 -0.000138031 14 6 -0.004700970 -0.000001642 -0.001493015 15 1 -0.000427165 -0.000001190 -0.000138026 16 1 -0.000319756 -0.000000623 -0.000087865 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700970 RMS 0.001291623 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400484 at pt 71 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 = 4.70282 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650444 -1.503752 0.628224 2 1 0 0.652031 -2.582532 0.580149 3 1 0 0.101251 -1.115002 1.474803 4 6 0 1.273571 -0.732208 -0.267718 5 1 0 1.827095 -1.183293 -1.096685 6 6 0 1.271645 0.735434 -0.267609 7 1 0 1.823963 1.188093 -1.096523 8 6 0 0.646517 1.505207 0.628462 9 1 0 0.645271 2.583995 0.580548 10 1 0 0.098366 1.114890 1.474995 11 6 0 -1.830709 0.661929 -0.377506 12 1 0 -1.467192 1.256352 -1.205043 13 1 0 -2.195874 1.259751 0.445660 14 6 0 -1.829061 -0.666379 -0.377366 15 1 0 -2.192739 -1.264931 0.445928 16 1 0 -1.464073 -1.260073 -1.204779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.081404 1.804829 0.000000 4 C 1.336517 2.128119 2.134770 0.000000 5 H 2.112465 2.480003 3.097700 1.094099 0.000000 6 C 2.490454 3.480161 2.798203 1.467643 2.162731 7 H 3.405573 4.289787 3.857940 2.162731 2.371388 8 C 3.008961 4.088028 2.806974 2.490453 3.405573 9 H 4.088028 5.166531 3.844246 3.480160 4.289787 10 H 2.806973 3.844245 2.229894 2.798200 3.857938 11 C 3.443513 4.196144 3.212631 3.404735 4.159518 12 H 3.932356 4.734454 3.907033 3.513507 4.100724 13 H 3.971373 4.784536 3.460545 4.063724 4.952936 14 C 2.803631 3.277849 2.712544 3.105267 3.761927 15 H 2.859013 3.137962 2.518621 3.578881 4.306435 16 H 2.808996 3.068023 3.106677 2.941329 3.293837 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112466 0.000000 9 H 2.128119 2.480004 1.079852 0.000000 10 H 2.134770 3.097700 1.081404 1.804830 0.000000 11 C 3.105170 3.761709 2.803522 3.277603 2.712612 12 H 2.941320 3.293651 2.809170 3.068138 3.107022 13 H 3.578736 4.306106 2.858820 3.137503 2.518740 14 C 3.404630 4.159427 3.443249 4.195813 3.212341 15 H 4.063564 4.952815 3.970939 4.784000 3.460013 16 H 3.513473 4.100783 3.932192 4.734299 3.906770 11 12 13 14 15 11 C 0.000000 12 H 1.081804 0.000000 13 H 1.080898 1.804387 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126475 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516427 3.099838 1.081805 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030539 2.8653825 1.9727576 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3221391658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.756153155792E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-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 0.002868286 -0.000293211 0.001020135 2 1 0.000341546 -0.000016316 0.000122901 3 1 0.000236000 -0.000047945 0.000095253 4 6 0.001232930 -0.000023234 0.000223310 5 1 0.000055557 0.000012990 -0.000018193 6 6 0.001233239 0.000026421 0.000223556 7 1 0.000055652 -0.000012844 -0.000018158 8 6 0.002868247 0.000300633 0.001020532 9 1 0.000341613 0.000017191 0.000122954 10 1 0.000235912 0.000048563 0.000095278 11 6 -0.004076212 -0.000006228 -0.001251470 12 1 -0.000277930 -0.000000801 -0.000072232 13 1 -0.000380084 -0.000000515 -0.000120155 14 6 -0.004076611 -0.000004319 -0.001251354 15 1 -0.000380164 -0.000000436 -0.000120149 16 1 -0.000277981 0.000000050 -0.000072207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076611 RMS 0.001109703 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334641 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96412 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664081 -1.504931 0.633130 2 1 0 0.670777 -2.583800 0.587000 3 1 0 0.114675 -1.117286 1.479959 4 6 0 1.279848 -0.732269 -0.266676 5 1 0 1.830663 -1.182691 -1.097930 6 6 0 1.277924 0.735512 -0.266567 7 1 0 1.827536 1.187501 -1.097766 8 6 0 0.660154 1.506421 0.633371 9 1 0 0.664020 2.585311 0.587401 10 1 0 0.111786 1.117209 1.480153 11 6 0 -1.850479 0.661838 -0.383448 12 1 0 -1.482837 1.256430 -1.209015 13 1 0 -2.217671 1.259705 0.438769 14 6 0 -1.848833 -0.666340 -0.383308 15 1 0 -2.214542 -1.264940 0.439037 16 1 0 -1.479720 -1.260194 -1.208750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 H 1.081311 1.804796 0.000000 4 C 1.336349 2.127885 2.134620 0.000000 5 H 2.112184 2.479401 3.097484 1.094194 0.000000 6 C 2.491153 3.480666 2.799350 1.467783 2.162450 7 H 3.405704 4.289433 3.858835 2.162450 2.370194 8 C 3.011355 4.090498 2.810356 2.491153 3.405704 9 H 4.090497 5.169115 3.848073 3.480665 4.289433 10 H 2.810355 3.848072 2.234497 2.799349 3.858833 11 C 3.471503 4.222874 3.240278 3.428720 4.178945 12 H 3.953210 4.755112 3.926469 3.532047 4.115937 13 H 3.998185 4.810160 3.489127 4.086350 4.971495 14 C 2.837449 3.311584 2.744172 3.131549 3.783649 15 H 2.895123 3.175901 2.555498 3.604515 4.328131 16 H 2.836953 3.098595 3.129165 2.963347 3.313145 6 7 8 9 10 6 C 0.000000 7 H 1.094193 0.000000 8 C 1.336349 2.112185 0.000000 9 H 2.127885 2.479402 1.079875 0.000000 10 H 2.134620 3.097484 1.081311 1.804797 0.000000 11 C 3.131452 3.783433 2.837344 3.311344 2.744241 12 H 2.963337 3.312959 2.837127 3.098714 3.129509 13 H 3.604367 4.327801 2.894930 3.175448 2.555613 14 C 3.428619 4.178860 3.471245 4.222551 3.239994 15 H 4.086196 4.971381 3.997760 4.809632 3.488604 16 H 3.532018 4.116002 3.953053 4.754964 3.926211 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804213 0.000000 14 C 1.328179 2.124333 2.126382 0.000000 15 H 2.126381 3.099802 2.524647 1.080886 0.000000 16 H 2.124333 2.516626 3.099803 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955393 2.8138354 1.9483441 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0127295900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.chk" B after Tr= -0.000070 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) = 0.750357860462E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=2.07D-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=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-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 0.002399326 -0.000163287 0.000834517 2 1 0.000270495 -0.000007883 0.000098855 3 1 0.000206544 -0.000027337 0.000082040 4 6 0.001165985 -0.000015680 0.000199549 5 1 0.000056052 0.000007882 -0.000012041 6 6 0.001166261 0.000018698 0.000199753 7 1 0.000056123 -0.000007736 -0.000012013 8 6 0.002399518 0.000169498 0.000834837 9 1 0.000270568 0.000008576 0.000098899 10 1 0.000206506 0.000027877 0.000082060 11 6 -0.003522176 -0.000003107 -0.001041015 12 1 -0.000239614 -0.000001285 -0.000057851 13 1 -0.000336661 -0.000000988 -0.000104425 14 6 -0.003522534 -0.000006010 -0.001040916 15 1 -0.000336729 0.000000146 -0.000104417 16 1 -0.000239664 0.000000636 -0.000057832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522534 RMS 0.000950741 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279511 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22541 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677397 -1.505649 0.637803 2 1 0 0.688131 -2.584578 0.593444 3 1 0 0.128269 -1.118708 1.485040 4 6 0 1.286740 -0.732314 -0.265580 5 1 0 1.834873 -1.182300 -1.098927 6 6 0 1.284818 0.735575 -0.265470 7 1 0 1.831751 1.187121 -1.098761 8 6 0 0.673472 1.507174 0.638045 9 1 0 0.681378 2.586133 0.593848 10 1 0 0.125378 1.118666 1.485236 11 6 0 -1.870431 0.661757 -0.389208 12 1 0 -1.498499 1.256496 -1.212727 13 1 0 -2.240231 1.259642 0.431821 14 6 0 -1.868788 -0.666310 -0.389067 15 1 0 -2.237106 -1.264934 0.432089 16 1 0 -1.495386 -1.260301 -1.212460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804762 0.000000 4 C 1.336206 2.127706 2.134486 0.000000 5 H 2.111998 2.479015 3.097326 1.094259 0.000000 6 C 2.491574 3.480974 2.800046 1.467890 2.162280 7 H 3.405759 4.289187 3.859369 2.162280 2.369423 8 C 3.012825 4.092020 2.812455 2.491574 3.405759 9 H 4.092020 5.170715 3.850455 3.480973 4.289188 10 H 2.812454 3.850455 2.237376 2.800044 3.859367 11 C 3.499119 4.248592 3.267670 3.453469 4.199230 12 H 3.973466 4.774667 3.945366 3.551058 4.131834 13 H 4.025148 4.835230 3.517899 4.110205 4.991267 14 C 2.870890 3.344086 2.775820 3.158633 3.806212 15 H 2.931654 3.213178 2.593277 3.631518 4.351075 16 H 2.864377 3.127738 3.151637 2.985897 3.333107 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.127707 2.479016 1.079894 0.000000 10 H 2.134486 3.097326 1.081239 1.804762 0.000000 11 C 3.158537 3.805998 2.870788 3.343854 2.775889 12 H 2.985885 3.332921 2.864552 3.127862 3.151980 13 H 3.631368 4.350744 2.931462 3.212730 2.593388 14 C 3.453373 4.199149 3.498868 4.248277 3.267392 15 H 4.110057 4.991159 4.024732 4.834712 3.517385 16 H 3.551035 4.131905 3.973315 4.774528 3.945114 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080883 1.804082 0.000000 14 C 1.328069 2.124314 2.126293 0.000000 15 H 2.126292 3.099769 2.524578 1.080882 0.000000 16 H 2.124315 2.516799 3.099769 1.081772 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896916 2.7629790 1.9242086 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7086973736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.745403076521E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=1.33D-07 Max=9.54D-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 0.001997501 -0.000074604 0.000675108 2 1 0.000214012 -0.000002380 0.000079315 3 1 0.000177421 -0.000012958 0.000068414 4 6 0.001089589 -0.000010041 0.000178242 5 1 0.000056912 0.000004252 -0.000006463 6 6 0.001089831 0.000012865 0.000178410 7 1 0.000056967 -0.000004104 -0.000006439 8 6 0.001997837 0.000079777 0.000675368 9 1 0.000214087 0.000002927 0.000079352 10 1 0.000177417 0.000013422 0.000068430 11 6 -0.003033588 -0.000000722 -0.000859320 12 1 -0.000204755 -0.000001757 -0.000044688 13 1 -0.000297234 -0.000001400 -0.000090917 14 6 -0.003033900 -0.000007136 -0.000859231 15 1 -0.000297293 0.000000658 -0.000090909 16 1 -0.000204803 0.000001201 -0.000044673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033900 RMS 0.000812565 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247738 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48671 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690374 -1.505981 0.642203 2 1 0 0.704242 -2.584954 0.599484 3 1 0 0.141802 -1.119395 1.489893 4 6 0 1.294238 -0.732346 -0.264417 5 1 0 1.839855 -1.182089 -1.099598 6 6 0 1.292317 0.735625 -0.264306 7 1 0 1.836736 1.186922 -1.099430 8 6 0 0.686452 1.507540 0.642447 9 1 0 0.697495 2.586552 0.599891 10 1 0 0.138912 1.119389 1.490089 11 6 0 -1.890547 0.661684 -0.394759 12 1 0 -1.514048 1.256550 -1.216096 13 1 0 -2.263588 1.259567 0.424806 14 6 0 -1.888906 -0.666289 -0.394618 15 1 0 -2.260468 -1.264917 0.425075 16 1 0 -1.510938 -1.260398 -1.215828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804724 0.000000 4 C 1.336085 2.127575 2.134366 0.000000 5 H 2.111891 2.478815 3.097221 1.094300 0.000000 6 C 2.491765 3.481122 2.800357 1.467972 2.162207 7 H 3.405754 4.289044 3.859598 2.162207 2.369013 8 C 3.013523 4.092758 2.813467 2.491765 3.405754 9 H 4.092758 5.171510 3.851615 3.481122 4.289044 10 H 2.813466 3.851615 2.238787 2.800356 3.859597 11 C 3.526360 4.273419 3.294632 3.478959 4.220449 12 H 3.993035 4.793150 3.963500 3.570415 4.148396 13 H 4.052333 4.859925 3.546798 4.135319 5.012358 14 C 2.903922 3.375489 2.807216 3.186490 3.829713 15 H 2.968623 3.249988 2.631713 3.659913 4.375401 16 H 2.891083 3.155444 3.173698 3.008825 3.353722 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.127576 2.478816 1.079907 0.000000 10 H 2.134366 3.097221 1.081184 1.804725 0.000000 11 C 3.186394 3.829500 2.903823 3.375263 2.807286 12 H 3.008812 3.353537 2.891258 3.155572 3.174040 13 H 3.659760 4.375069 2.968432 3.249546 2.631822 14 C 3.478868 4.220374 3.526117 4.273112 3.294361 15 H 4.135178 5.012256 4.051925 4.859415 3.546293 16 H 3.570398 4.148475 3.992891 4.793019 3.963254 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803989 0.000000 14 C 1.327974 2.124301 2.126209 0.000000 15 H 2.126208 3.099738 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853498 2.7129190 1.9003279 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4099895771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.741175767665E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=1.52D-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=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-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 0.001656023 -0.000020189 0.000538602 2 1 0.000169655 0.000000826 0.000063108 3 1 0.000149626 -0.000003958 0.000055233 4 6 0.001007171 -0.000005818 0.000160334 5 1 0.000057724 0.000001888 -0.000001633 6 6 0.001007381 0.000008429 0.000160470 7 1 0.000057765 -0.000001738 -0.000001614 8 6 0.001656428 0.000024483 0.000538815 9 1 0.000169727 -0.000000392 0.000063139 10 1 0.000149642 0.000004349 0.000055247 11 6 -0.002605201 0.000001270 -0.000703662 12 1 -0.000173235 -0.000002292 -0.000032569 13 1 -0.000261954 -0.000001849 -0.000079669 14 6 -0.002605470 -0.000008024 -0.000703582 15 1 -0.000262003 0.000001196 -0.000079663 16 1 -0.000173280 0.000001820 -0.000032556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605470 RMS 0.000692962 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261337 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74800 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702994 -1.506024 0.646286 2 1 0 0.719274 -2.585032 0.605086 3 1 0 0.155052 -1.119526 1.494371 4 6 0 1.302325 -0.732367 -0.263169 5 1 0 1.845732 -1.182014 -1.099869 6 6 0 1.300406 0.735668 -0.263056 7 1 0 1.842617 1.186862 -1.099699 8 6 0 0.699076 1.507615 0.646532 9 1 0 0.712533 2.586668 0.605497 10 1 0 0.152164 1.119554 1.494569 11 6 0 -1.910808 0.661617 -0.400075 12 1 0 -1.529317 1.256593 -1.219019 13 1 0 -2.287817 1.259484 0.417693 14 6 0 -1.909169 -0.666275 -0.399932 15 1 0 -2.284702 -1.264895 0.417963 16 1 0 -1.526211 -1.260483 -1.218749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804684 0.000000 4 C 1.335983 2.127483 2.134262 0.000000 5 H 2.111845 2.478758 3.097158 1.094323 0.000000 6 C 2.491783 3.481154 2.800380 1.468036 2.162207 7 H 3.405707 4.288983 3.859599 2.162207 2.368878 8 C 3.013642 4.092907 2.813656 2.491783 3.405707 9 H 4.092907 5.171705 3.851851 3.481153 4.288983 10 H 2.813656 3.851851 2.239082 2.800379 3.859598 11 C 3.553238 4.297489 3.321019 3.505161 4.242674 12 H 4.011812 4.810572 3.980644 3.589959 4.165569 13 H 4.079858 4.884467 3.575826 4.161749 5.034892 14 C 2.936520 3.405936 2.838103 3.215084 3.854242 15 H 3.006094 3.286586 2.670615 3.689754 4.401269 16 H 2.916849 3.181668 3.194924 3.031939 3.374951 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111846 0.000000 9 H 2.127483 2.478758 1.079917 0.000000 10 H 2.134262 3.097158 1.081143 1.804684 0.000000 11 C 3.214988 3.854031 2.936424 3.405717 2.838174 12 H 3.031924 3.374765 2.917023 3.181800 3.195264 13 H 3.689600 4.400936 3.005905 3.286151 2.670720 14 C 3.505074 4.242604 3.553002 4.297191 3.320755 15 H 4.161614 5.034796 4.079458 4.883966 3.575331 16 H 3.589948 4.165654 4.011676 4.810449 3.980404 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080891 1.803928 0.000000 14 C 1.327894 2.124291 2.126131 0.000000 15 H 2.126131 3.099712 2.524380 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823170 2.6637529 1.8766681 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1163859240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.737575713355E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=9.69D-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 0.001367579 0.000008067 0.000422227 2 1 0.000134997 0.000002318 0.000049432 3 1 0.000123902 0.000000840 0.000043095 4 6 0.000922296 -0.000002649 0.000145807 5 1 0.000058188 0.000000518 0.000002362 6 6 0.000922479 0.000005041 0.000145915 7 1 0.000058217 -0.000000368 0.000002376 8 6 0.001367998 -0.000004516 0.000422405 9 1 0.000135062 -0.000001973 0.000049457 10 1 0.000123930 -0.000000515 0.000043108 11 6 -0.002231496 0.000003153 -0.000571190 12 1 -0.000144917 -0.000002980 -0.000021223 13 1 -0.000230754 -0.000002447 -0.000070722 14 6 -0.002231725 -0.000008944 -0.000571118 15 1 -0.000230797 0.000001871 -0.000070717 16 1 -0.000144959 0.000002584 -0.000021214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231725 RMS 0.000589798 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393733 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00930 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715242 -1.505880 0.650004 2 1 0 0.733382 -2.584918 0.610190 3 1 0 0.167805 -1.119296 1.498338 4 6 0 1.310988 -0.732380 -0.261809 5 1 0 1.852624 -1.182028 -1.099669 6 6 0 1.309070 0.735703 -0.261696 7 1 0 1.849512 1.186894 -1.099497 8 6 0 0.711327 1.507503 0.650251 9 1 0 0.726647 2.586591 0.610603 10 1 0 0.164920 1.119359 1.498537 11 6 0 -1.931195 0.661556 -0.405124 12 1 0 -1.544100 1.256627 -1.221366 13 1 0 -2.313043 1.259396 0.410429 14 6 0 -1.929558 -0.666267 -0.404981 15 1 0 -2.309932 -1.264871 0.410700 16 1 0 -1.540997 -1.260557 -1.221095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081113 1.804642 0.000000 4 C 1.335896 2.127418 2.134172 0.000000 5 H 2.111841 2.478793 3.097127 1.094332 0.000000 6 C 2.491690 3.481109 2.800220 1.468084 2.162254 7 H 3.405636 4.288979 3.859457 2.162254 2.368925 8 C 3.013385 4.092676 2.813315 2.491690 3.405636 9 H 4.092676 5.171513 3.851490 3.481109 4.288979 10 H 2.813315 3.851490 2.238657 2.800219 3.859456 11 C 3.579763 4.320929 3.346700 3.532045 4.265968 12 H 4.029652 4.826902 3.996551 3.609490 4.183250 13 H 4.107877 4.909110 3.605042 4.189591 5.059025 14 C 2.968655 3.435556 2.868238 3.244381 3.879885 15 H 3.044180 3.323264 2.709857 3.721139 4.428877 16 H 2.941396 3.206296 3.214853 3.054999 3.396701 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.127418 2.478794 1.079925 0.000000 10 H 2.134172 3.097127 1.081113 1.804642 0.000000 11 C 3.244285 3.879675 2.968563 3.435343 2.868311 12 H 3.054981 3.396515 2.941571 3.206432 3.215193 13 H 3.720982 4.428543 3.043992 3.322834 2.709961 14 C 3.531963 4.265903 3.579534 4.320639 3.346443 15 H 4.189462 5.058935 4.107487 4.908618 3.604557 16 H 3.609486 4.183342 4.029523 4.826787 3.996318 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126060 3.099692 2.524269 1.080901 0.000000 16 H 2.124284 2.517186 3.099692 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803935 2.6155696 1.8531951 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8276343283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.734514533033E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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=1.37D-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=9.71D-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 0.001124907 0.000018518 0.000323724 2 1 0.000107863 0.000002651 0.000037842 3 1 0.000100707 0.000002731 0.000032302 4 6 0.000838207 -0.000000287 0.000133923 5 1 0.000058140 -0.000000148 0.000005544 6 6 0.000838364 0.000002461 0.000134007 7 1 0.000058161 0.000000298 0.000005554 8 6 0.001125300 -0.000015591 0.000323873 9 1 0.000107921 -0.000002374 0.000037863 10 1 0.000100737 -0.000002467 0.000032313 11 6 -0.001906970 0.000005215 -0.000459059 12 1 -0.000119679 -0.000003951 -0.000010277 13 1 -0.000203371 -0.000003337 -0.000064176 14 6 -0.001907157 -0.000010168 -0.000458992 15 1 -0.000203410 0.000002830 -0.000064171 16 1 -0.000119719 0.000003622 -0.000010270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907157 RMS 0.000501122 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828583 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27059 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727095 -1.505642 0.653303 2 1 0 0.746691 -2.584706 0.614722 3 1 0 0.179858 -1.118891 1.501664 4 6 0 1.320216 -0.732387 -0.260317 5 1 0 1.860643 -1.182088 -1.098932 6 6 0 1.318300 0.735734 -0.260203 7 1 0 1.857532 1.186975 -1.098759 8 6 0 0.723184 1.507296 0.653551 9 1 0 0.739963 2.586413 0.615138 10 1 0 0.176977 1.118985 1.501864 11 6 0 -1.951685 0.661499 -0.409874 12 1 0 -1.558128 1.256651 -1.222971 13 1 0 -2.339442 1.259308 0.402930 14 6 0 -1.950051 -0.666263 -0.409731 15 1 0 -2.336336 -1.264848 0.403203 16 1 0 -1.555029 -1.260620 -1.222699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804600 0.000000 4 C 1.335821 2.127372 2.134099 0.000000 5 H 2.111858 2.478877 3.097116 1.094334 0.000000 6 C 2.491542 3.481027 2.799975 1.468121 2.162323 7 H 3.405554 4.289005 3.859250 2.162324 2.369065 8 C 3.012941 4.092254 2.812714 2.491542 3.405554 9 H 4.092254 5.171124 3.850835 3.481027 4.289005 10 H 2.812713 3.850834 2.237878 2.799974 3.859250 11 C 3.605927 4.343833 3.371534 3.559581 4.290392 12 H 4.046346 4.842038 4.010914 3.628751 4.201289 13 H 4.136578 4.934117 3.634545 4.218985 5.084950 14 C 3.000284 3.464440 2.897380 3.274345 3.906720 15 H 3.083040 3.360331 2.749391 3.754217 4.458462 16 H 2.964373 3.229123 3.232967 3.077701 3.418816 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.127372 2.478878 1.079931 0.000000 10 H 2.134099 3.097116 1.081093 1.804600 0.000000 11 C 3.274250 3.906511 3.000195 3.464234 2.897454 12 H 3.077681 3.418629 2.964548 3.229263 3.233307 13 H 3.754058 4.458127 3.082854 3.359907 2.749493 14 C 3.559504 4.290331 3.605706 4.343551 3.371284 15 H 4.218862 5.084866 4.136197 4.933634 3.634070 16 H 3.628753 4.201388 4.046225 4.841932 4.010688 11 12 13 14 15 11 C 0.000000 12 H 1.081766 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099678 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099679 1.081767 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794147 2.5684538 1.8298878 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5436344575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\IRC_20steps.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) = 0.731914354923E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-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 0.000921247 0.000018712 0.000241116 2 1 0.000086463 0.000002330 0.000028125 3 1 0.000080248 0.000002913 0.000022905 4 6 0.000757519 0.000001411 0.000123697 5 1 0.000057529 -0.000000376 0.000008025 6 6 0.000757650 0.000000551 0.000123762 7 1 0.000057544 0.000000523 0.000008032 8 6 0.000921597 -0.000016309 0.000241246 9 1 0.000086511 -0.000002108 0.000028143 10 1 0.000080278 -0.000002701 0.000022916 11 6 -0.001626335 0.000007811 -0.000364550 12 1 -0.000097468 -0.000005401 0.000000796 13 1 -0.000179376 -0.000004730 -0.000060264 14 6 -0.001626487 -0.000012040 -0.000364489 15 1 -0.000179412 0.000004283 -0.000060261 16 1 -0.000097508 0.000005132 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626487 RMS 0.000425192 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003977969 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53188 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03967 -6.53188 2 -0.03941 -6.27059 3 -0.03910 -6.00930 4 -0.03874 -5.74800 5 -0.03832 -5.48671 6 -0.03782 -5.22541 7 -0.03724 -4.96412 8 -0.03657 -4.70282 9 -0.03578 -4.44153 10 -0.03487 -4.18023 11 -0.03382 -3.91893 12 -0.03261 -3.65763 13 -0.03122 -3.39632 14 -0.02965 -3.13501 15 -0.02788 -2.87369 16 -0.02590 -2.61238 17 -0.02368 -2.35107 18 -0.02125 -2.08977 19 -0.01858 -1.82847 20 -0.01570 -1.56719 21 -0.01264 -1.30593 22 -0.00946 -1.04470 23 -0.00628 -0.78349 24 -0.00332 -0.52231 25 -0.00099 -0.26115 26 0.00000 0.00000 27 -0.00131 0.26129 28 -0.00557 0.52255 29 -0.01249 0.78383 30 -0.02126 1.04509 31 -0.03114 1.30636 32 -0.04158 1.56762 33 -0.05222 1.82889 34 -0.06274 2.09017 35 -0.07290 2.35145 36 -0.08243 2.61274 37 -0.09109 2.87403 38 -0.09858 3.13531 39 -0.10461 3.39653 40 -0.10886 3.65747 41 -0.11120 3.91539 42 -0.11226 4.16575 43 -0.11300 4.42638 44 -0.11358 4.68765 45 -0.11401 4.94897 46 -0.11432 5.21029 47 -0.11452 5.47163 48 -0.11462 5.73298 -------------------------------------------------------------------------- Total number of points: 47 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727095 -1.505642 0.653303 2 1 0 0.746691 -2.584706 0.614722 3 1 0 0.179858 -1.118891 1.501664 4 6 0 1.320216 -0.732387 -0.260317 5 1 0 1.860643 -1.182088 -1.098932 6 6 0 1.318300 0.735734 -0.260203 7 1 0 1.857532 1.186975 -1.098759 8 6 0 0.723184 1.507296 0.653551 9 1 0 0.739963 2.586413 0.615138 10 1 0 0.176977 1.118985 1.501864 11 6 0 -1.951685 0.661499 -0.409874 12 1 0 -1.558128 1.256651 -1.222971 13 1 0 -2.339442 1.259308 0.402930 14 6 0 -1.950051 -0.666263 -0.409731 15 1 0 -2.336336 -1.264848 0.403203 16 1 0 -1.555029 -1.260620 -1.222699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804600 0.000000 4 C 1.335821 2.127372 2.134099 0.000000 5 H 2.111858 2.478877 3.097116 1.094334 0.000000 6 C 2.491542 3.481027 2.799975 1.468121 2.162323 7 H 3.405554 4.289005 3.859250 2.162324 2.369065 8 C 3.012941 4.092254 2.812714 2.491542 3.405554 9 H 4.092254 5.171124 3.850835 3.481027 4.289005 10 H 2.812713 3.850834 2.237878 2.799974 3.859250 11 C 3.605927 4.343833 3.371534 3.559581 4.290392 12 H 4.046346 4.842038 4.010914 3.628751 4.201289 13 H 4.136578 4.934117 3.634545 4.218985 5.084950 14 C 3.000284 3.464440 2.897380 3.274345 3.906720 15 H 3.083040 3.360331 2.749391 3.754217 4.458462 16 H 2.964373 3.229123 3.232967 3.077701 3.418816 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.127372 2.478878 1.079931 0.000000 10 H 2.134099 3.097116 1.081093 1.804600 0.000000 11 C 3.274250 3.906511 3.000195 3.464234 2.897454 12 H 3.077681 3.418629 2.964548 3.229263 3.233307 13 H 3.754058 4.458127 3.082854 3.359907 2.749493 14 C 3.559504 4.290331 3.605706 4.343551 3.371284 15 H 4.218862 5.084866 4.136197 4.933634 3.634070 16 H 3.628753 4.201388 4.046225 4.841932 4.010688 11 12 13 14 15 11 C 0.000000 12 H 1.081766 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099678 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099679 1.081767 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794147 2.5684538 1.8298878 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03473 -0.97921 -0.93886 -0.80770 -0.75158 Alpha occ. eigenvalues -- -0.67427 -0.61894 -0.58349 -0.54832 -0.52536 Alpha occ. eigenvalues -- -0.51905 -0.45425 -0.43845 -0.43686 -0.43668 Alpha occ. eigenvalues -- -0.38051 -0.34869 Alpha virt. eigenvalues -- 0.01347 0.04931 0.07682 0.16384 0.19180 Alpha virt. eigenvalues -- 0.20637 0.21539 0.21696 0.21781 0.21808 Alpha virt. eigenvalues -- 0.23192 0.23428 0.23577 0.23771 0.24453 Alpha virt. eigenvalues -- 0.24515 0.24717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.320588 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854036 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113066 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864383 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113071 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864383 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.320582 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847042 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.284429 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855818 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860636 0.000000 0.000000 0.000000 14 C 0.000000 4.284435 0.000000 0.000000 15 H 0.000000 0.000000 0.860636 0.000000 16 H 0.000000 0.000000 0.000000 0.855816 Mulliken charges: 1 1 C -0.320588 2 H 0.145964 3 H 0.152958 4 C -0.113066 5 H 0.135617 6 C -0.113071 7 H 0.135617 8 C -0.320582 9 H 0.145963 10 H 0.152958 11 C -0.284429 12 H 0.144182 13 H 0.139364 14 C -0.284435 15 H 0.139364 16 H 0.144184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021666 4 C 0.022551 6 C 0.022547 8 C -0.021661 11 C -0.000883 14 C -0.000887 APT charges: 1 1 C -0.320588 2 H 0.145964 3 H 0.152958 4 C -0.113066 5 H 0.135617 6 C -0.113071 7 H 0.135617 8 C -0.320582 9 H 0.145963 10 H 0.152958 11 C -0.284429 12 H 0.144182 13 H 0.139364 14 C -0.284435 15 H 0.139364 16 H 0.144184 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021666 4 C 0.022551 6 C 0.022547 8 C -0.021661 11 C -0.000883 14 C -0.000887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0661 Y= 0.0001 Z= -0.0486 Tot= 0.0820 N-N= 1.365436344575D+02 E-N=-2.311142270963D+02 KE=-2.087275170646D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 16.291 -0.046 52.980 -14.551 -0.020 30.145 This type of calculation cannot be archived. CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:13:29 2016.