Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11636. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=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=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45649 0.6913 -0.25371 H -1.29297 1.24391 -1.17099 H -1.98376 1.24705 0.51151 C -1.45658 -0.69044 -0.25427 H -1.98442 -1.24676 0.51014 H -1.29297 -1.24229 -1.17203 C 0.37903 -1.41038 0.50983 H 0.06357 -1.04023 1.48036 H 0.26518 -2.4808 0.40115 C 0.38026 1.41038 0.50947 H 0.26707 2.48081 0.40021 H 0.06446 1.04094 1.48013 C 1.25999 -0.70608 -0.28494 C 1.26056 0.70507 -0.28513 H 1.84611 -1.2237 -1.04383 H 1.84709 1.22199 -1.04419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456493 0.691297 -0.253709 2 1 0 -1.292971 1.243906 -1.170994 3 1 0 -1.983757 1.247053 0.511511 4 6 0 -1.456578 -0.690442 -0.254269 5 1 0 -1.984418 -1.246763 0.510137 6 1 0 -1.292970 -1.242289 -1.172028 7 6 0 0.379028 -1.410378 0.509829 8 1 0 0.063573 -1.040234 1.480364 9 1 0 0.265181 -2.480800 0.401149 10 6 0 0.380262 1.410381 0.509470 11 1 0 0.267072 2.480810 0.400212 12 1 0 0.064462 1.040940 1.480131 13 6 0 1.259989 -0.706078 -0.284938 14 6 0 1.260563 0.705069 -0.285127 15 1 0 1.846107 -1.223697 -1.043829 16 1 0 1.847093 1.221986 -1.044187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083295 0.000000 3 H 1.082790 1.818796 0.000000 4 C 1.381739 2.146824 2.149005 0.000000 5 H 2.149010 3.083461 2.493816 1.082786 0.000000 6 H 2.146813 2.486195 3.083555 1.083321 1.818736 7 C 2.892951 3.558928 3.555938 2.114617 2.369103 8 H 2.883715 3.753293 3.218993 2.332845 2.275579 9 H 3.668133 4.332771 4.355088 2.568931 2.568155 10 C 2.114992 2.377264 2.369655 2.893222 3.556983 11 H 2.569172 2.536209 2.569197 3.668263 4.356156 12 H 2.332757 2.985345 2.275062 2.884335 3.220618 13 C 3.054981 3.332437 3.869230 2.716785 3.383883 14 C 2.717273 2.756019 3.384375 3.054711 3.869366 15 H 3.898546 3.994877 4.815760 3.437367 4.133795 16 H 3.438047 3.142700 4.134760 3.898153 4.815716 6 7 8 9 10 6 H 0.000000 7 C 2.377493 0.000000 8 H 2.986004 1.085567 0.000000 9 H 2.537051 1.081931 1.811237 0.000000 10 C 3.558623 2.820759 2.654890 3.894389 0.000000 11 H 4.332105 3.894341 3.688616 4.961610 1.081928 12 H 3.753625 2.655070 2.081174 3.688786 1.085541 13 C 2.755368 1.379777 2.158556 2.147090 2.425779 14 C 3.331565 2.425732 2.756053 3.407568 1.379775 15 H 3.141749 2.145000 3.095583 2.483465 3.391136 16 H 3.993619 3.391094 3.830397 4.278091 2.144979 11 12 13 14 15 11 H 0.000000 12 H 1.811215 0.000000 13 C 3.407575 2.756234 0.000000 14 C 2.147084 2.158611 1.411147 0.000000 15 H 4.278081 3.830563 1.089669 2.153748 0.000000 16 H 2.483424 3.095599 2.153737 1.089676 2.445683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3988807 3.8659797 2.4553923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0443983549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860211410 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-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 -- -1.05762 -0.95268 -0.92622 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61925 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280378 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856137 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862557 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856155 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.268464 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865343 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850793 13 C 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153902 0.000000 0.000000 0.000000 14 C 0.000000 4.153886 0.000000 0.000000 15 H 0.000000 0.000000 0.862500 0.000000 16 H 0.000000 0.000000 0.000000 0.862503 Mulliken charges: 1 1 C -0.280378 2 H 0.143863 3 H 0.137443 4 C -0.280276 5 H 0.137451 6 H 0.143845 7 C -0.268417 8 H 0.149207 9 H 0.134654 10 C -0.268464 11 H 0.134657 12 H 0.149207 13 C -0.153902 14 C -0.153886 15 H 0.137500 16 H 0.137497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000928 4 C 0.001020 7 C 0.015444 10 C 0.015400 13 C -0.016402 14 C -0.016389 APT charges: 1 1 C -0.280378 2 H 0.143863 3 H 0.137443 4 C -0.280276 5 H 0.137451 6 H 0.143845 7 C -0.268417 8 H 0.149207 9 H 0.134654 10 C -0.268464 11 H 0.134657 12 H 0.149207 13 C -0.153902 14 C -0.153886 15 H 0.137500 16 H 0.137497 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000928 4 C 0.001020 7 C 0.015444 10 C 0.015400 13 C -0.016402 14 C -0.016389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0002 Z= 0.1478 Tot= 0.5516 N-N= 1.440443983549D+02 E-N=-2.461389715204D+02 KE=-2.102698644004D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.003 60.154 -7.646 0.006 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000321 -0.000008848 -0.000001370 2 1 0.000007600 0.000013857 -0.000007867 3 1 0.000006831 0.000007857 -0.000000768 4 6 -0.000026168 -0.000000685 -0.000004462 5 1 0.000004362 -0.000008497 0.000011458 6 1 0.000009979 -0.000008762 -0.000002910 7 6 0.000032422 0.000012185 0.000001746 8 1 -0.000003041 0.000003829 -0.000010211 9 1 -0.000011845 0.000004090 -0.000003987 10 6 0.000029392 -0.000016328 -0.000012498 11 1 -0.000005029 -0.000002686 0.000001044 12 1 0.000002750 -0.000011516 -0.000004893 13 6 -0.000013500 0.000027873 0.000018816 14 6 -0.000025381 -0.000011919 0.000020964 15 1 -0.000003276 0.000002329 -0.000002127 16 1 -0.000005418 -0.000002777 -0.000002934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032422 RMS 0.000012253 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 0.2613 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466904 0.698602 -0.242968 2 1 0 -1.329607 1.241250 -1.171001 3 1 0 -2.020562 1.244401 0.511416 4 6 0 -1.466991 -0.697737 -0.243519 5 1 0 -2.021259 -1.244070 0.510028 6 1 0 -1.329574 -1.239616 -1.172016 7 6 0 0.335162 -1.405498 0.509552 8 1 0 0.050304 -1.044122 1.493610 9 1 0 0.233399 -2.477598 0.401950 10 6 0 0.336397 1.405535 0.509204 11 1 0 0.235277 2.477631 0.401011 12 1 0 0.051208 1.044846 1.493386 13 6 0 1.235038 -0.700224 -0.282932 14 6 0 1.235606 0.699235 -0.283119 15 1 0 1.824759 -1.226338 -1.032891 16 1 0 1.825746 1.224648 -1.033248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083772 0.000000 3 H 1.083295 1.818778 0.000000 4 C 1.396340 2.153780 2.155984 0.000000 5 H 2.155989 3.079132 2.488471 1.083294 0.000000 6 H 2.153759 2.480866 3.079244 1.083800 1.818714 7 C 2.870708 3.549787 3.545617 2.077449 2.361944 8 H 2.890452 3.771900 3.238909 2.332334 2.301909 9 H 3.659945 4.329779 4.352654 2.544770 2.572305 10 C 2.077839 2.371845 2.362462 2.870985 3.546682 11 H 2.545009 2.539433 2.573297 3.660068 4.353722 12 H 2.332268 3.007354 2.301373 2.891083 3.240563 13 C 3.042828 3.336974 3.874466 2.702318 3.395295 14 C 2.702808 2.768110 3.395751 3.042553 3.874621 15 H 3.894152 4.007255 4.824513 3.426097 4.144004 16 H 3.426779 3.158403 4.144932 3.893758 4.824492 6 7 8 9 10 6 H 0.000000 7 C 2.372031 0.000000 8 H 3.007963 1.086327 0.000000 9 H 2.540246 1.082281 1.811104 0.000000 10 C 3.549477 2.811034 2.655509 3.885979 0.000000 11 H 4.329099 3.885929 3.691982 4.955229 1.082275 12 H 3.772226 2.655700 2.088968 3.692158 1.086299 13 C 2.767427 1.391122 2.162860 2.152070 2.422655 14 C 3.336081 2.422608 2.756992 3.400884 1.391119 15 H 3.157428 2.151773 3.092750 2.481300 3.394117 16 H 4.005983 3.394075 3.832040 4.278082 2.151752 11 12 13 14 15 11 H 0.000000 12 H 1.811087 0.000000 13 C 3.400891 2.757178 0.000000 14 C 2.152064 2.162918 1.399459 0.000000 15 H 4.278073 3.832210 1.089497 2.148742 0.000000 16 H 2.481261 3.092765 2.148730 1.089503 2.450985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4146868 3.9044341 2.4734089 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1618694643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.050548 0.000021 0.008198 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) = 0.111554687103 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014000946 0.008144133 0.005652257 2 1 -0.000851831 -0.000307520 -0.000231339 3 1 -0.000790362 -0.000314931 -0.000482811 4 6 0.013971481 -0.008163913 0.005656648 5 1 -0.000794999 0.000316169 -0.000472047 6 1 -0.000846771 0.000311946 -0.000225304 7 6 -0.015780644 0.003687538 -0.003217435 8 1 0.001145859 -0.000420066 0.000467782 9 1 -0.000268721 0.000208654 -0.000177511 10 6 -0.015783000 -0.003680188 -0.003222506 11 1 -0.000262786 -0.000207168 -0.000172706 12 1 0.001152983 0.000411972 0.000473572 13 6 0.002125362 0.005723266 -0.002592149 14 6 0.002107916 -0.005709368 -0.002587754 15 1 0.000438276 -0.000178952 0.000566017 16 1 0.000436290 0.000178427 0.000565288 ------------------------------------------------------------------- Cartesian Forces: Max 0.015783000 RMS 0.005062828 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 = 0.000020145 at pt 45 Maximum DWI gradient std dev = 0.028389753 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451452 0.707262 -0.236711 2 1 0 -1.340971 1.237981 -1.175464 3 1 0 -2.032355 1.241144 0.506004 4 6 0 -1.451577 -0.706415 -0.237245 5 1 0 -2.033088 -1.240760 0.504679 6 1 0 -1.340899 -1.236352 -1.176435 7 6 0 0.317886 -1.401459 0.505749 8 1 0 0.065046 -1.049140 1.502162 9 1 0 0.230382 -2.475309 0.399746 10 6 0 0.319115 1.401502 0.505407 11 1 0 0.232305 2.475350 0.398877 12 1 0 0.066031 1.049792 1.501957 13 6 0 1.237314 -0.694036 -0.285722 14 6 0 1.237867 0.693059 -0.285912 15 1 0 1.831115 -1.229096 -1.025567 16 1 0 1.832080 1.227412 -1.025945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084031 0.000000 3 H 1.083561 1.818063 0.000000 4 C 1.413677 2.161750 2.163957 0.000000 5 H 2.163967 3.073445 2.481905 1.083574 0.000000 6 H 2.161698 2.474332 3.073548 1.084047 1.818045 7 C 2.851054 3.541881 3.536521 2.041109 2.356460 8 H 2.899723 3.791765 3.261414 2.333054 2.331062 9 H 3.655462 4.328851 4.352389 2.522643 2.580390 10 C 2.041474 2.368110 2.356931 2.851350 3.537571 11 H 2.522923 2.546532 2.581361 3.655644 4.353467 12 H 2.333034 3.030454 2.330614 2.900383 3.263049 13 C 3.032409 3.342436 3.881042 2.689356 3.408691 14 C 2.689807 2.781842 3.409088 3.032162 3.881216 15 H 3.891918 4.021326 4.834687 3.416242 4.156183 16 H 3.416874 3.176589 4.157032 3.891546 4.834688 6 7 8 9 10 6 H 0.000000 7 C 2.368242 0.000000 8 H 3.030941 1.086690 0.000000 9 H 2.547211 1.082612 1.810142 0.000000 10 C 3.541540 2.802961 2.657766 3.879266 0.000000 11 H 4.328198 3.879225 3.696923 4.950659 1.082605 12 H 3.792056 2.657911 2.098932 3.697055 1.086676 13 C 2.781125 1.404358 2.167220 2.157942 2.420796 14 C 3.341510 2.420763 2.758256 3.394659 1.404344 15 H 3.175608 2.159745 3.088818 2.479297 3.398540 16 H 4.020021 3.398503 3.833591 4.278805 2.159724 11 12 13 14 15 11 H 0.000000 12 H 1.810152 0.000000 13 C 3.394661 2.758376 0.000000 14 C 2.157927 2.167241 1.387095 0.000000 15 H 4.278803 3.833697 1.089156 2.143295 0.000000 16 H 2.479263 3.088813 2.143277 1.089160 2.456508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4257766 3.9382527 2.4885001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2390721116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000204 0.000000 0.000164 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) = 0.107302911892 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-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=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029487477 0.016242552 0.012059969 2 1 -0.001759881 -0.000636647 -0.000543405 3 1 -0.001754085 -0.000641506 -0.000958607 4 6 0.029459616 -0.016263570 0.012082231 5 1 -0.001759225 0.000646584 -0.000958207 6 1 -0.001755372 0.000634314 -0.000539830 7 6 -0.032882817 0.007873254 -0.007428835 8 1 0.002349693 -0.000868550 0.001117237 9 1 -0.000494279 0.000407839 -0.000361427 10 6 -0.032889169 -0.007855331 -0.007409436 11 1 -0.000494760 -0.000407951 -0.000358510 12 1 0.002354676 0.000865240 0.001117907 13 6 0.004036285 0.010448171 -0.005160924 14 6 0.004021415 -0.010444806 -0.005162037 15 1 0.001040533 -0.000451764 0.001252398 16 1 0.001039893 0.000452170 0.001251475 ------------------------------------------------------------------- Cartesian Forces: Max 0.032889169 RMS 0.010504122 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 = 0.000013457 at pt 17 Maximum DWI gradient std dev = 0.010506262 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.52251 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435845 0.715778 -0.230289 2 1 0 -1.351852 1.234129 -1.179279 3 1 0 -2.043725 1.237288 0.500356 4 6 0 -1.435983 -0.714941 -0.230812 5 1 0 -2.044489 -1.236874 0.499030 6 1 0 -1.351751 -1.232513 -1.180227 7 6 0 0.300513 -1.397354 0.501717 8 1 0 0.079533 -1.054453 1.509690 9 1 0 0.227334 -2.472959 0.397507 10 6 0 0.301738 1.397407 0.501385 11 1 0 0.229251 2.472999 0.396652 12 1 0 0.080546 1.055086 1.509493 13 6 0 1.239418 -0.688678 -0.288448 14 6 0 1.239963 0.687702 -0.288638 15 1 0 1.838044 -1.232157 -1.017545 16 1 0 1.839007 1.230474 -1.017926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084585 0.000000 3 H 1.084127 1.816554 0.000000 4 C 1.430719 2.169226 2.171441 0.000000 5 H 2.171452 3.066321 2.474163 1.084142 0.000000 6 H 2.169168 2.466642 3.066447 1.084603 1.816537 7 C 2.831271 3.532812 3.526583 2.004421 2.350489 8 H 2.908197 3.810121 3.283147 2.332682 2.359276 9 H 3.650798 4.326960 4.351346 2.500406 2.588318 10 C 2.004783 2.363397 2.350922 2.831571 3.527637 11 H 2.500685 2.553084 2.589238 3.650983 4.352417 12 H 2.332683 3.051771 2.358830 2.908868 3.284797 13 C 3.022070 3.347453 3.887233 2.676150 3.421211 14 C 2.676591 2.794517 3.421573 3.021827 3.887422 15 H 3.890060 4.035364 4.844617 3.406716 4.168224 16 H 3.407336 3.194937 4.169032 3.889697 4.844637 6 7 8 9 10 6 H 0.000000 7 C 2.363490 0.000000 8 H 3.052202 1.087393 0.000000 9 H 2.553715 1.083116 1.808578 0.000000 10 C 3.532466 2.794761 2.660389 3.872474 0.000000 11 H 4.326307 3.872434 3.701916 4.945958 1.083108 12 H 3.810403 2.660537 2.109539 3.702048 1.087378 13 C 2.793775 1.417083 2.170812 2.162986 2.419675 14 C 3.346512 2.419646 2.759653 3.389099 1.417069 15 H 3.193941 2.167821 3.083968 2.477166 3.403232 16 H 4.034053 3.403198 3.834773 4.279761 2.167803 11 12 13 14 15 11 H 0.000000 12 H 1.808592 0.000000 13 C 3.389100 2.759762 0.000000 14 C 2.162971 2.170828 1.376381 0.000000 15 H 4.279760 3.834866 1.088717 2.138894 0.000000 16 H 2.477138 3.083957 2.138876 1.088722 2.462631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4370357 3.9731023 2.5034011 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3255898429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.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) = 0.100385928926 A.U. after 14 cycles NFock= 13 Conv=0.56D-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=9.24D-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=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041962292 0.021922491 0.017424199 2 1 -0.002318350 -0.000965266 -0.000667637 3 1 -0.002365224 -0.000973429 -0.001336008 4 6 0.041930326 -0.021949195 0.017452824 5 1 -0.002371895 0.000980092 -0.001337249 6 1 -0.002311798 0.000962168 -0.000662852 7 6 -0.046252721 0.011443052 -0.011353041 8 1 0.003169151 -0.001233839 0.001418918 9 1 -0.000734385 0.000573591 -0.000533087 10 6 -0.046262998 -0.011418098 -0.011326286 11 1 -0.000736345 -0.000573653 -0.000530853 12 1 0.003174745 0.001230635 0.001420357 13 6 0.004982252 0.012409277 -0.006880523 14 6 0.004965892 -0.012408093 -0.006880603 15 1 0.001584652 -0.000714270 0.001896211 16 1 0.001584406 0.000714537 0.001895629 ------------------------------------------------------------------- Cartesian Forces: Max 0.046262998 RMS 0.014728539 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 = 0.000021080 at pt 28 Maximum DWI gradient std dev = 0.006505750 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.78376 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419885 0.723843 -0.223615 2 1 0 -1.361783 1.229750 -1.182239 3 1 0 -2.054144 1.232891 0.494632 4 6 0 -1.420035 -0.723016 -0.224128 5 1 0 -2.054938 -1.232449 0.493300 6 1 0 -1.361653 -1.228146 -1.183166 7 6 0 0.283046 -1.392973 0.497234 8 1 0 0.093284 -1.059872 1.515957 9 1 0 0.223808 -2.470391 0.395001 10 6 0 0.284267 1.393036 0.496911 11 1 0 0.225715 2.470431 0.394154 12 1 0 0.094320 1.060492 1.515766 13 6 0 1.241165 -0.684329 -0.290974 14 6 0 1.241705 0.683354 -0.291163 15 1 0 1.845426 -1.235553 -1.008766 16 1 0 1.846388 1.233871 -1.009149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085485 0.000000 3 H 1.085032 1.814185 0.000000 4 C 1.446859 2.175928 2.178137 0.000000 5 H 2.178150 3.057829 2.465341 1.085047 0.000000 6 H 2.175865 2.457896 3.057982 1.085504 1.814166 7 C 2.810785 3.522041 3.515342 1.967153 2.343492 8 H 2.915035 3.826205 3.303227 2.330558 2.385470 9 H 3.645208 4.323520 4.348941 2.477672 2.595158 10 C 1.967514 2.357051 2.343889 2.811088 3.516399 11 H 2.477944 2.558213 2.596027 3.645390 4.350003 12 H 2.330579 3.070524 2.385023 2.915717 3.304894 13 C 3.011424 3.351625 3.892553 2.662321 3.432174 14 C 2.662755 2.805480 3.432504 3.011184 3.892754 15 H 3.888180 4.048950 4.853871 3.397290 4.179599 16 H 3.397901 3.212840 4.180371 3.887824 4.853908 6 7 8 9 10 6 H 0.000000 7 C 2.357106 0.000000 8 H 3.070899 1.088469 0.000000 9 H 2.558802 1.083877 1.806417 0.000000 10 C 3.521691 2.786009 2.663021 3.865243 0.000000 11 H 4.322863 3.865204 3.706618 4.940822 1.083867 12 H 3.826481 2.663178 2.120364 3.706753 1.088453 13 C 2.804712 1.428790 2.173399 2.166932 2.419062 14 C 3.350668 2.419035 2.761049 3.384234 1.428775 15 H 3.211826 2.175740 3.078164 2.474880 3.407896 16 H 4.047633 3.407864 3.835465 4.280883 2.175724 11 12 13 14 15 11 H 0.000000 12 H 1.806435 0.000000 13 C 3.384235 2.761153 0.000000 14 C 2.166919 2.173412 1.367682 0.000000 15 H 4.280883 3.835551 1.088211 2.135798 0.000000 16 H 2.474857 3.078148 2.135781 1.088216 2.469424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4497125 4.0103679 2.5187630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4332737210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.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) = 0.916140171576E-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=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-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=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.10D-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 0.050521498 0.024454665 0.021310034 2 1 -0.002454083 -0.001254235 -0.000580105 3 1 -0.002523336 -0.001265951 -0.001558868 4 6 0.050484608 -0.024484082 0.021343021 5 1 -0.002530583 0.001273650 -0.001560757 6 1 -0.002446208 0.001250330 -0.000574768 7 6 -0.054792512 0.014264658 -0.014772648 8 1 0.003501146 -0.001456846 0.001368286 9 1 -0.001004677 0.000721770 -0.000701745 10 6 -0.054808320 -0.014236714 -0.014741816 11 1 -0.001007495 -0.000721857 -0.000699872 12 1 0.003507349 0.001453837 0.001369927 13 6 0.004809383 0.011845899 -0.007527570 14 6 0.004793284 -0.011845338 -0.007526930 15 1 0.001974942 -0.000926775 0.002427073 16 1 0.001975004 0.000926991 0.002426739 ------------------------------------------------------------------- Cartesian Forces: Max 0.054808320 RMS 0.017434864 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 = 0.000018825 at pt 45 Maximum DWI gradient std dev = 0.004531555 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.04500 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403593 0.731382 -0.216694 2 1 0 -1.370485 1.224893 -1.184249 3 1 0 -2.063294 1.228009 0.488981 4 6 0 -1.403754 -0.730564 -0.217197 5 1 0 -2.064115 -1.227538 0.487642 6 1 0 -1.370325 -1.223305 -1.185156 7 6 0 0.265539 -1.388309 0.492277 8 1 0 0.105992 -1.065279 1.520843 9 1 0 0.219653 -2.467584 0.392159 10 6 0 0.266754 1.388380 0.491964 11 1 0 0.221549 2.467624 0.391318 12 1 0 0.107051 1.065889 1.520659 13 6 0 1.242525 -0.680908 -0.293277 14 6 0 1.243060 0.679933 -0.293466 15 1 0 1.853127 -1.239249 -0.999241 16 1 0 1.854090 1.237568 -0.999625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086652 0.000000 3 H 1.086196 1.810992 0.000000 4 C 1.461945 2.181767 2.183961 0.000000 5 H 2.183974 3.048075 2.455547 1.086212 0.000000 6 H 2.181702 2.448198 3.048258 1.086672 1.810971 7 C 2.789575 3.509436 3.502655 1.929384 2.335200 8 H 2.919909 3.839583 3.321100 2.326403 2.408982 9 H 3.638545 4.318332 4.344955 2.454385 2.600467 10 C 1.929741 2.348823 2.335562 2.789880 3.503711 11 H 2.454649 2.561516 2.601287 3.638723 4.346005 12 H 2.326443 3.086247 2.408535 2.920602 3.322784 13 C 3.000395 3.354658 3.896708 2.647839 3.441295 14 C 2.648266 2.814444 3.441597 3.000158 3.896920 15 H 3.886128 4.061760 4.862152 3.387865 4.189958 16 H 3.388466 3.229881 4.190696 3.885780 4.862205 6 7 8 9 10 6 H 0.000000 7 C 2.348841 0.000000 8 H 3.086570 1.089841 0.000000 9 H 2.562066 1.084880 1.803693 0.000000 10 C 3.509081 2.776690 2.665498 3.857543 0.000000 11 H 4.317671 3.857505 3.710873 4.935209 1.084869 12 H 3.839854 2.665666 2.131168 3.711014 1.089825 13 C 2.813650 1.439449 2.174967 2.169862 2.418819 14 C 3.353685 2.418794 2.762319 3.379986 1.439435 15 H 3.228848 2.183410 3.071412 2.472456 3.412434 16 H 4.060439 3.412403 3.835585 4.282125 2.183396 11 12 13 14 15 11 H 0.000000 12 H 1.803713 0.000000 13 C 3.379987 2.762420 0.000000 14 C 2.169851 2.174978 1.360841 0.000000 15 H 4.282126 3.835666 1.087642 2.133907 0.000000 16 H 2.472438 3.071392 2.133890 1.087646 2.476817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4641753 4.0503632 2.5347458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5658872499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817383723662E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-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=5.70D-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 0.055856586 0.024706671 0.023932628 2 1 -0.002281018 -0.001479925 -0.000368802 3 1 -0.002353503 -0.001493557 -0.001638119 4 6 0.055814671 -0.024736403 0.023968142 5 1 -0.002360658 0.001501863 -0.001640162 6 1 -0.002272646 0.001475273 -0.000363300 7 6 -0.059505012 0.016358753 -0.017615548 8 1 0.003462376 -0.001556094 0.001104818 9 1 -0.001284355 0.000846043 -0.000863676 10 6 -0.059527190 -0.016330892 -0.017583235 11 1 -0.001287738 -0.000846128 -0.000862013 12 1 0.003468843 0.001553352 0.001106446 13 6 0.003922987 0.010030801 -0.007433266 14 6 0.003908129 -0.010029989 -0.007432255 15 1 0.002219136 -0.001084897 0.002844231 16 1 0.002219391 0.001085128 0.002844111 ------------------------------------------------------------------- Cartesian Forces: Max 0.059527190 RMS 0.018977599 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 = 0.000014005 at pt 45 Maximum DWI gradient std dev = 0.003304954 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30623 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387017 0.738363 -0.209542 2 1 0 -1.377768 1.219623 -1.185295 3 1 0 -2.070979 1.222714 0.483548 4 6 0 -1.387191 -0.737553 -0.210034 5 1 0 -2.071824 -1.222214 0.482202 6 1 0 -1.377579 -1.218051 -1.186182 7 6 0 0.248045 -1.383389 0.486854 8 1 0 0.117441 -1.070584 1.524325 9 1 0 0.214785 -2.464546 0.388933 10 6 0 0.249252 1.383468 0.486551 11 1 0 0.216669 2.464585 0.388098 12 1 0 0.118523 1.071185 1.524146 13 6 0 1.243495 -0.678278 -0.295357 14 6 0 1.244026 0.677303 -0.295547 15 1 0 1.861042 -1.243203 -0.988973 16 1 0 1.862006 1.241523 -0.989357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088021 0.000000 3 H 1.087554 1.807093 0.000000 4 C 1.475916 2.186724 2.188896 0.000000 5 H 2.188911 3.037240 2.444928 1.087570 0.000000 6 H 2.186657 2.437675 3.037455 1.088042 1.807069 7 C 2.767711 3.494999 3.488503 1.891231 2.325466 8 H 2.922666 3.850031 3.336407 2.320093 2.429382 9 H 3.630780 4.311324 4.339303 2.430554 2.603972 10 C 1.891582 2.338612 2.325794 2.768015 3.489554 11 H 2.430808 2.562757 2.604743 3.630953 4.340339 12 H 2.320150 3.098708 2.428935 2.923370 3.338106 13 C 2.988950 3.356342 3.899512 2.632737 3.448450 14 C 2.633156 2.821270 3.448726 2.988717 3.899733 15 H 3.883813 4.073566 4.869276 3.378379 4.199075 16 H 3.378969 3.245767 4.199782 3.883474 4.869343 6 7 8 9 10 6 H 0.000000 7 C 2.338597 0.000000 8 H 3.098980 1.091444 0.000000 9 H 2.563271 1.086091 1.800478 0.000000 10 C 3.494641 2.766857 2.667718 3.849406 0.000000 11 H 4.310660 3.849369 3.714604 4.929132 1.086080 12 H 3.850299 2.667899 2.141770 3.714751 1.091428 13 C 2.820452 1.449123 2.175579 2.171924 2.418821 14 C 3.355355 2.418797 2.763374 3.376250 1.449110 15 H 3.244717 2.190771 3.063757 2.469912 3.416788 16 H 4.072242 3.416758 3.835093 4.283453 2.190760 11 12 13 14 15 11 H 0.000000 12 H 1.800501 0.000000 13 C 3.376251 2.763472 0.000000 14 C 2.171914 2.175588 1.355581 0.000000 15 H 4.283454 3.835171 1.087018 2.133048 0.000000 16 H 2.469898 3.063731 2.133032 1.087022 2.484726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4806057 4.0931868 2.5514168 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7251690601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.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) = 0.712952963034E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-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 0.058712202 0.023602169 0.025545804 2 1 -0.001924549 -0.001639017 -0.000111583 3 1 -0.001992159 -0.001650752 -0.001604099 4 6 0.058665309 -0.023630399 0.025582061 5 1 -0.001998856 0.001659320 -0.001605973 6 1 -0.001916358 0.001633785 -0.000106202 7 6 -0.061458480 0.017739598 -0.019828734 8 1 0.003187385 -0.001566474 0.000747352 9 1 -0.001547650 0.000937856 -0.001012479 10 6 -0.061487415 -0.017713957 -0.019797041 11 1 -0.001551404 -0.000937943 -0.001010951 12 1 0.003193762 0.001564025 0.000748805 13 6 0.002718269 0.007930631 -0.006938942 14 6 0.002704793 -0.007929143 -0.006937680 15 1 0.002347402 -0.001192309 0.003164799 16 1 0.002347749 0.001192609 0.003164865 ------------------------------------------------------------------- Cartesian Forces: Max 0.061487415 RMS 0.019695411 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 = 0.000010190 at pt 45 Maximum DWI gradient std dev = 0.002476365 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56747 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370214 0.744788 -0.202181 2 1 0 -1.383545 1.214003 -1.185424 3 1 0 -2.077114 1.217083 0.478456 4 6 0 -1.370403 -0.743986 -0.202663 5 1 0 -2.077982 -1.216555 0.477104 6 1 0 -1.383330 -1.212449 -1.186293 7 6 0 0.230612 -1.378260 0.480993 8 1 0 0.127516 -1.075735 1.526458 9 1 0 0.209174 -2.461306 0.385291 10 6 0 0.231810 1.378345 0.480698 11 1 0 0.211045 2.461345 0.384461 12 1 0 0.128619 1.076329 1.526284 13 6 0 1.244087 -0.676282 -0.297228 14 6 0 1.244615 0.675308 -0.297417 15 1 0 1.869096 -1.247375 -0.977950 16 1 0 1.870061 1.245696 -0.978334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089545 0.000000 3 H 1.089053 1.802649 0.000000 4 C 1.488774 2.190825 2.192979 0.000000 5 H 2.192995 3.025534 2.433639 1.089070 0.000000 6 H 2.190759 2.426452 3.025782 1.089566 1.802623 7 C 2.745305 3.478833 3.472954 1.852818 2.314254 8 H 2.923302 3.857527 3.348988 2.311639 2.446466 9 H 3.621965 4.302534 4.332014 2.406230 2.605556 10 C 1.853159 2.326444 2.314550 2.745607 3.473997 11 H 2.406471 2.561859 2.606280 3.622132 4.333033 12 H 2.311712 3.107886 2.446020 2.924016 3.350699 13 C 2.977087 3.356564 3.900884 2.617076 3.453640 14 C 2.617485 2.825947 3.453894 2.976859 3.901112 15 H 3.881193 4.084250 4.875166 3.368801 4.206846 16 H 3.369378 3.260344 4.207522 3.880864 4.875246 6 7 8 9 10 6 H 0.000000 7 C 2.326401 0.000000 8 H 3.108112 1.093227 0.000000 9 H 2.562341 1.087478 1.796868 0.000000 10 C 3.478470 2.756605 2.669645 3.840904 0.000000 11 H 4.301868 3.840868 3.717805 4.922652 1.087466 12 H 3.857793 2.669839 2.152065 3.717959 1.093212 13 C 2.825107 1.457921 2.175345 2.173290 2.418960 14 C 3.355565 2.418938 2.764160 3.372918 1.457909 15 H 3.259279 2.197789 3.055261 2.467265 3.420931 16 H 4.082925 3.420902 3.833991 4.284844 2.197780 11 12 13 14 15 11 H 0.000000 12 H 1.796893 0.000000 13 C 3.372919 2.764256 0.000000 14 C 2.173282 2.175350 1.351590 0.000000 15 H 4.284846 3.834064 1.086354 2.133029 0.000000 16 H 2.467255 3.055227 2.133014 1.086358 2.493071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4990420 4.1387958 2.5687761 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9112967947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000027 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) = 0.606644982856E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059579825 0.021734997 0.026314877 2 1 -0.001480540 -0.001736651 0.000140818 3 1 -0.001540632 -0.001740832 -0.001486897 4 6 0.059528088 -0.021760335 0.026350189 5 1 -0.001546704 0.001749411 -0.001488408 6 1 -0.001473047 0.001731070 0.000145889 7 6 -0.061344707 0.018424234 -0.021379973 8 1 0.002779197 -0.001519081 0.000372470 9 1 -0.001773528 0.000992042 -0.001143566 10 6 -0.061380518 -0.018402319 -0.021350650 11 1 -0.001777507 -0.000992165 -0.001142128 12 1 0.002785188 0.001516913 0.000373622 13 6 0.001441436 0.006016683 -0.006257746 14 6 0.001429043 -0.006014382 -0.006256244 15 1 0.002387022 -0.001254321 0.003403755 16 1 0.002387385 0.001254735 0.003403991 ------------------------------------------------------------------- Cartesian Forces: Max 0.061380518 RMS 0.019789166 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= -0.0038964224 Current lowest Hessian eigenvalue = 0.0003045257 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967485 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82872 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353243 0.750676 -0.194634 2 1 0 -1.387816 1.208078 -1.184726 3 1 0 -2.081706 1.211184 0.473802 4 6 0 -1.353446 -0.749881 -0.195106 5 1 0 -2.082594 -1.210627 0.472446 6 1 0 -1.387576 -1.206543 -1.185578 7 6 0 0.213282 -1.372978 0.474726 8 1 0 0.136184 -1.080723 1.527343 9 1 0 0.202825 -2.457912 0.381201 10 6 0 0.214468 1.373069 0.474438 11 1 0 0.204682 2.457950 0.380375 12 1 0 0.137306 1.081309 1.527173 13 6 0 1.244325 -0.674774 -0.298909 14 6 0 1.244849 0.673800 -0.299097 15 1 0 1.877249 -1.251735 -0.966132 16 1 0 1.878215 1.250057 -0.966514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091189 0.000000 3 H 1.090657 1.797834 0.000000 4 C 1.500557 2.194113 2.196264 0.000000 5 H 2.196283 3.013149 2.421811 1.090674 0.000000 6 H 2.194050 2.414622 3.013430 1.091210 1.797807 7 C 2.722489 3.461089 3.456134 1.814266 2.301609 8 H 2.921921 3.862189 3.358842 2.301149 2.460215 9 H 3.612197 4.292056 4.323184 2.381487 2.605222 10 C 1.814593 2.312436 2.301874 2.722786 3.457163 11 H 2.381711 2.558861 2.605902 3.612357 4.324183 12 H 2.301233 3.113914 2.459771 2.922644 3.360562 13 C 2.964817 3.355290 3.900820 2.600929 3.456952 14 C 2.601327 2.828553 3.457184 2.964594 3.901053 15 H 3.878264 4.093789 4.879826 3.359126 4.213259 16 H 3.359687 3.273581 4.213905 3.877945 4.879916 6 7 8 9 10 6 H 0.000000 7 C 2.312369 0.000000 8 H 3.114099 1.095153 0.000000 9 H 2.559315 1.089008 1.792967 0.000000 10 C 3.460722 2.746046 2.671297 3.832132 0.000000 11 H 4.291387 3.832099 3.720542 4.915862 1.088995 12 H 3.862454 2.671506 2.162032 3.720703 1.095138 13 C 2.827696 1.465963 2.174389 2.174132 2.419159 14 C 3.354281 2.419139 2.764665 3.369902 1.465952 15 H 3.272504 2.204440 3.045976 2.464521 3.424861 16 H 4.092464 3.424834 3.832301 4.286292 2.204434 11 12 13 14 15 11 H 0.000000 12 H 1.792993 0.000000 13 C 3.369902 2.764759 0.000000 14 C 2.174125 2.174391 1.348574 0.000000 15 H 4.286294 3.832370 1.085663 2.133671 0.000000 16 H 2.464514 3.045934 2.133656 1.085666 2.501792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5194216 4.1870681 2.5867781 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1234553968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.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) = 0.501410937144E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=9.24D-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 0.058726724 0.019428263 0.026323829 2 1 -0.001016867 -0.001780300 0.000358349 3 1 -0.001068168 -0.001770015 -0.001311969 4 6 0.058670440 -0.019449558 0.026356652 5 1 -0.001073576 0.001778418 -0.001312997 6 1 -0.001010434 0.001774622 0.000362969 7 6 -0.059537694 0.018424993 -0.022242907 8 1 0.002310252 -0.001438193 0.000025890 9 1 -0.001946435 0.001005469 -0.001253928 10 6 -0.059580231 -0.018407938 -0.022217430 11 1 -0.001950528 -0.001005662 -0.001252567 12 1 0.002315612 0.001436261 0.000026663 13 6 0.000227600 0.004445285 -0.005502192 14 6 0.000215882 -0.004442201 -0.005500460 15 1 0.002358560 -0.001275945 0.003569851 16 1 0.002358862 0.001276501 0.003570247 ------------------------------------------------------------------- Cartesian Forces: Max 0.059580231 RMS 0.019356252 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660676 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.08997 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336152 0.756050 -0.186922 2 1 0 -1.390637 1.201865 -1.183303 3 1 0 -2.084814 1.205059 0.469656 4 6 0 -1.336373 -0.755260 -0.187385 5 1 0 -2.085720 -1.204473 0.468298 6 1 0 -1.390376 -1.200349 -1.184139 7 6 0 0.196091 -1.367604 0.468082 8 1 0 0.143478 -1.085579 1.527102 9 1 0 0.195750 -2.454416 0.376614 10 6 0 0.197264 1.367699 0.467802 11 1 0 0.197592 2.454454 0.375794 12 1 0 0.144618 1.086159 1.526935 13 6 0 1.244229 -0.673630 -0.300420 14 6 0 1.244749 0.672657 -0.300608 15 1 0 1.885502 -1.256266 -0.953433 16 1 0 1.886469 1.254590 -0.953814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092929 0.000000 3 H 1.092337 1.792810 0.000000 4 C 1.511310 2.196619 2.198800 0.000000 5 H 2.198822 3.000231 2.409533 1.092352 0.000000 6 H 2.196561 2.402214 3.000545 1.092950 1.792782 7 C 2.699390 3.441939 3.438187 1.775682 2.287635 8 H 2.918695 3.864221 3.366081 2.288785 2.470735 9 H 3.601581 4.279995 4.312933 2.356401 2.603050 10 C 1.775991 2.296754 2.287867 2.699680 3.439199 11 H 2.356607 2.553866 2.603685 3.601733 4.313910 12 H 2.288876 3.117015 2.470292 2.919426 3.367806 13 C 2.952157 3.352533 3.899361 2.584365 3.458509 14 C 2.584749 2.829217 3.458721 2.951941 3.899597 15 H 3.875050 4.102235 4.883310 3.349376 4.218366 16 H 3.349919 3.285555 4.218983 3.874742 4.883409 6 7 8 9 10 6 H 0.000000 7 C 2.296669 0.000000 8 H 3.117164 1.097192 0.000000 9 H 2.554297 1.090654 1.788874 0.000000 10 C 3.441567 2.735304 2.672748 3.823203 0.000000 11 H 4.279324 3.823172 3.722938 4.908870 1.090642 12 H 3.864485 2.672970 2.171738 3.723106 1.097177 13 C 2.828345 1.473360 2.172830 2.174600 2.419364 14 C 3.351517 2.419346 2.764907 3.367138 1.473351 15 H 3.284468 2.210704 3.035924 2.461677 3.428593 16 H 4.100914 3.428567 3.830059 4.287809 2.210701 11 12 13 14 15 11 H 0.000000 12 H 1.788900 0.000000 13 C 3.367138 2.765000 0.000000 14 C 2.174593 2.172828 1.346287 0.000000 15 H 4.287811 3.830124 1.084953 2.134828 0.000000 16 H 2.461673 3.035873 2.134814 1.084956 2.510857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5416273 4.2378566 2.6053515 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3603514005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.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) = 0.399837617248E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=4.00D-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 0.056258428 0.016837307 0.025597558 2 1 -0.000580827 -0.001776657 0.000524119 3 1 -0.000621314 -0.001744545 -0.001099706 4 6 0.056198228 -0.016853628 0.025626569 5 1 -0.000626083 0.001752648 -0.001100193 6 1 -0.000575688 0.001771139 0.000528203 7 6 -0.056200252 0.017739068 -0.022383570 8 1 0.001830746 -0.001342124 -0.000265813 9 1 -0.002054781 0.000975868 -0.001341463 10 6 -0.056248978 -0.017727729 -0.022363142 11 1 -0.002058893 -0.000976172 -0.001340183 12 1 0.001835297 0.001340366 -0.000265466 13 6 -0.000848778 0.003221670 -0.004725554 14 6 -0.000860235 -0.003217924 -0.004723626 15 1 0.002276479 -0.001260573 0.003665859 16 1 0.002276650 0.001261288 0.003666407 ------------------------------------------------------------------- Cartesian Forces: Max 0.056258428 RMS 0.018429912 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 = 0.000006507 at pt 29 Maximum DWI gradient std dev = 0.001488796 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.35123 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318988 0.760920 -0.179056 2 1 0 -1.392104 1.195340 -1.181261 3 1 0 -2.086531 1.198724 0.466075 4 6 0 -1.319229 -0.760135 -0.179511 5 1 0 -2.087454 -1.198108 0.464716 6 1 0 -1.391827 -1.193844 -1.182083 7 6 0 0.179075 -1.362208 0.461085 8 1 0 0.149480 -1.090386 1.525857 9 1 0 0.187948 -2.450884 0.371449 10 6 0 0.180232 1.362306 0.460810 11 1 0 0.189775 2.450920 0.370633 12 1 0 0.150635 1.090960 1.525690 13 6 0 1.243813 -0.672752 -0.301782 14 6 0 1.244329 0.671781 -0.301969 15 1 0 1.893905 -1.260972 -0.939698 16 1 0 1.894872 1.259300 -0.940077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094752 0.000000 3 H 1.094070 1.787724 0.000000 4 C 1.521055 2.198340 2.200605 0.000000 5 H 2.200630 2.986863 2.396833 1.094084 0.000000 6 H 2.198288 2.389185 2.987210 1.094772 1.787698 7 C 2.676126 3.421544 3.419265 1.737173 2.272465 8 H 2.913840 3.863873 3.370891 2.274742 2.478205 9 H 3.590209 4.266430 4.301378 2.331045 2.599154 10 C 1.737457 2.279587 2.272664 2.676406 3.420255 11 H 2.331229 2.546998 2.599745 3.590351 4.302329 12 H 2.274836 3.117455 2.477763 2.914577 3.372616 13 C 2.939120 3.348329 3.896565 2.567444 3.458447 14 C 2.567810 2.828082 3.458640 2.938913 3.896803 15 H 3.871603 4.109705 4.885711 3.339603 4.222269 16 H 3.340125 3.296433 4.222855 3.871307 4.885819 6 7 8 9 10 6 H 0.000000 7 C 2.279491 0.000000 8 H 3.117574 1.099320 0.000000 9 H 2.547410 1.092396 1.784683 0.000000 10 C 3.421165 2.724515 2.674130 3.814245 0.000000 11 H 4.265759 3.814216 3.725187 4.901805 1.092384 12 H 3.864137 2.674365 2.181346 3.725362 1.099307 13 C 2.827200 1.480196 2.170771 2.174820 2.419548 14 C 3.347309 2.419531 2.764937 3.364591 1.480189 15 H 3.295343 2.216547 3.025076 2.458717 3.432155 16 H 4.108391 3.432130 3.827303 4.289424 2.216548 11 12 13 14 15 11 H 0.000000 12 H 1.784708 0.000000 13 C 3.364590 2.765027 0.000000 14 C 2.174813 2.170764 1.344534 0.000000 15 H 4.289426 3.827364 1.084232 2.136395 0.000000 16 H 2.458714 3.025014 2.136381 1.084235 2.520272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5655167 4.2910217 2.6244084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6205359913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.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) = 0.304443205575E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.052165447 0.014022088 0.024119019 2 1 -0.000205633 -0.001729859 0.000628950 3 1 -0.000231895 -0.001668845 -0.000865869 4 6 0.052102573 -0.014032749 0.024143218 5 1 -0.000236080 0.001676565 -0.000865813 6 1 -0.000201912 0.001724757 0.000632455 7 6 -0.051359900 0.016343662 -0.021754158 8 1 0.001375829 -0.001244649 -0.000487414 9 1 -0.002089041 0.000901017 -0.001404410 10 6 -0.051413645 -0.016338607 -0.021739648 11 1 -0.002093075 -0.000901474 -0.001403210 12 1 0.001379451 0.001243001 -0.000487510 13 6 -0.001740673 0.002293213 -0.003947965 14 6 -0.001752237 -0.002289009 -0.003945916 15 1 0.002150405 -0.001209225 0.003688795 16 1 0.002150384 0.001210114 0.003689476 ------------------------------------------------------------------- Cartesian Forces: Max 0.052165447 RMS 0.017003719 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 = 0.000006747 at pt 29 Maximum DWI gradient std dev = 0.001430795 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.61250 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301796 0.765272 -0.171042 2 1 0 -1.392333 1.188434 -1.178701 3 1 0 -2.086959 1.192157 0.463114 4 6 0 -1.302059 -0.764490 -0.171489 5 1 0 -2.087898 -1.191510 0.461756 6 1 0 -1.392044 -1.186957 -1.179508 7 6 0 0.162280 -1.356877 0.453737 8 1 0 0.154302 -1.095297 1.523714 9 1 0 0.179384 -2.447396 0.365554 10 6 0 0.163417 1.356975 0.453467 11 1 0 0.181195 2.447429 0.364742 12 1 0 0.155470 1.095865 1.523546 13 6 0 1.243081 -0.672069 -0.303010 14 6 0 1.243593 0.671099 -0.303196 15 1 0 1.902573 -1.265878 -0.924658 16 1 0 1.903540 1.264210 -0.925034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096649 0.000000 3 H 1.095839 1.782715 0.000000 4 C 1.529762 2.199213 2.201648 0.000000 5 H 2.201678 2.973053 2.383667 1.095851 0.000000 6 H 2.199170 2.375391 2.973432 1.096668 1.782690 7 C 2.652807 3.400041 3.399519 1.698857 2.256261 8 H 2.907600 3.861419 3.373510 2.259233 2.482836 9 H 3.578137 4.251385 4.288609 2.305485 2.593660 10 C 1.699110 2.261136 2.256424 2.653074 3.400481 11 H 2.305641 2.538361 2.594207 3.578269 4.289531 12 H 2.259324 3.115510 2.482393 2.908342 3.375231 13 C 2.925708 3.342710 3.892486 2.550210 3.456893 14 C 2.550557 2.825288 3.457066 2.925510 3.892724 15 H 3.868009 4.116381 4.887148 3.329913 4.225108 16 H 3.330409 3.306489 4.225663 3.867727 4.887262 6 7 8 9 10 6 H 0.000000 7 C 2.261036 0.000000 8 H 3.115606 1.101516 0.000000 9 H 2.538761 1.094212 1.780487 0.000000 10 C 3.399656 2.713852 2.675660 3.805420 0.000000 11 H 4.250712 3.805394 3.727580 4.894825 1.094202 12 H 3.861681 2.675907 2.191162 3.727762 1.101505 13 C 2.824401 1.486526 2.168290 2.174905 2.419700 14 C 3.341688 2.419685 2.764835 3.362258 1.486521 15 H 3.305401 2.221908 3.013316 2.455608 3.435586 16 H 4.115076 3.435563 3.824065 4.291194 2.221913 11 12 13 14 15 11 H 0.000000 12 H 1.780510 0.000000 13 C 3.362256 2.764922 0.000000 14 C 2.174898 2.168277 1.343168 0.000000 15 H 4.291194 3.824121 1.083506 2.138306 0.000000 16 H 2.455606 3.013243 2.138293 1.083509 2.530088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5909358 4.3464502 2.6438424 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9025639927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000178 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) = 0.217855491307E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.046355995 0.010994986 0.021841471 2 1 0.000084343 -0.001639958 0.000668059 3 1 0.000077301 -0.001544155 -0.000622507 4 6 0.046292691 -0.010999633 0.021860317 5 1 0.000073649 0.001551427 -0.000621937 6 1 0.000086626 0.001635512 0.000670971 7 6 -0.044960052 0.014196331 -0.020292613 8 1 0.000970769 -0.001156395 -0.000629765 9 1 -0.002039573 0.000778382 -0.001440776 10 6 -0.045016625 -0.014197736 -0.020284410 11 1 -0.002043418 -0.000779013 -0.001439659 12 1 0.000973403 0.001154788 -0.000630284 13 6 -0.002407153 0.001593442 -0.003169858 14 6 -0.002419078 -0.001589042 -0.003167818 15 1 0.001985700 -0.001119489 0.003629009 16 1 0.001985422 0.001120554 0.003629801 ------------------------------------------------------------------- Cartesian Forces: Max 0.046355995 RMS 0.015046729 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 = 0.000007280 at pt 19 Maximum DWI gradient std dev = 0.001508346 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.87376 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284634 0.769048 -0.162868 2 1 0 -1.391455 1.181001 -1.175709 3 1 0 -2.086194 1.185290 0.460855 4 6 0 -1.284921 -0.768266 -0.163308 5 1 0 -2.087151 -1.184611 0.459501 6 1 0 -1.391157 -1.179544 -1.176503 7 6 0 0.145772 -1.351738 0.446014 8 1 0 0.158094 -1.100593 1.520750 9 1 0 0.169957 -2.444065 0.358640 10 6 0 0.146887 1.351835 0.445745 11 1 0 0.171750 2.444095 0.357833 12 1 0 0.159272 1.101152 1.520579 13 6 0 1.242019 -0.671525 -0.304111 14 6 0 1.242527 0.670557 -0.304297 15 1 0 1.911740 -1.271034 -0.907834 16 1 0 1.912705 1.269371 -0.908206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098619 0.000000 3 H 1.097628 1.777926 0.000000 4 C 1.537314 2.199079 2.201817 0.000000 5 H 2.201853 2.958720 2.369902 1.097637 0.000000 6 H 2.199048 2.360545 2.959131 1.098636 1.777904 7 C 2.629550 3.377546 3.379113 1.660902 2.239209 8 H 2.900274 3.857157 3.374236 2.242496 2.484841 9 H 3.565375 4.234777 4.274680 2.279781 2.586683 10 C 1.661115 2.241605 2.239334 2.629800 3.380040 11 H 2.279905 2.527996 2.587183 3.565493 4.275567 12 H 2.242577 3.111446 2.484394 2.901016 3.375946 13 C 2.911902 3.335674 3.887151 2.532708 3.453944 14 C 2.533030 2.820952 3.454097 2.911715 3.887388 15 H 3.864417 4.122539 4.887772 3.320503 4.227080 16 H 3.320968 3.316148 4.227599 3.864149 4.887893 6 7 8 9 10 6 H 0.000000 7 C 2.241510 0.000000 8 H 3.111525 1.103759 0.000000 9 H 2.528390 1.096082 1.776389 0.000000 10 C 3.377151 2.703573 2.677716 3.796969 0.000000 11 H 4.234103 3.796946 3.730599 4.888160 1.096074 12 H 3.857416 2.677974 2.201745 3.730788 1.103750 13 C 2.820065 1.492359 2.165435 2.174960 2.419832 14 C 3.334653 2.419818 2.764736 3.360173 1.492357 15 H 3.315070 2.226671 3.000391 2.452299 3.438942 16 H 4.121247 3.438921 3.820368 4.293213 2.226679 11 12 13 14 15 11 H 0.000000 12 H 1.776409 0.000000 13 C 3.360169 2.764818 0.000000 14 C 2.174951 2.165415 1.342083 0.000000 15 H 4.293211 3.820419 1.082783 2.140533 0.000000 16 H 2.452297 3.000304 2.140521 1.082785 2.540404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177057 4.4040601 2.6635038 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2049111550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.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) = 0.142910816285E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=8.91D-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=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038687068 0.007761683 0.018700770 2 1 0.000269038 -0.001500936 0.000639434 3 1 0.000288390 -0.001366905 -0.000379172 4 6 0.038627099 -0.007760499 0.018714384 5 1 0.000285257 0.001373650 -0.000378148 6 1 0.000269966 0.001497369 0.000641774 7 6 -0.036906014 0.011242040 -0.017927918 8 1 0.000634713 -0.001086068 -0.000686945 9 1 -0.001893899 0.000605280 -0.001447577 10 6 -0.036961672 -0.011249456 -0.017925684 11 1 -0.001897408 -0.000606078 -0.001446536 12 1 0.000636365 0.001084441 -0.000687820 13 6 -0.002795989 0.001059450 -0.002376698 14 6 -0.002808370 -0.001055190 -0.002374866 15 1 0.001783024 -0.000983746 0.003467071 16 1 0.001782430 0.000984968 0.003467933 ------------------------------------------------------------------- Cartesian Forces: Max 0.038687068 RMS 0.012517077 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 = 0.000007989 at pt 19 Maximum DWI gradient std dev = 0.001812161 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.13501 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267614 0.772094 -0.154498 2 1 0 -1.389630 1.172777 -1.172355 3 1 0 -2.084316 1.177995 0.459469 4 6 0 -1.267929 -0.771310 -0.154933 5 1 0 -2.085290 -1.177277 0.458123 6 1 0 -1.389331 -1.171337 -1.173136 7 6 0 0.129688 -1.347034 0.437827 8 1 0 0.161056 -1.106839 1.516991 9 1 0 0.159439 -2.441101 0.350097 10 6 0 0.130776 1.347126 0.437558 11 1 0 0.161213 2.441126 0.349297 12 1 0 0.162242 1.107389 1.516815 13 6 0 1.240586 -0.671084 -0.305068 14 6 0 1.241088 0.670118 -0.305253 15 1 0 1.921880 -1.276513 -0.888329 16 1 0 1.922840 1.274857 -0.888695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100667 0.000000 3 H 1.099415 1.773546 0.000000 4 C 1.543405 2.197597 2.200856 0.000000 5 H 2.200897 2.943663 2.355273 1.099420 0.000000 6 H 2.197582 2.344114 2.944107 1.100681 1.773528 7 C 2.606531 3.354170 3.358281 1.623624 2.221566 8 H 2.892294 3.851475 3.373502 2.224839 2.484398 9 H 3.551861 4.216348 4.259607 2.254026 2.578319 10 C 1.623787 2.221227 2.221648 2.606759 3.359164 11 H 2.254112 2.515799 2.578767 3.551963 4.260453 12 H 2.224903 3.105513 2.483946 2.893033 3.375193 13 C 2.897672 3.327168 3.880539 2.515002 3.449659 14 C 2.515295 2.815175 3.449790 2.897495 3.880773 15 H 3.861110 4.128655 4.887819 3.311794 4.228497 16 H 3.312222 3.326160 4.228975 3.860857 4.887944 6 7 8 9 10 6 H 0.000000 7 C 2.221146 0.000000 8 H 3.105583 1.106017 0.000000 9 H 2.516193 1.097981 1.772540 0.000000 10 C 3.353761 2.694161 2.681052 3.789345 0.000000 11 H 4.215670 3.789325 3.735179 4.882227 1.097976 12 H 3.851727 2.681318 2.214228 3.735374 1.106011 13 C 2.814296 1.497631 2.162213 2.175105 2.419988 14 C 3.326151 2.419975 2.764890 3.358442 1.497631 15 H 3.325100 2.230608 2.985774 2.448706 3.442312 16 H 4.127378 3.442292 3.816240 4.295642 2.230620 11 12 13 14 15 11 H 0.000000 12 H 1.772555 0.000000 13 C 3.358436 2.764968 0.000000 14 C 2.175094 2.162185 1.341202 0.000000 15 H 4.295638 3.816285 1.082080 2.143088 0.000000 16 H 2.448701 2.985671 2.143077 1.082082 2.551371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6455365 4.4637607 2.6831047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5252291720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.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) = 0.826494767682E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=8.74D-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 0.029020663 0.004382824 0.014638833 2 1 0.000327869 -0.001296990 0.000544282 3 1 0.000385498 -0.001126179 -0.000144893 4 6 0.028969882 -0.004376829 0.014648263 5 1 0.000382954 0.001132245 -0.000143503 6 1 0.000327647 0.001294489 0.000546114 7 6 -0.027141174 0.007437612 -0.014599585 8 1 0.000383274 -0.001041497 -0.000655400 9 1 -0.001632500 0.000380483 -0.001419288 10 6 -0.027190023 -0.007449568 -0.014601893 11 1 -0.001635460 -0.000381391 -0.001418297 12 1 0.000384036 0.001039804 -0.000656494 13 6 -0.002819703 0.000636346 -0.001536115 14 6 -0.002832334 -0.000632669 -0.001534775 15 1 0.001535162 -0.000785216 0.003165947 16 1 0.001534209 0.000786536 0.003166806 ------------------------------------------------------------------- Cartesian Forces: Max 0.029020663 RMS 0.009386743 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 = 0.000008672 at pt 19 Maximum DWI gradient std dev = 0.002622461 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 3.39621 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251067 0.774050 -0.145845 2 1 0 -1.387196 1.163263 -1.168664 3 1 0 -2.081375 1.170060 0.459410 4 6 0 -1.251413 -0.773260 -0.146274 5 1 0 -2.082368 -1.169296 0.458076 6 1 0 -1.386903 -1.161839 -1.169432 7 6 0 0.114383 -1.343367 0.428922 8 1 0 0.163544 -1.115475 1.512347 9 1 0 0.147371 -2.439005 0.338395 10 6 0 0.115441 1.343449 0.428651 11 1 0 0.149123 2.439021 0.337603 12 1 0 0.164733 1.116010 1.512162 13 6 0 1.238709 -0.670723 -0.305775 14 6 0 1.239202 0.669759 -0.305959 15 1 0 1.934098 -1.282365 -0.864240 16 1 0 1.935049 1.280720 -0.864600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102805 0.000000 3 H 1.101167 1.769903 0.000000 4 C 1.547310 2.194047 2.198223 0.000000 5 H 2.198266 2.927522 2.339357 1.101167 0.000000 6 H 2.194048 2.325102 2.927998 1.102815 1.769890 7 C 2.584234 3.330198 3.337604 1.587851 2.203829 8 H 2.884619 3.845161 3.372241 2.206862 2.481633 9 H 3.537490 4.195529 4.243501 2.228499 2.568700 10 C 1.587956 2.200409 2.203862 2.584432 3.338431 11 H 2.228539 2.501335 2.569089 3.537569 4.244293 12 H 2.206901 3.097991 2.481171 2.885346 3.373897 13 C 2.883042 3.317147 3.872589 2.497332 3.444067 14 C 2.497590 2.808162 3.444172 2.882875 3.872815 15 H 3.858783 4.135791 4.887787 3.304867 4.230047 16 H 3.305248 3.338199 4.230474 3.858546 4.887913 6 7 8 9 10 6 H 0.000000 7 C 2.200351 0.000000 8 H 3.098059 1.108224 0.000000 9 H 2.501738 1.099866 1.769224 0.000000 10 C 3.329770 2.686817 2.687568 3.783666 0.000000 11 H 4.194845 3.783650 3.743618 4.878027 1.099865 12 H 3.845401 2.687839 2.231485 3.743816 1.108222 13 C 2.807301 1.502112 2.158553 2.175499 2.420331 14 C 3.316136 2.420319 2.765924 3.357335 1.502115 15 H 3.337171 2.233238 2.968311 2.444696 3.445864 16 H 4.134535 3.445847 3.811805 4.298761 2.233251 11 12 13 14 15 11 H 0.000000 12 H 1.769235 0.000000 13 C 3.357326 2.765996 0.000000 14 C 2.175485 2.158515 1.340482 0.000000 15 H 4.298753 3.811842 1.081459 2.146007 0.000000 16 H 2.444685 2.968189 2.145997 1.081461 2.563086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735791 4.5251218 2.7018017 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8562913741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000333 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) = 0.400486026805E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=5.94D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017416489 0.001135158 0.009684322 2 1 0.000233437 -0.000994567 0.000392392 3 1 0.000353847 -0.000799724 0.000067837 4 6 0.017382933 -0.001126578 0.009691731 5 1 0.000352103 0.000804765 0.000069470 6 1 0.000232432 0.000993236 0.000393817 7 6 -0.015878720 0.002849172 -0.010334575 8 1 0.000228437 -0.001029173 -0.000537826 9 1 -0.001221711 0.000111924 -0.001343576 10 6 -0.015912493 -0.002862580 -0.010338459 11 1 -0.001223794 -0.000112806 -0.001342576 12 1 0.000228519 0.001027411 -0.000538899 13 6 -0.002303718 0.000276848 -0.000584123 14 6 -0.002315765 -0.000274361 -0.000583669 15 1 0.001214654 -0.000488644 0.002651711 16 1 0.001213350 0.000489919 0.002652424 ------------------------------------------------------------------- Cartesian Forces: Max 0.017416489 RMS 0.005725441 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 = 0.000008738 at pt 19 Maximum DWI gradient std dev = 0.005004534 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 = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 3.65713 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236675 0.774047 -0.136798 2 1 0 -1.385799 1.151786 -1.164453 3 1 0 -2.077498 1.161520 0.462306 4 6 0 -1.237050 -0.773246 -0.137218 5 1 0 -2.078511 -1.160692 0.460999 6 1 0 -1.385524 -1.150372 -1.165199 7 6 0 0.101311 -1.342922 0.418513 8 1 0 0.166497 -1.131548 1.506387 9 1 0 0.133214 -2.439533 0.318457 10 6 0 0.102338 1.342989 0.418238 11 1 0 0.134944 2.439536 0.317682 12 1 0 0.167684 1.132056 1.506189 13 6 0 1.236471 -0.670450 -0.305600 14 6 0 1.236949 0.669488 -0.305784 15 1 0 1.951440 -1.287953 -0.831375 16 1 0 1.952372 1.286323 -0.831729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104988 0.000000 3 H 1.102743 1.767734 0.000000 4 C 1.547294 2.187027 2.192966 0.000000 5 H 2.193004 2.910240 2.322212 1.102739 0.000000 6 H 2.187043 2.302158 2.910746 1.104994 1.767727 7 C 2.565178 3.307695 3.319842 1.557106 2.187838 8 H 2.881014 3.841435 3.373985 2.190836 2.476640 9 H 3.522918 4.171810 4.227945 2.204943 2.558805 10 C 1.557150 2.180830 2.187821 2.565335 3.320594 11 H 2.204936 2.483482 2.559129 3.522964 4.228660 12 H 2.190845 3.089664 2.476167 2.881708 3.375575 13 C 2.869062 3.306731 3.863700 2.481375 3.437603 14 C 2.481593 2.801558 3.437676 2.868897 3.863908 15 H 3.859839 4.147340 4.889362 3.303520 4.234021 16 H 3.303842 3.357408 4.234378 3.859609 4.889483 6 7 8 9 10 6 H 0.000000 7 C 2.180802 0.000000 8 H 3.089740 1.110134 0.000000 9 H 2.483895 1.101628 1.767232 0.000000 10 C 3.307242 2.685911 2.703982 3.783963 0.000000 11 H 4.171114 3.783951 3.763862 4.879069 1.101631 12 H 3.841646 2.704248 2.263604 3.764059 1.110136 13 C 2.800730 1.505040 2.154240 2.176299 2.421597 14 C 3.305729 2.421585 2.770120 3.357666 1.505042 15 H 3.356440 2.233432 2.945440 2.440122 3.450009 16 H 4.146110 3.449995 3.808180 4.302821 2.233439 11 12 13 14 15 11 H 0.000000 12 H 1.767237 0.000000 13 C 3.357656 2.770183 0.000000 14 C 2.176279 2.154192 1.339938 0.000000 15 H 4.302808 3.808206 1.081171 2.149027 0.000000 16 H 2.440100 2.945297 2.149020 1.081172 2.574276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6971905 4.5840546 2.7154849 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1552136712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000474 0.000001 0.000620 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) = 0.165448972945E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-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 0.005290903 -0.000919864 0.004428189 2 1 -0.000043559 -0.000541816 0.000228168 3 1 0.000194788 -0.000367834 0.000233656 4 6 0.005280877 0.000927521 0.004436094 5 1 0.000194203 0.000371078 0.000235366 6 1 -0.000044750 0.000541493 0.000229285 7 6 -0.004788453 -0.001774873 -0.005701565 8 1 0.000158601 -0.001036142 -0.000374720 9 1 -0.000624725 -0.000131760 -0.001187534 10 6 -0.004799953 0.001765162 -0.005702648 11 1 -0.000625511 0.000131170 -0.001186417 12 1 0.000158422 0.001034437 -0.000375375 13 6 -0.000903326 -0.000045119 0.000581104 14 6 -0.000912442 0.000045628 0.000580312 15 1 0.000733176 -0.000038612 0.001787904 16 1 0.000731749 0.000039534 0.001788179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702648 RMS 0.002194685 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 = 0.000006319 at pt 33 Maximum DWI gradient std dev = 0.014439689 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91505 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231866 0.772311 -0.128839 2 1 0 -1.393231 1.142248 -1.158973 3 1 0 -2.074047 1.155950 0.472284 4 6 0 -1.232253 -0.771491 -0.129238 5 1 0 -2.075068 -1.155053 0.471036 6 1 0 -1.392991 -1.140838 -1.159687 7 6 0 0.095772 -1.350987 0.406149 8 1 0 0.170669 -1.165218 1.498786 9 1 0 0.122127 -2.446529 0.281680 10 6 0 0.096784 1.351034 0.405875 11 1 0 0.123849 2.446510 0.280944 12 1 0 0.171852 1.165676 1.498573 13 6 0 1.236226 -0.670321 -0.301854 14 6 0 1.236687 0.669359 -0.302042 15 1 0 1.974256 -1.288250 -0.794774 16 1 0 1.975152 1.286634 -0.795131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106376 0.000000 3 H 1.103538 1.767681 0.000000 4 C 1.543802 2.179143 2.187573 0.000000 5 H 2.187594 2.898175 2.311003 1.103533 0.000000 6 H 2.179162 2.283086 2.898689 1.106381 1.767678 7 C 2.560708 3.298932 3.316205 1.544702 2.180629 8 H 2.893144 3.851475 3.388255 2.184873 2.469758 9 H 3.516071 4.153446 4.223430 2.192932 2.555666 10 C 1.544717 2.170826 2.180591 2.560820 3.316875 11 H 2.192905 2.464953 2.555955 3.516077 4.224054 12 H 2.184864 3.084248 2.469297 2.893769 3.389730 13 C 2.864019 3.306676 3.859076 2.476575 3.434675 14 C 2.476762 2.806140 3.434721 2.863839 3.859254 15 H 3.868928 4.168925 4.895744 3.315370 4.244649 16 H 3.315636 3.391052 4.244931 3.868687 4.895844 6 7 8 9 10 6 H 0.000000 7 C 2.170811 0.000000 8 H 3.084332 1.110844 0.000000 9 H 2.465350 1.102905 1.767897 0.000000 10 C 3.298460 2.702021 2.744346 3.799678 0.000000 11 H 4.152745 3.799664 3.811812 4.893040 1.102909 12 H 3.851635 2.744590 2.330895 3.811998 1.110848 13 C 2.805361 1.505062 2.150033 2.176383 2.425920 14 C 3.305688 2.425905 2.782992 3.360317 1.505060 15 H 3.390169 2.230439 2.920357 2.435312 3.454314 16 H 4.167722 3.454299 3.811796 4.304617 2.230433 11 12 13 14 15 11 H 0.000000 12 H 1.767898 0.000000 13 C 3.360309 2.783042 0.000000 14 C 2.176361 2.149981 1.339680 0.000000 15 H 4.304604 3.811805 1.081431 2.149193 0.000000 16 H 2.435277 2.920206 2.149187 1.081433 2.574884 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962910 4.6134762 2.7083258 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2162178934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000491 0.000000 0.000346 Rot= 1.000000 0.000000 0.000308 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586354804511E-03 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=9.37D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127018 -0.000305930 0.001841313 2 1 -0.000301091 -0.000150016 0.000177509 3 1 0.000075876 -0.000069833 0.000303456 4 6 -0.000127832 0.000310711 0.001848174 5 1 0.000076022 0.000071135 0.000304973 6 1 -0.000302036 0.000149985 0.000178354 7 6 -0.000439534 -0.003137395 -0.003416620 8 1 0.000068885 -0.000932892 -0.000336943 9 1 -0.000155169 -0.000055373 -0.000940600 10 6 -0.000440662 0.003133036 -0.003415043 11 1 -0.000155200 0.000055360 -0.000939526 12 1 0.000068895 0.000931571 -0.000336871 13 6 0.000621662 -0.000147623 0.001529500 14 6 0.000617630 0.000146787 0.001528566 15 1 0.000260177 0.000240289 0.000837006 16 1 0.000259395 -0.000239812 0.000836752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416620 RMS 0.001135070 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 = 0.000000293 at pt 82 Maximum DWI gradient std dev = 0.029698381 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 = 0.25029 NET REACTION COORDINATE UP TO THIS POINT = 4.16534 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233669 0.771814 -0.122711 2 1 0 -1.408964 1.138302 -1.152251 3 1 0 -2.071028 1.153818 0.486831 4 6 0 -1.234061 -0.770979 -0.123088 5 1 0 -2.072049 -1.152878 0.485649 6 1 0 -1.408767 -1.136895 -1.152936 7 6 0 0.094552 -1.361790 0.393706 8 1 0 0.172820 -1.203605 1.490425 9 1 0 0.117746 -2.454508 0.240990 10 6 0 0.095561 1.361825 0.393439 11 1 0 0.119471 2.454472 0.240296 12 1 0 0.174006 1.204020 1.490204 13 6 0 1.239040 -0.670205 -0.295251 14 6 0 1.239489 0.669242 -0.295439 15 1 0 1.991837 -1.284306 -0.770657 16 1 0 1.992707 1.282694 -0.771022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106794 0.000000 3 H 1.103920 1.767812 0.000000 4 C 1.542794 2.176034 2.185718 0.000000 5 H 2.185732 2.893424 2.306697 1.103916 0.000000 6 H 2.176050 2.275197 2.893924 1.106799 1.767812 7 C 2.565760 3.301667 3.320647 1.543161 2.178590 8 H 2.912508 3.869149 3.405805 2.184012 2.459997 9 H 3.516782 4.144906 4.227433 2.189567 2.559159 10 C 1.543172 2.168575 2.178555 2.565843 3.321260 11 H 2.189543 2.451041 2.559446 3.516764 4.227993 12 H 2.183999 3.081020 2.459565 2.913072 3.407178 13 C 2.867661 3.319198 3.859439 2.481134 3.435998 14 C 2.481304 2.822844 3.436028 2.867472 3.859599 15 H 3.879608 4.192863 4.902306 3.330056 4.255672 16 H 3.330286 3.426011 4.255907 3.879359 4.902394 6 7 8 9 10 6 H 0.000000 7 C 2.168559 0.000000 8 H 3.081108 1.110829 0.000000 9 H 2.451402 1.103582 1.768864 0.000000 10 C 3.301194 2.723615 2.791197 3.819441 0.000000 11 H 4.144215 3.819425 3.866161 4.908980 1.103586 12 H 3.869269 2.791415 2.407626 3.866333 1.110833 13 C 2.822110 1.504262 2.147086 2.174532 2.431252 14 C 3.318236 2.431232 2.799045 3.362124 1.504259 15 H 3.425197 2.227429 2.903072 2.430025 3.457310 16 H 4.191693 3.457293 3.822017 4.301898 2.227418 11 12 13 14 15 11 H 0.000000 12 H 1.768863 0.000000 13 C 3.362120 2.799083 0.000000 14 C 2.174511 2.147036 1.339447 0.000000 15 H 4.301888 3.822011 1.081589 2.146674 0.000000 16 H 2.429988 2.902930 2.146669 1.081591 2.567000 16 16 H 0.000000 Symmetry turned off 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 4.6164820 2.6886785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1092718599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000105 0.000000 -0.000151 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) = -0.139155254175E-03 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514702 0.000003200 0.001319459 2 1 -0.000315039 -0.000064810 0.000180229 3 1 0.000087115 -0.000042203 0.000275056 4 6 -0.000516162 -0.000000707 0.001324367 5 1 0.000087319 0.000042952 0.000276196 6 1 -0.000315876 0.000064755 0.000180947 7 6 -0.000192375 -0.002408148 -0.002749797 8 1 0.000013732 -0.000741869 -0.000326808 9 1 -0.000065613 0.000061892 -0.000736865 10 6 -0.000192532 0.002405719 -0.002748418 11 1 -0.000065689 -0.000061711 -0.000736128 12 1 0.000013838 0.000741006 -0.000326557 13 6 0.000771564 -0.000063719 0.001577085 14 6 0.000769994 0.000063424 0.001577069 15 1 0.000217360 0.000129641 0.000457155 16 1 0.000217066 -0.000129424 0.000457010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749797 RMS 0.000917156 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 = 0.025180651 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 = 0.26059 NET REACTION COORDINATE UP TO THIS POINT = 4.42593 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236418 0.771624 -0.116692 2 1 0 -1.427584 1.135724 -1.144491 3 1 0 -2.067338 1.151792 0.503409 4 6 0 -1.236819 -0.770779 -0.117047 5 1 0 -2.068360 -1.150818 0.502293 6 1 0 -1.427435 -1.134324 -1.145150 7 6 0 0.093566 -1.372061 0.380660 8 1 0 0.173850 -1.242155 1.480966 9 1 0 0.114484 -2.461020 0.199379 10 6 0 0.094575 1.372087 0.380400 11 1 0 0.116209 2.460969 0.198719 12 1 0 0.175043 1.242537 1.480739 13 6 0 1.242861 -0.670053 -0.287808 14 6 0 1.243306 0.669090 -0.287995 15 1 0 2.008078 -1.280417 -0.749123 16 1 0 2.008933 1.278807 -0.749487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107016 0.000000 3 H 1.104301 1.767800 0.000000 4 C 1.542404 2.174118 2.184264 0.000000 5 H 2.184274 2.889769 2.302610 1.104297 0.000000 6 H 2.174133 2.270048 2.890251 1.107021 1.767802 7 C 2.571303 3.305899 3.324817 1.542457 2.176618 8 H 2.932009 3.887407 3.421919 2.183077 2.448193 9 H 3.517787 4.137696 4.231453 2.187020 2.563824 10 C 1.542465 2.167517 2.176587 2.571369 3.325386 11 H 2.187000 2.437988 2.564109 3.517753 4.231962 12 H 2.183063 3.077606 2.447791 2.932527 3.423208 13 C 2.873072 3.335569 3.860384 2.487593 3.437962 14 C 2.487748 2.843412 3.437977 2.872885 3.860538 15 H 3.890707 4.218748 4.908513 3.344938 4.266168 16 H 3.345142 3.462103 4.266365 3.890462 4.908600 6 7 8 9 10 6 H 0.000000 7 C 2.167500 0.000000 8 H 3.077698 1.110853 0.000000 9 H 2.438317 1.104143 1.769639 0.000000 10 C 3.305437 2.744148 2.837568 3.837431 0.000000 11 H 4.137022 3.837412 3.919261 4.921989 1.104146 12 H 3.887504 2.837769 2.484692 3.919423 1.110857 13 C 2.842721 1.503510 2.144445 2.172130 2.436268 14 C 3.334648 2.436247 2.815282 3.362939 1.503509 15 H 3.461348 2.224897 2.887759 2.424702 3.460216 16 H 4.217627 3.460197 3.833758 4.298324 2.224885 11 12 13 14 15 11 H 0.000000 12 H 1.769636 0.000000 13 C 3.362938 2.815314 0.000000 14 C 2.172111 2.144398 1.339144 0.000000 15 H 4.298318 3.833744 1.082087 2.144316 0.000000 16 H 2.424666 2.887625 2.144311 1.082088 2.559223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664530 4.6144334 2.6679183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855889174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716344002171E-03 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454077 0.000027828 0.001006652 2 1 -0.000255456 -0.000046374 0.000170952 3 1 0.000090974 -0.000037904 0.000213326 4 6 -0.000455703 -0.000026830 0.001010124 5 1 0.000091189 0.000038408 0.000214115 6 1 -0.000256143 0.000046307 0.000171585 7 6 -0.000136162 -0.001726312 -0.002148072 8 1 -0.000000128 -0.000566510 -0.000315001 9 1 -0.000045109 0.000124245 -0.000555318 10 6 -0.000135836 0.001724932 -0.002147082 11 1 -0.000045240 -0.000124052 -0.000554870 12 1 -0.000000017 0.000565997 -0.000314769 13 6 0.000644877 -0.000060025 0.001279268 14 6 0.000644567 0.000060159 0.001279901 15 1 0.000156179 0.000088346 0.000344567 16 1 0.000156085 -0.000088214 0.000344622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148072 RMS 0.000705282 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 = 0.033019043 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.68718 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239358 0.771429 -0.110643 2 1 0 -1.446959 1.133488 -1.136156 3 1 0 -2.063187 1.149762 0.520598 4 6 0 -1.239769 -0.770579 -0.110978 5 1 0 -2.064213 -1.148759 0.519546 6 1 0 -1.446859 -1.132097 -1.136788 7 6 0 0.092583 -1.381660 0.367354 8 1 0 0.174618 -1.280238 1.470590 9 1 0 0.111380 -2.466092 0.157735 10 6 0 0.093594 1.381680 0.367100 11 1 0 0.113103 2.466029 0.157100 12 1 0 0.175818 1.280596 1.470358 13 6 0 1.246931 -0.669891 -0.280185 14 6 0 1.247375 0.668930 -0.280366 15 1 0 2.023982 -1.276862 -0.727231 16 1 0 2.024833 1.275255 -0.727586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107186 0.000000 3 H 1.104669 1.767720 0.000000 4 C 1.542008 2.172415 2.182800 0.000000 5 H 2.182807 2.886347 2.298521 1.104666 0.000000 6 H 2.172428 2.265585 2.886810 1.107190 1.767723 7 C 2.576498 3.310090 3.328502 1.541876 2.174666 8 H 2.951095 3.905215 3.437318 2.182109 2.436008 9 H 3.518248 4.130321 4.234952 2.184623 2.568945 10 C 1.541884 2.166721 2.174638 2.576555 3.329037 11 H 2.184606 2.425277 2.569227 3.518204 4.235417 12 H 2.182095 3.073916 2.435633 2.951581 3.438538 13 C 2.878851 3.352895 3.861252 2.494483 3.439848 14 C 2.494625 2.864895 3.439849 2.878673 3.861406 15 H 3.901931 4.245519 4.914319 3.359786 4.276003 16 H 3.359971 3.498623 4.276169 3.901700 4.914415 6 7 8 9 10 6 H 0.000000 7 C 2.166704 0.000000 8 H 3.074013 1.110921 0.000000 9 H 2.425581 1.104666 1.770265 0.000000 10 C 3.309646 2.763340 2.882718 3.853505 0.000000 11 H 4.129666 3.853484 3.970334 4.932121 1.104668 12 H 3.905302 2.882907 2.560834 3.970492 1.110925 13 C 2.864246 1.502811 2.141866 2.169697 2.440924 14 C 3.352022 2.440902 2.831237 3.363150 1.502809 15 H 3.497918 2.222477 2.872381 2.419809 3.462919 16 H 4.244459 3.462900 3.845232 4.294505 2.222465 11 12 13 14 15 11 H 0.000000 12 H 1.770262 0.000000 13 C 3.363150 2.831268 0.000000 14 C 2.169680 2.141822 1.338821 0.000000 15 H 4.294500 3.845217 1.082623 2.142175 0.000000 16 H 2.419777 2.872253 2.142170 1.082625 2.552117 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536983 4.6108770 2.6477501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650270078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.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) = -0.115171168147E-02 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329633 0.000039134 0.000742504 2 1 -0.000184909 -0.000036406 0.000150140 3 1 0.000084601 -0.000030924 0.000149278 4 6 -0.000331012 -0.000038871 0.000744861 5 1 0.000084820 0.000031258 0.000149788 6 1 -0.000185409 0.000036356 0.000150676 7 6 -0.000091541 -0.001208913 -0.001581968 8 1 -0.000005481 -0.000418030 -0.000293910 9 1 -0.000031355 0.000160823 -0.000394965 10 6 -0.000091072 0.001208159 -0.001581318 11 1 -0.000031497 -0.000160674 -0.000394708 12 1 -0.000005399 0.000417739 -0.000293741 13 6 0.000468112 -0.000068058 0.000957834 14 6 0.000468351 0.000068336 0.000958713 15 1 0.000090728 0.000069904 0.000268328 16 1 0.000090697 -0.000069832 0.000268489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581968 RMS 0.000516154 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 = 0.045041888 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.94847 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242256 0.771233 -0.104554 2 1 0 -1.466420 1.131372 -1.127423 3 1 0 -2.058648 1.147781 0.537929 4 6 0 -1.242678 -0.770379 -0.104870 5 1 0 -2.059678 -1.146753 0.536937 6 1 0 -1.466368 -1.129992 -1.128032 7 6 0 0.091605 -1.390836 0.353906 8 1 0 0.175289 -1.318282 1.459393 9 1 0 0.108376 -2.469966 0.115991 10 6 0 0.092618 1.390851 0.353659 11 1 0 0.110095 2.469891 0.115375 12 1 0 0.176498 1.318624 1.459156 13 6 0 1.250963 -0.669725 -0.272470 14 6 0 1.251410 0.668766 -0.272642 15 1 0 2.039430 -1.273522 -0.704859 16 1 0 2.040283 1.271917 -0.705196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107344 0.000000 3 H 1.105019 1.767598 0.000000 4 C 1.541612 2.170790 2.181361 0.000000 5 H 2.181366 2.883037 2.294534 1.105017 0.000000 6 H 2.170804 2.261364 2.883482 1.107347 1.767602 7 C 2.581455 3.314107 3.331970 1.541348 2.172808 8 H 2.970090 3.922706 3.452685 2.181226 2.423927 9 H 3.518269 4.122584 4.238174 2.182367 2.574596 10 C 1.541355 2.165994 2.172783 2.581507 3.332477 11 H 2.182353 2.412795 2.574874 3.518217 4.238602 12 H 2.181213 3.069956 2.423577 2.970551 3.453846 13 C 2.884563 3.370321 3.861813 2.501294 3.441372 14 C 2.501424 2.886391 3.441361 2.884399 3.861972 15 H 3.912909 4.272360 4.919500 3.374222 4.284952 16 H 3.374392 3.534826 4.285091 3.912697 4.919608 6 7 8 9 10 6 H 0.000000 7 C 2.165977 0.000000 8 H 3.070058 1.111021 0.000000 9 H 2.413077 1.105173 1.770757 0.000000 10 C 3.313683 2.781687 2.927265 3.868157 0.000000 11 H 4.121948 3.868133 4.020061 4.939858 1.105175 12 H 3.922789 2.927449 2.636906 4.020218 1.111025 13 C 2.885779 1.502152 2.139404 2.167320 2.445358 14 C 3.369501 2.445336 2.847163 3.362916 1.502151 15 H 3.534162 2.220084 2.856748 2.415418 3.465461 16 H 4.271365 3.465443 3.856524 4.290490 2.220071 11 12 13 14 15 11 H 0.000000 12 H 1.770754 0.000000 13 C 3.362915 2.847198 0.000000 14 C 2.167304 2.139363 1.338491 0.000000 15 H 4.290485 3.856514 1.083149 2.140157 0.000000 16 H 2.415389 2.856623 2.140152 1.083151 2.545439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416684 4.6071081 2.6283729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489473397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146079530720E-02 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199227 0.000050458 0.000506481 2 1 -0.000117796 -0.000028741 0.000126335 3 1 0.000074806 -0.000024234 0.000090486 4 6 -0.000200184 -0.000050496 0.000507932 5 1 0.000075027 0.000024447 0.000090759 6 1 -0.000118108 0.000028726 0.000126772 7 6 -0.000050042 -0.000807864 -0.001061747 8 1 -0.000009506 -0.000290390 -0.000272681 9 1 -0.000019689 0.000186951 -0.000253037 10 6 -0.000049583 0.000807477 -0.001061378 11 1 -0.000019825 -0.000186853 -0.000252885 12 1 -0.000009454 0.000290225 -0.000272577 13 6 0.000289976 -0.000077187 0.000665460 14 6 0.000290313 0.000077452 0.000666228 15 1 0.000031667 0.000056932 0.000196836 16 1 0.000031627 -0.000056902 0.000197015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061747 RMS 0.000351255 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 = 0.066047125 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.20977 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244983 0.771049 -0.098435 2 1 0 -1.485670 1.129308 -1.118377 3 1 0 -2.053728 1.145841 0.555214 4 6 0 -1.245415 -0.770192 -0.098735 5 1 0 -2.054763 -1.144793 0.554274 6 1 0 -1.485662 -1.127937 -1.118964 7 6 0 0.090645 -1.399762 0.340383 8 1 0 0.175881 -1.356622 1.447401 9 1 0 0.105483 -2.472771 0.074048 10 6 0 0.091662 1.399774 0.340140 11 1 0 0.107199 2.472685 0.073444 12 1 0 0.177100 1.356955 1.447159 13 6 0 1.254808 -0.669560 -0.264668 14 6 0 1.255257 0.668603 -0.264829 15 1 0 2.054219 -1.270312 -0.682235 16 1 0 2.055077 1.268708 -0.682550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107503 0.000000 3 H 1.105349 1.767448 0.000000 4 C 1.541241 2.169215 2.179955 0.000000 5 H 2.179959 2.879786 2.290634 1.105346 0.000000 6 H 2.169229 2.257246 2.880216 1.107506 1.767452 7 C 2.586287 3.317973 3.335354 1.540857 2.171067 8 H 2.989221 3.940027 3.468353 2.180486 2.412119 9 H 3.517936 4.114440 4.241234 2.180265 2.580854 10 C 1.540864 2.165271 2.171045 2.586337 3.335837 11 H 2.180253 2.400485 2.581128 3.517877 4.241629 12 H 2.180474 3.065714 2.411790 2.989664 3.469467 13 C 2.889972 3.387471 3.861903 2.507743 3.442349 14 C 2.507864 2.907486 3.442327 2.889823 3.862068 15 H 3.923354 4.298745 4.923850 3.387945 4.292836 16 H 3.388104 3.570191 4.292952 3.923162 4.923972 6 7 8 9 10 6 H 0.000000 7 C 2.165255 0.000000 8 H 3.065820 1.111132 0.000000 9 H 2.400750 1.105668 1.771114 0.000000 10 C 3.317568 2.799536 2.971672 3.881700 0.000000 11 H 4.113821 3.881672 4.068914 4.945456 1.105670 12 H 3.940109 2.971854 2.713577 4.069074 1.111136 13 C 2.906906 1.501518 2.137128 2.165005 2.449661 14 C 3.386700 2.449640 2.863271 3.362298 1.501517 15 H 3.569560 2.217685 2.840942 2.411523 3.467887 16 H 4.297813 3.467870 3.867871 4.286260 2.217673 11 12 13 14 15 11 H 0.000000 12 H 1.771110 0.000000 13 C 3.362295 2.863314 0.000000 14 C 2.164990 2.137091 1.338162 0.000000 15 H 4.286253 3.867871 1.083662 2.138213 0.000000 16 H 2.411497 2.840818 2.138209 1.083664 2.539020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296448 4.6038738 2.6098453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375189986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165872189706E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086289 0.000060515 0.000297831 2 1 -0.000058589 -0.000022277 0.000102644 3 1 0.000063578 -0.000018382 0.000039036 4 6 -0.000086810 -0.000060643 0.000298493 5 1 0.000063778 0.000018495 0.000039118 6 1 -0.000058733 0.000022300 0.000102958 7 6 -0.000013898 -0.000482280 -0.000596829 8 1 -0.000012969 -0.000177150 -0.000252928 9 1 -0.000009850 0.000206421 -0.000126824 10 6 -0.000013515 0.000482116 -0.000596685 11 1 -0.000009978 -0.000206361 -0.000126734 12 1 -0.000012942 0.000177053 -0.000252877 13 6 0.000134770 -0.000085535 0.000405280 14 6 0.000135025 0.000085726 0.000405728 15 1 -0.000016753 0.000045891 0.000130829 16 1 -0.000016824 -0.000045888 0.000130961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596829 RMS 0.000211449 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 = 0.109229298 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.47108 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247497 0.770882 -0.092287 2 1 0 -1.504624 1.127283 -1.109039 3 1 0 -2.048428 1.143932 0.572410 4 6 0 -1.247937 -0.770024 -0.092579 5 1 0 -2.049470 -1.142874 0.571499 6 1 0 -1.504641 -1.125911 -1.109620 7 6 0 0.089708 -1.408493 0.326808 8 1 0 0.176385 -1.395328 1.434588 9 1 0 0.102712 -2.474526 0.031899 10 6 0 0.090729 1.408502 0.326566 11 1 0 0.104424 2.474429 0.031297 12 1 0 0.177620 1.395661 1.434338 13 6 0 1.258415 -0.669397 -0.256776 14 6 0 1.258868 0.668441 -0.256929 15 1 0 2.068290 -1.267202 -0.659457 16 1 0 2.069152 1.265597 -0.659754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107665 0.000000 3 H 1.105657 1.767278 0.000000 4 C 1.540906 2.167684 2.178583 0.000000 5 H 2.178585 2.876574 2.286807 1.105655 0.000000 6 H 2.167698 2.253194 2.876998 1.107667 1.767283 7 C 2.591030 3.321703 3.338685 1.540397 2.169450 8 H 3.008530 3.957196 3.484391 2.179894 2.400643 9 H 3.517266 4.105886 4.244148 2.178320 2.587732 10 C 1.540405 2.164532 2.169430 2.591078 3.339156 11 H 2.178310 2.388348 2.588010 3.517200 4.244521 12 H 2.179883 3.061166 2.400328 3.008966 3.485481 13 C 2.895005 3.404232 3.861466 2.513740 3.442721 14 C 2.513855 2.928056 3.442688 2.894868 3.861639 15 H 3.933180 4.324510 4.927314 3.400867 4.299611 16 H 3.401019 3.604562 4.299709 3.933004 4.927451 6 7 8 9 10 6 H 0.000000 7 C 2.164516 0.000000 8 H 3.061280 1.111244 0.000000 9 H 2.388601 1.106149 1.771337 0.000000 10 C 3.321308 2.816995 3.016042 3.894211 0.000000 11 H 4.105269 3.894179 4.116967 4.948955 1.106152 12 H 3.957278 3.016228 2.790988 4.117134 1.111248 13 C 2.927495 1.500903 2.135059 2.162747 2.453863 14 C 3.403493 2.453841 2.879608 3.361303 1.500902 15 H 3.603948 2.215280 2.825021 2.408132 3.470213 16 H 4.323620 3.470196 3.879350 4.281797 2.215267 11 12 13 14 15 11 H 0.000000 12 H 1.771333 0.000000 13 C 3.361298 2.879661 0.000000 14 C 2.162732 2.135025 1.337837 0.000000 15 H 4.281788 3.879361 1.084168 2.136329 0.000000 16 H 2.408108 2.824895 2.136325 1.084170 2.532798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174183 4.6014102 2.5921742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308080352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175969403119E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=8.10D-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 0.000001600 0.000068563 0.000115652 2 1 -0.000008320 -0.000016707 0.000080489 3 1 0.000051972 -0.000013407 -0.000005029 4 6 0.000001463 -0.000068646 0.000115605 5 1 0.000052074 0.000013414 -0.000005071 6 1 -0.000008333 0.000016740 0.000080608 7 6 0.000016355 -0.000211207 -0.000189876 8 1 -0.000015872 -0.000075198 -0.000233788 9 1 -0.000001729 0.000219690 -0.000015059 10 6 0.000016615 0.000211215 -0.000189927 11 1 -0.000001859 -0.000219715 -0.000014993 12 1 -0.000015869 0.000075144 -0.000233842 13 6 0.000011049 -0.000092940 0.000175414 14 6 0.000011142 0.000093055 0.000175461 15 1 -0.000055102 0.000036426 0.000072148 16 1 -0.000055186 -0.000036425 0.000072207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233842 RMS 0.000105469 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 = 0.228204105 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.73241 # 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 -1.499285 0.684014 -0.255928 2 1 0 -1.309538 1.246584 -1.162466 3 1 0 -2.000155 1.249727 0.520127 4 6 0 -1.499368 -0.683125 -0.256498 5 1 0 -2.000780 -1.249435 0.518767 6 1 0 -1.309569 -1.244940 -1.163519 7 6 0 0.369691 -1.415236 0.518627 8 1 0 0.023639 -1.036324 1.475639 9 1 0 0.243760 -2.483980 0.408869 10 6 0 0.370924 1.415248 0.518258 11 1 0 0.245664 2.484011 0.407934 12 1 0 0.024513 1.037056 1.475397 13 6 0 1.231737 -0.711910 -0.278422 14 6 0 1.232317 0.710924 -0.278614 15 1 0 1.814252 -1.221035 -1.046246 16 1 0 1.815237 1.219346 -1.046605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083651 0.000000 3 H 1.083127 1.818813 0.000000 4 C 1.367139 2.140231 2.142394 0.000000 5 H 2.142399 3.087793 2.499162 1.083123 0.000000 6 H 2.140228 2.491524 3.087869 1.083673 1.818757 7 C 2.915452 3.568077 3.566259 2.151788 2.376262 8 H 2.877010 3.734786 3.199183 2.333367 2.249287 9 H 3.676459 4.335774 4.357535 2.593124 2.564009 10 C 2.152150 2.382694 2.376850 2.915717 3.567283 11 H 2.593367 2.532989 2.565102 3.676596 4.358602 12 H 2.333257 2.963430 2.248789 2.877620 3.200780 13 C 3.067179 3.327959 3.864043 2.731345 3.372477 14 C 2.731829 2.743930 3.373006 3.066915 3.864160 15 H 3.902991 3.982551 4.807066 3.448641 4.123656 16 H 3.449319 3.127040 4.124656 3.902598 4.807000 6 7 8 9 10 6 H 0.000000 7 C 2.382967 0.000000 8 H 2.964139 1.085909 0.000000 9 H 2.533862 1.081721 1.811674 0.000000 10 C 3.567777 2.830485 2.654692 3.902835 0.000000 11 H 4.335123 3.902789 3.685383 4.967992 1.081719 12 H 3.735125 2.654862 2.073380 3.685546 1.085885 13 C 2.743310 1.368604 2.154408 2.142125 2.429095 14 C 3.327107 2.429048 2.755210 3.414278 1.368603 15 H 3.126112 2.138527 3.098438 2.485726 3.388341 16 H 3.981304 3.388300 3.828783 4.278150 2.138507 11 12 13 14 15 11 H 0.000000 12 H 1.811647 0.000000 13 C 3.414285 2.755387 0.000000 14 C 2.142118 2.154462 1.422835 0.000000 15 H 4.278139 3.828945 1.089993 2.158790 0.000000 16 H 2.485683 3.098453 2.158779 1.089999 2.440381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830882 3.8273263 2.4371524 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9231860165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000873 -0.000001 -0.002920 Rot= 0.999999 0.000000 0.001452 -0.000001 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) = 0.111875347338 A.U. after 17 cycles NFock= 16 Conv=0.93D-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=5.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.50D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010443414 -0.002411537 -0.004157132 2 1 0.000370507 0.000035748 0.000283148 3 1 0.000459986 0.000028620 0.000057853 4 6 -0.010470011 0.002410060 -0.004167540 5 1 0.000459838 -0.000029803 0.000070292 6 1 0.000371490 -0.000030588 0.000286751 7 6 0.010113516 -0.003798211 0.003827170 8 1 -0.000499721 0.000067574 -0.000630049 9 1 0.000410531 -0.000208447 0.000276472 10 6 0.010109204 0.003787033 0.003805891 11 1 0.000418043 0.000209767 0.000281582 12 1 -0.000494508 -0.000075162 -0.000625385 13 6 -0.000160519 -0.002534690 0.000640732 14 6 -0.000169234 0.002550091 0.000641270 15 1 -0.000236798 0.000165647 -0.000295141 16 1 -0.000238910 -0.000166101 -0.000295913 ------------------------------------------------------------------- Cartesian Forces: Max 0.010470011 RMS 0.003367238 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 = 0.000022056 at pt 20 Maximum DWI gradient std dev = 0.032802580 at pt 22 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.26113 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516572 0.678984 -0.262805 2 1 0 -1.302752 1.248704 -1.159281 3 1 0 -1.993521 1.251874 0.522704 4 6 0 -1.516700 -0.678090 -0.263373 5 1 0 -1.994120 -1.251552 0.521447 6 1 0 -1.302811 -1.247063 -1.160315 7 6 0 0.386860 -1.421295 0.524361 8 1 0 0.013385 -1.034266 1.467340 9 1 0 0.252997 -2.488692 0.414518 10 6 0 0.388081 1.421288 0.523977 11 1 0 0.254977 2.488730 0.413680 12 1 0 0.014329 1.034918 1.467108 13 6 0 1.231161 -0.716530 -0.277029 14 6 0 1.231735 0.715561 -0.277233 15 1 0 1.810419 -1.218414 -1.052290 16 1 0 1.811370 1.216734 -1.052677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083499 0.000000 3 H 1.082916 1.818308 0.000000 4 C 1.357074 2.135641 2.137764 0.000000 5 H 2.137773 3.090974 2.503426 1.082927 0.000000 6 H 2.135620 2.495767 3.091006 1.083505 1.818310 7 C 2.941744 3.580271 3.579393 2.190074 2.387025 8 H 2.875656 3.720660 3.185348 2.337390 2.229799 9 H 3.691112 4.343424 4.364674 2.621000 2.567388 10 C 2.190376 2.392083 2.387620 2.942024 3.580358 11 H 2.621298 2.537399 2.568549 3.691340 4.365749 12 H 2.337295 2.945900 2.229446 2.876285 3.186862 13 C 3.081834 3.325843 3.861704 2.748165 3.365450 14 C 2.748589 2.736033 3.365978 3.081616 3.861809 15 H 3.910534 3.973658 4.801342 3.461801 4.117313 16 H 3.462409 3.116111 4.118284 3.910168 4.801256 6 7 8 9 10 6 H 0.000000 7 C 2.392380 0.000000 8 H 2.946562 1.085581 0.000000 9 H 2.538165 1.081351 1.811409 0.000000 10 C 3.579952 2.842584 2.657080 3.913844 0.000000 11 H 4.342846 3.913814 3.685114 4.977423 1.081348 12 H 3.720974 2.657167 2.069184 3.685205 1.085573 13 C 2.735448 1.360796 2.150990 2.139066 2.433652 14 C 3.325004 2.433624 2.754960 3.421065 1.360787 15 H 3.115236 2.133895 3.100287 2.488111 3.387579 16 H 3.972406 3.387548 3.827563 4.279179 2.133878 11 12 13 14 15 11 H 0.000000 12 H 1.811406 0.000000 13 C 3.421068 2.755044 0.000000 14 C 2.139052 2.150998 1.432091 0.000000 15 H 4.279180 3.827638 1.090164 2.162371 0.000000 16 H 2.488079 3.100280 2.162356 1.090168 2.435148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3604691 3.7812498 2.4148301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7300890246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000351 -0.000001 -0.000120 Rot= 1.000000 -0.000001 -0.000046 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109540368113 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=8.37D-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=8.56D-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=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016021043 -0.003372975 -0.006366626 2 1 0.000381483 0.000083772 0.000286363 3 1 0.000434515 0.000088408 0.000078314 4 6 -0.016037118 0.003383093 -0.006369124 5 1 0.000436484 -0.000087528 0.000080078 6 1 0.000378009 -0.000084794 0.000286412 7 6 0.015328638 -0.005890586 0.005803337 8 1 -0.000632458 0.000051966 -0.000722404 9 1 0.000831964 -0.000402126 0.000505761 10 6 0.015324263 0.005876948 0.005795912 11 1 0.000833186 0.000401954 0.000508301 12 1 -0.000632249 -0.000053713 -0.000722266 13 6 -0.000034727 -0.003468429 0.000853965 14 6 -0.000034045 0.003473571 0.000845502 15 1 -0.000277867 0.000219588 -0.000431310 16 1 -0.000279035 -0.000219150 -0.000432217 ------------------------------------------------------------------- Cartesian Forces: Max 0.016037118 RMS 0.005113721 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 = 0.000017243 at pt 45 Maximum DWI gradient std dev = 0.020652913 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.52227 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534287 0.675163 -0.269825 2 1 0 -1.298722 1.250484 -1.157026 3 1 0 -1.989702 1.253683 0.524046 4 6 0 -1.534428 -0.674258 -0.270396 5 1 0 -1.990280 -1.253358 0.522812 6 1 0 -1.298823 -1.248851 -1.158063 7 6 0 0.403823 -1.427782 0.530605 8 1 0 0.005553 -1.033615 1.460082 9 1 0 0.265268 -2.494316 0.421604 10 6 0 0.405039 1.427760 0.530214 11 1 0 0.267260 2.494349 0.420789 12 1 0 0.006497 1.034253 1.459847 13 6 0 1.231144 -0.720307 -0.276063 14 6 0 1.231719 0.719344 -0.276274 15 1 0 1.807399 -1.215837 -1.057894 16 1 0 1.808339 1.214162 -1.058291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083333 0.000000 3 H 1.082737 1.817544 0.000000 4 C 1.349422 2.132206 2.134331 0.000000 5 H 2.134338 3.093434 2.507042 1.082745 0.000000 6 H 2.132192 2.499335 3.093458 1.083337 1.817546 7 C 2.969736 3.594421 3.594336 2.228501 2.400461 8 H 2.878126 3.710457 3.176309 2.344191 2.215877 9 H 3.709727 4.354499 4.375258 2.651487 2.576377 10 C 2.228777 2.404373 2.401067 2.970015 3.595275 11 H 2.651784 2.547352 2.577555 3.709972 4.376324 12 H 2.344083 2.932299 2.215555 2.878750 3.177785 13 C 3.097577 3.325708 3.861432 2.765962 3.361535 14 C 2.766366 2.731477 3.362080 3.097375 3.861524 15 H 3.919668 3.967437 4.797816 3.475812 4.113685 16 H 3.476398 3.108841 4.114664 3.919311 4.797713 6 7 8 9 10 6 H 0.000000 7 C 2.404707 0.000000 8 H 2.932985 1.085317 0.000000 9 H 2.548119 1.081007 1.810949 0.000000 10 C 3.594116 2.855542 2.661317 3.926068 0.000000 11 H 4.353956 3.926044 3.687160 4.988666 1.081004 12 H 3.710778 2.661385 2.067868 3.687237 1.085312 13 C 2.730937 1.354878 2.148123 2.136999 2.438590 14 C 3.324903 2.438568 2.755228 3.427634 1.354871 15 H 3.108012 2.130323 3.101621 2.490300 3.387817 16 H 3.966212 3.387790 3.826844 4.280651 2.130310 11 12 13 14 15 11 H 0.000000 12 H 1.810944 0.000000 13 C 3.427637 2.755291 0.000000 14 C 2.136989 2.148128 1.439651 0.000000 15 H 4.280656 3.826901 1.090357 2.165008 0.000000 16 H 2.490277 3.101615 2.164996 1.090360 2.429999 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3351120 3.7316083 2.3906533 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4965243051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000377 0.000000 -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) = 0.106576603170 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-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=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.90D-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 -0.018577842 -0.002838490 -0.007355257 2 1 0.000180815 0.000094133 0.000199949 3 1 0.000203833 0.000099555 -0.000003248 4 6 -0.018591288 0.002851216 -0.007359738 5 1 0.000205712 -0.000099090 -0.000001601 6 1 0.000177335 -0.000094794 0.000199361 7 6 0.017291003 -0.007004475 0.006936790 8 1 -0.000504139 -0.000055294 -0.000663668 9 1 0.001225467 -0.000538884 0.000698160 10 6 0.017287585 0.006989631 0.006928508 11 1 0.001226412 0.000538246 0.000699817 12 1 -0.000504153 0.000054041 -0.000664076 13 6 0.000420169 -0.003230337 0.000645136 14 6 0.000420581 0.003234199 0.000638246 15 1 -0.000230274 0.000234631 -0.000448827 16 1 -0.000231214 -0.000234288 -0.000449554 ------------------------------------------------------------------- Cartesian Forces: Max 0.018591288 RMS 0.005838130 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 = 0.000010743 at pt 45 Maximum DWI gradient std dev = 0.011144846 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.78342 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552274 0.672435 -0.276927 2 1 0 -1.297739 1.251980 -1.155875 3 1 0 -1.989050 1.255216 0.523998 4 6 0 -1.552427 -0.671517 -0.277503 5 1 0 -1.989609 -1.254888 0.522781 6 1 0 -1.297878 -1.250351 -1.156918 7 6 0 0.420521 -1.434525 0.537212 8 1 0 0.000426 -1.034488 1.454169 9 1 0 0.280761 -2.500766 0.430096 10 6 0 0.421735 1.434489 0.536813 11 1 0 0.282763 2.500791 0.429297 12 1 0 0.001369 1.035114 1.453929 13 6 0 1.231610 -0.723300 -0.275447 14 6 0 1.232186 0.722339 -0.275665 15 1 0 1.805289 -1.213347 -1.062906 16 1 0 1.806218 1.211675 -1.063310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083149 0.000000 3 H 1.082538 1.816561 0.000000 4 C 1.343952 2.129847 2.131981 0.000000 5 H 2.131987 3.095313 2.510105 1.082545 0.000000 6 H 2.129838 2.502332 3.095330 1.083151 1.816564 7 C 2.999003 3.610578 3.611221 2.266818 2.416858 8 H 2.884641 3.704794 3.172693 2.354100 2.208234 9 H 3.732171 4.369219 4.389563 2.684665 2.591405 10 C 2.267071 2.419730 2.417475 2.999281 3.612136 11 H 2.684958 2.563257 2.592597 3.732429 4.390620 12 H 2.353977 2.923319 2.207937 2.885261 3.174136 13 C 3.114175 3.327836 3.863456 2.784520 3.360954 14 C 2.784907 2.730533 3.361514 3.113986 3.863535 15 H 3.930288 3.964248 4.796777 3.490658 4.113074 16 H 3.491224 3.105599 4.114062 3.929937 4.796658 6 7 8 9 10 6 H 0.000000 7 C 2.420102 0.000000 8 H 2.924033 1.085043 0.000000 9 H 2.564031 1.080684 1.810327 0.000000 10 C 3.610285 2.869014 2.667375 3.939225 0.000000 11 H 4.368704 3.939204 3.691649 5.001557 1.080682 12 H 3.705121 2.667428 2.069602 3.691713 1.085039 13 C 2.730034 1.350601 2.145745 2.135718 2.443709 14 C 3.327062 2.443692 2.756084 3.433907 1.350595 15 H 3.104811 2.127646 3.102447 2.492125 3.388857 16 H 3.963048 3.388835 3.826726 4.282465 2.127636 11 12 13 14 15 11 H 0.000000 12 H 1.810321 0.000000 13 C 3.433910 2.756131 0.000000 14 C 2.135711 2.145748 1.445639 0.000000 15 H 4.282472 3.826769 1.090570 2.166812 0.000000 16 H 2.492109 3.102442 2.166802 1.090573 2.425022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3077731 3.6791013 2.3650087 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2263104668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000402 0.000000 -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) = 0.103394220405 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-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 -0.019254259 -0.002081310 -0.007592894 2 1 -0.000076187 0.000087127 0.000088425 3 1 -0.000079081 0.000093804 -0.000106335 4 6 -0.019265555 0.002094681 -0.007597929 5 1 -0.000077358 -0.000093363 -0.000105176 6 1 -0.000079338 -0.000087403 0.000087632 7 6 0.017519754 -0.007288501 0.007305625 8 1 -0.000293130 -0.000180291 -0.000528026 9 1 0.001538045 -0.000615744 0.000828827 10 6 0.017517150 0.007274007 0.007297394 11 1 0.001538776 0.000614838 0.000829850 12 1 -0.000293259 0.000179273 -0.000528484 13 6 0.000807973 -0.002652878 0.000421972 14 6 0.000808101 0.002655509 0.000416287 15 1 -0.000155429 0.000227709 -0.000408314 16 1 -0.000156202 -0.000227459 -0.000408856 ------------------------------------------------------------------- Cartesian Forces: Max 0.019265555 RMS 0.005979874 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007654726 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.04460 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570378 0.670496 -0.284044 2 1 0 -1.299634 1.253229 -1.155785 3 1 0 -1.991395 1.256514 0.522665 4 6 0 -1.570541 -0.669565 -0.284625 5 1 0 -1.991937 -1.256182 0.521461 6 1 0 -1.299806 -1.251600 -1.156836 7 6 0 0.436944 -1.441304 0.543983 8 1 0 -0.002185 -1.036796 1.449657 9 1 0 0.299260 -2.507815 0.439749 10 6 0 0.438155 1.441255 0.543576 11 1 0 0.301269 2.507829 0.438958 12 1 0 -0.001244 1.037413 1.449412 13 6 0 1.232428 -0.725658 -0.275051 14 6 0 1.233003 0.724700 -0.275274 15 1 0 1.804007 -1.210955 -1.067288 16 1 0 1.804929 1.209286 -1.067697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082964 0.000000 3 H 1.082337 1.815417 0.000000 4 C 1.340061 2.128250 2.130403 0.000000 5 H 2.130408 3.096705 2.512696 1.082344 0.000000 6 H 2.128245 2.504830 3.096717 1.082966 1.815419 7 C 3.028971 3.628419 3.629808 2.304813 2.436029 8 H 2.894787 3.703500 3.174199 2.366924 2.206533 9 H 3.757802 4.387213 4.407283 2.720300 2.612057 10 C 2.305044 2.437846 2.436654 3.029247 3.630703 11 H 2.720586 2.584592 2.613256 3.758068 4.408331 12 H 2.366787 2.918809 2.206257 2.895401 3.175615 13 C 3.131300 3.332120 3.867608 2.803546 3.363393 14 C 2.803918 2.732927 3.363967 3.131121 3.867676 15 H 3.942055 3.963915 4.798065 3.506171 4.115259 16 H 3.506722 3.106123 4.116256 3.941710 4.797931 6 7 8 9 10 6 H 0.000000 7 C 2.438252 0.000000 8 H 2.919549 1.084761 0.000000 9 H 2.585376 1.080401 1.809607 0.000000 10 C 3.628137 2.882560 2.674999 3.952876 0.000000 11 H 4.386719 3.952859 3.698373 5.015644 1.080399 12 H 3.703832 2.675042 2.074209 3.698427 1.084758 13 C 2.732465 1.347502 2.143757 2.134906 2.448782 14 C 3.331371 2.448768 2.757525 3.439809 1.347497 15 H 3.105371 2.125586 3.102849 2.493445 3.390376 16 H 3.962737 3.390357 3.827221 4.284422 2.125578 11 12 13 14 15 11 H 0.000000 12 H 1.809601 0.000000 13 C 3.439812 2.757560 0.000000 14 C 2.134902 2.143758 1.450358 0.000000 15 H 4.284431 3.827253 1.090804 2.167969 0.000000 16 H 2.493435 3.102844 2.167961 1.090806 2.420241 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2796336 3.6248088 2.3384876 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9294146243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000421 0.000000 -0.000025 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) = 0.100214410665 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-09 Max=3.24D-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 -0.018864463 -0.001440478 -0.007402480 2 1 -0.000308139 0.000074304 -0.000014213 3 1 -0.000332372 0.000082167 -0.000197452 4 6 -0.018873874 0.001453590 -0.007407363 5 1 -0.000330872 -0.000081719 -0.000196660 6 1 -0.000310835 -0.000074267 -0.000015083 7 6 0.016866821 -0.007043694 0.007174800 8 1 -0.000087219 -0.000288494 -0.000377480 9 1 0.001750418 -0.000639155 0.000896607 10 6 0.016864889 0.007030169 0.007167137 11 1 0.001751001 0.000638062 0.000897186 12 1 -0.000087322 0.000287629 -0.000377947 13 6 0.001064066 -0.002056616 0.000274923 14 6 0.001063865 0.002058328 0.000270336 15 1 -0.000082664 0.000211396 -0.000345956 16 1 -0.000083300 -0.000211221 -0.000346355 ------------------------------------------------------------------- Cartesian Forces: Max 0.018873874 RMS 0.005804987 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= -0.0001471623 Current lowest Hessian eigenvalue = 0.0000208545 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003504 at pt 34 Maximum DWI gradient std dev = 0.005489389 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.30581 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588505 0.669105 -0.291131 2 1 0 -1.304063 1.254270 -1.156643 3 1 0 -1.996413 1.257618 0.520222 4 6 0 -1.588676 -0.668162 -0.291716 5 1 0 -1.996939 -1.257282 0.519026 6 1 0 -1.304265 -1.252638 -1.157703 7 6 0 0.453103 -1.447967 0.550779 8 1 0 -0.002609 -1.040371 1.446474 9 1 0 0.320398 -2.515228 0.450273 10 6 0 0.454313 1.447905 0.550365 11 1 0 0.322414 2.515229 0.449487 12 1 0 -0.001669 1.040978 1.446224 13 6 0 1.233502 -0.727517 -0.274775 14 6 0 1.234077 0.726560 -0.275001 15 1 0 1.803442 -1.208656 -1.071064 16 1 0 1.804357 1.206988 -1.071478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082791 0.000000 3 H 1.082141 1.814176 0.000000 4 C 1.337267 2.127169 2.129347 0.000000 5 H 2.129351 3.097714 2.514900 1.082147 0.000000 6 H 2.127166 2.506908 3.097723 1.082791 1.814178 7 C 3.059243 3.647603 3.649829 2.342383 2.457656 8 H 2.908031 3.706127 3.180244 2.382321 2.210104 9 H 3.785970 4.407966 4.427965 2.758037 2.637652 10 C 2.342595 2.458304 2.458287 3.059517 3.650706 11 H 2.758315 2.610575 2.638853 3.786242 4.429003 12 H 2.382172 2.918329 2.209846 2.908641 3.181634 13 C 3.148737 3.338324 3.873646 2.822853 3.368460 14 C 2.823213 2.738234 3.369046 3.148565 3.873702 15 H 3.954691 3.966095 4.801416 3.522213 4.119908 16 H 3.522751 3.109946 4.120913 3.954351 4.801268 6 7 8 9 10 6 H 0.000000 7 C 2.458741 0.000000 8 H 2.919093 1.084471 0.000000 9 H 2.611370 1.080166 1.808854 0.000000 10 C 3.647331 2.895873 2.683898 3.966658 0.000000 11 H 4.407490 3.966645 3.707009 5.030458 1.080164 12 H 3.706464 2.683932 2.081350 3.707055 1.084469 13 C 2.737805 1.345218 2.142089 2.134331 2.453661 14 C 3.337599 2.453651 2.759513 3.445290 1.345214 15 H 3.109225 2.123925 3.102924 2.494197 3.392123 16 H 3.964937 3.392108 3.828294 4.286346 2.123919 11 12 13 14 15 11 H 0.000000 12 H 1.808848 0.000000 13 C 3.445293 2.759540 0.000000 14 C 2.134328 2.142089 1.454076 0.000000 15 H 4.286355 3.828318 1.091056 2.168629 0.000000 16 H 2.494190 3.102920 2.168622 1.091057 2.415644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2515621 3.5695564 2.3115286 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6144259679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971545351788E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017904153 -0.000978651 -0.006982294 2 1 -0.000483088 0.000060740 -0.000094654 3 1 -0.000525560 0.000069575 -0.000263370 4 6 -0.017911838 0.000991039 -0.006986674 5 1 -0.000524287 -0.000069118 -0.000262851 6 1 -0.000485336 -0.000060476 -0.000095521 7 6 0.015789681 -0.006505963 0.006757520 8 1 0.000078214 -0.000366347 -0.000242196 9 1 0.001863537 -0.000621272 0.000910389 10 6 0.015788323 0.006493666 0.006750698 11 1 0.001863995 0.000620068 0.000910654 12 1 0.000078172 0.000365603 -0.000242642 13 6 0.001210039 -0.001549384 0.000204003 14 6 0.001209579 0.001550407 0.000200362 15 1 -0.000023377 0.000192022 -0.000281566 16 1 -0.000023901 -0.000191909 -0.000281859 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911838 RMS 0.005466239 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004116841 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56705 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606614 0.668088 -0.298162 2 1 0 -1.310619 1.255138 -1.158310 3 1 0 -2.003726 1.258563 0.516867 4 6 0 -1.606792 -0.667133 -0.298751 5 1 0 -2.004237 -1.258222 0.515677 6 1 0 -1.310847 -1.253501 -1.159380 7 6 0 0.469024 -1.454417 0.557518 8 1 0 -0.001209 -1.045005 1.444476 9 1 0 0.343733 -2.522789 0.461385 10 6 0 0.470233 1.454343 0.557097 11 1 0 0.345754 2.522776 0.460601 12 1 0 -0.000269 1.045604 1.444221 13 6 0 1.234779 -0.728985 -0.274548 14 6 0 1.235354 0.728029 -0.274777 15 1 0 1.803473 -1.206438 -1.074300 16 1 0 1.804382 1.204771 -1.074717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082633 0.000000 3 H 1.081957 1.812906 0.000000 4 C 1.335221 2.126425 2.128637 0.000000 5 H 2.128640 3.098438 2.516785 1.081962 0.000000 6 H 2.126425 2.508639 3.098444 1.082633 1.812907 7 C 3.089578 3.667818 3.671023 2.379501 2.481384 8 H 2.923832 3.712102 3.190134 2.399900 2.218164 9 H 3.816080 4.430917 4.451098 2.797466 2.667404 10 C 2.379697 2.480673 2.482020 3.089849 3.671883 11 H 2.797736 2.640332 2.668606 3.816355 4.452127 12 H 2.399741 2.921317 2.217922 2.924437 3.191503 13 C 3.166368 3.346167 3.881314 2.842347 3.375763 14 C 2.842696 2.745989 3.376360 3.166203 3.881361 15 H 3.967988 3.970388 4.806538 3.538677 4.126665 16 H 3.539203 3.116530 4.127678 3.967651 4.806378 6 7 8 9 10 6 H 0.000000 7 C 2.481138 0.000000 8 H 2.922103 1.084174 0.000000 9 H 2.641137 1.079981 1.808121 0.000000 10 C 3.667555 2.908761 2.693778 3.980294 0.000000 11 H 4.430455 3.980283 3.717183 5.045566 1.079979 12 H 3.712444 2.693805 2.090609 3.717221 1.084172 13 C 2.745589 1.343490 2.140696 2.133845 2.458268 14 C 3.345463 2.458261 2.761986 3.450325 1.343487 15 H 3.115837 2.122516 3.102768 2.494383 3.393927 16 H 3.969247 3.393914 3.829881 4.288101 2.122512 11 12 13 14 15 11 H 0.000000 12 H 1.808115 0.000000 13 C 3.450327 2.762006 0.000000 14 C 2.133843 2.140695 1.457014 0.000000 15 H 4.288111 3.829899 1.091319 2.168906 0.000000 16 H 2.494380 3.102765 2.168901 1.091320 2.411209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2241368 3.5139180 2.2844270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2880051447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942765781657E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016664029 -0.000663688 -0.006450019 2 1 -0.000597200 0.000048312 -0.000150708 3 1 -0.000655873 0.000057691 -0.000303042 4 6 -0.016670152 0.000675135 -0.006453781 5 1 -0.000654799 -0.000057231 -0.000302713 6 1 -0.000599051 -0.000047902 -0.000151528 7 6 0.014528877 -0.005834982 0.006200449 8 1 0.000197022 -0.000412309 -0.000133030 9 1 0.001889746 -0.000575013 0.000883124 10 6 0.014527997 0.005823984 0.006194552 11 1 0.001890094 0.000573765 0.000883174 12 1 0.000197043 0.000411670 -0.000133440 13 6 0.001285591 -0.001148552 0.000184350 14 6 0.001284961 0.001149054 0.000181496 15 1 0.000020106 0.000172406 -0.000224334 16 1 0.000019668 -0.000172341 -0.000224550 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670152 RMS 0.005050724 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003250988 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82830 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624697 0.667329 -0.305125 2 1 0 -1.318913 1.255863 -1.160646 3 1 0 -2.012983 1.259375 0.512786 4 6 0 -1.624882 -0.666361 -0.305718 5 1 0 -2.013481 -1.259028 0.511600 6 1 0 -1.319163 -1.254220 -1.161726 7 6 0 0.484738 -1.460601 0.564156 8 1 0 0.001687 -1.050483 1.443500 9 1 0 0.368802 -2.530311 0.472830 10 6 0 0.485946 1.460515 0.563729 11 1 0 0.370827 2.530281 0.472046 12 1 0 0.002627 1.051074 1.443240 13 6 0 1.236236 -0.730148 -0.274322 14 6 0 1.236810 0.729192 -0.274554 15 1 0 1.803987 -1.204288 -1.077079 16 1 0 1.804891 1.202622 -1.077499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082493 0.000000 3 H 1.081786 1.811662 0.000000 4 C 1.333690 2.125903 2.128152 0.000000 5 H 2.128155 3.098953 2.518403 1.081791 0.000000 6 H 2.125903 2.510083 3.098956 1.082493 1.811662 7 C 3.119848 3.688804 3.693172 2.416194 2.506889 8 H 2.941716 3.720859 3.203212 2.419305 2.229984 9 H 3.847617 4.455529 4.476183 2.838172 2.700543 10 C 2.416375 2.504569 2.507528 3.120118 3.694018 11 H 2.838433 2.673022 2.701742 3.847895 4.477204 12 H 2.419138 2.927222 2.229758 2.942316 3.204562 13 C 3.184152 3.355383 3.890393 2.862000 3.384973 14 C 2.862339 2.755768 3.385579 3.183994 3.890430 15 H 3.981801 3.976409 4.813166 3.555489 4.135210 16 H 3.556006 3.125364 4.136228 3.981468 4.812995 6 7 8 9 10 6 H 0.000000 7 C 2.505059 0.000000 8 H 2.928029 1.083873 0.000000 9 H 2.673838 1.079843 1.807447 0.000000 10 C 3.688549 2.921116 2.704369 3.993579 0.000000 11 H 4.455079 3.993570 3.728520 5.060593 1.079842 12 H 3.721204 2.704392 2.101558 3.728552 1.083872 13 C 2.755395 1.342146 2.139541 2.133370 2.462573 14 C 3.354697 2.462568 2.764865 3.454907 1.342143 15 H 3.124696 2.121266 3.102461 2.494056 3.395682 16 H 3.975284 3.395672 3.831901 4.289599 2.121262 11 12 13 14 15 11 H 0.000000 12 H 1.807441 0.000000 13 C 3.454909 2.764880 0.000000 14 C 2.133369 2.139540 1.459340 0.000000 15 H 4.289609 3.831914 1.091591 2.168889 0.000000 16 H 2.494055 3.102458 2.168885 1.091592 2.406910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977098 3.4582551 2.2573626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9549011734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916117093912E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015310726 -0.000451813 -0.005873929 2 1 -0.000659089 0.000037583 -0.000185171 3 1 -0.000732294 0.000046907 -0.000320779 4 6 -0.015315477 0.000462247 -0.005877091 5 1 -0.000731389 -0.000046455 -0.000320575 6 1 -0.000660594 -0.000037090 -0.000185925 7 6 0.013212283 -0.005126385 0.005592287 8 1 0.000275619 -0.000430263 -0.000050428 9 1 0.001845938 -0.000511757 0.000827687 10 6 0.013211791 0.005116650 0.005587293 11 1 0.001846193 0.000510530 0.000827591 12 1 0.000275690 0.000429713 -0.000050791 13 6 0.001322270 -0.000842905 0.000193354 14 6 0.001321554 0.000843012 0.000191137 15 1 0.000049303 0.000153597 -0.000177251 16 1 0.000048928 -0.000153570 -0.000177409 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315477 RMS 0.004607680 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 = 0.002726401 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.08957 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642771 0.666750 -0.312018 2 1 0 -1.328611 1.256469 -1.163524 3 1 0 -2.023890 1.260070 0.508132 4 6 0 -1.642961 -0.665770 -0.312615 5 1 0 -2.024375 -1.259717 0.506949 6 1 0 -1.328881 -1.254817 -1.164614 7 6 0 0.500274 -1.466489 0.570673 8 1 0 0.005827 -1.056602 1.443395 9 1 0 0.395150 -2.537639 0.484397 10 6 0 0.501482 1.466392 0.570240 11 1 0 0.397179 2.537593 0.483610 12 1 0 0.006769 1.057186 1.443131 13 6 0 1.237872 -0.731071 -0.274067 14 6 0 1.238445 0.730115 -0.274302 15 1 0 1.804886 -1.202197 -1.079491 16 1 0 1.805785 1.200531 -1.079912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082371 0.000000 3 H 1.081631 1.810486 0.000000 4 C 1.332519 2.125526 2.127813 0.000000 5 H 2.127816 3.099316 2.519788 1.081636 0.000000 6 H 2.125527 2.511287 3.099318 1.082371 1.810486 7 C 3.149999 3.710358 3.716105 2.452510 2.533904 8 H 2.961299 3.731896 3.218919 2.440251 2.244974 9 H 3.880143 4.481323 4.502767 2.879761 2.736366 10 C 2.452678 2.529673 2.534546 3.150266 3.716938 11 H 2.880013 2.707892 2.737560 3.880422 4.503779 12 H 2.440076 2.935576 2.244763 2.961896 3.220252 13 C 3.202100 3.365751 3.900713 2.881830 3.395837 14 C 2.882160 2.767226 3.396451 3.201946 3.900741 15 H 3.996038 3.983830 4.821082 3.572605 4.145280 16 H 3.573112 3.136010 4.146304 3.995707 4.820900 6 7 8 9 10 6 H 0.000000 7 C 2.530184 0.000000 8 H 2.936401 1.083573 0.000000 9 H 2.708718 1.079749 1.806854 0.000000 10 C 3.710111 2.932881 2.715432 4.006362 0.000000 11 H 4.480882 4.006355 3.740665 5.075232 1.079748 12 H 3.732246 2.715450 2.113788 3.740693 1.083572 13 C 2.766877 1.341073 2.138593 2.132870 2.466570 14 C 3.365082 2.466566 2.768066 3.459044 1.341070 15 H 3.135365 2.120119 3.102059 2.493292 3.397329 16 H 3.982718 3.397321 3.834264 4.290790 2.120116 11 12 13 14 15 11 H 0.000000 12 H 1.806849 0.000000 13 C 3.459046 2.768076 0.000000 14 C 2.132870 2.138592 1.461186 0.000000 15 H 4.290799 3.834275 1.091867 2.168644 0.000000 16 H 2.493293 3.102057 2.168640 1.091868 2.402729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1724845 3.4027756 2.2304350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6183420342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000438 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891731194675E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013938418 -0.000308743 -0.005293035 2 1 -0.000680844 0.000028640 -0.000202460 3 1 -0.000766935 0.000037311 -0.000322163 4 6 -0.013941997 0.000318160 -0.005295669 5 1 -0.000766169 -0.000036873 -0.000322045 6 1 -0.000682058 -0.000028110 -0.000203134 7 6 0.011908173 -0.004432400 0.004982497 8 1 0.000323829 -0.000425791 0.000009628 9 1 0.001749513 -0.000440521 0.000754928 10 6 0.011907977 0.004423851 0.004978321 11 1 0.001749690 0.000439351 0.000754747 12 1 0.000323938 0.000425321 0.000009311 13 6 0.001340200 -0.000614691 0.000215683 14 6 0.001339450 0.000614495 0.000213977 15 1 0.000066987 0.000135866 -0.000140234 16 1 0.000066665 -0.000135867 -0.000140352 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941997 RMS 0.004164553 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002441984 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35085 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660864 0.666299 -0.318843 2 1 0 -1.339446 1.256975 -1.166836 3 1 0 -2.036220 1.260660 0.503027 4 6 0 -1.661057 -0.665307 -0.319442 5 1 0 -2.036694 -1.260300 0.501846 6 1 0 -1.339734 -1.255314 -1.167936 7 6 0 0.515658 -1.472065 0.577062 8 1 0 0.011041 -1.063171 1.444043 9 1 0 0.422347 -2.544651 0.495909 10 6 0 0.516866 1.471957 0.576624 11 1 0 0.424378 2.544586 0.495119 12 1 0 0.011985 1.063749 1.443775 13 6 0 1.239705 -0.731805 -0.273762 14 6 0 1.240277 0.730849 -0.273999 15 1 0 1.806089 -1.200161 -1.081617 16 1 0 1.806983 1.198495 -1.082040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082266 0.000000 3 H 1.081493 1.809406 0.000000 4 C 1.331606 2.125247 2.127569 0.000000 5 H 2.127572 3.099569 2.520960 1.081497 0.000000 6 H 2.125248 2.512289 3.099570 1.082265 1.809406 7 C 3.180015 3.732325 3.739699 2.488508 2.562227 8 H 2.982298 3.744807 3.236816 2.462538 2.262701 9 H 3.913283 4.507881 4.530452 2.921867 2.774252 10 C 2.488665 2.555732 2.562872 3.180280 3.740520 11 H 2.922110 2.744287 2.775441 3.913562 4.531455 12 H 2.462358 2.946012 2.262504 2.982891 3.238135 13 C 3.220253 3.377106 3.912161 2.901885 3.408177 14 C 2.902206 2.780097 3.408798 3.220103 3.912180 15 H 4.010644 3.992389 4.830122 3.589998 4.156676 16 H 3.590497 3.148114 4.157705 4.010314 4.829930 6 7 8 9 10 6 H 0.000000 7 C 2.556263 0.000000 8 H 2.946854 1.083277 0.000000 9 H 2.745122 1.079691 1.806354 0.000000 10 C 3.732085 2.944022 2.726747 4.018530 0.000000 11 H 4.507448 4.018524 3.753295 5.089238 1.079691 12 H 3.745160 2.726762 2.126920 3.753318 1.083277 13 C 2.779769 1.340198 2.137820 2.132341 2.470267 14 C 3.376452 2.470265 2.771498 3.462754 1.340196 15 H 3.147490 2.119047 3.101601 2.492184 3.398835 16 H 3.991289 3.398828 3.836879 4.291653 2.119045 11 12 13 14 15 11 H 0.000000 12 H 1.806349 0.000000 13 C 3.462756 2.771505 0.000000 14 C 2.132341 2.137819 1.462654 0.000000 15 H 4.291661 3.836887 1.092144 2.168223 0.000000 16 H 2.492185 3.101599 2.168220 1.092145 2.398657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1485778 3.3475841 2.2036929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2804550503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869629815543E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012599576 -0.000211149 -0.004729209 2 1 -0.000673925 0.000021386 -0.000206905 3 1 -0.000771039 0.000028957 -0.000312325 4 6 -0.012602183 0.000219591 -0.004731401 5 1 -0.000770390 -0.000028538 -0.000312265 6 1 -0.000674889 -0.000020849 -0.000207498 7 6 0.010652646 -0.003778739 0.004397081 8 1 0.000350705 -0.000404521 0.000052205 9 1 0.001616349 -0.000368011 0.000673198 10 6 0.010652664 0.003771272 0.004393618 11 1 0.001616465 0.000366929 0.000672975 12 1 0.000350836 0.000404118 0.000051932 13 6 0.001350691 -0.000446685 0.000241909 14 6 0.001349949 0.000446260 0.000240600 15 1 0.000075988 0.000119183 -0.000111912 16 1 0.000075708 -0.000119205 -0.000112003 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602183 RMS 0.003736349 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326701 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61214 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679009 0.665943 -0.325602 2 1 0 -1.351212 1.257397 -1.170490 3 1 0 -2.049808 1.261152 0.497561 4 6 0 -1.679206 -0.664939 -0.326205 5 1 0 -2.050271 -1.260786 0.496381 6 1 0 -1.351516 -1.255726 -1.171599 7 6 0 0.530911 -1.477315 0.583323 8 1 0 0.017230 -1.070013 1.445358 9 1 0 0.449985 -2.551249 0.507221 10 6 0 0.532119 1.477196 0.582880 11 1 0 0.452018 2.551166 0.506426 12 1 0 0.018176 1.070584 1.445085 13 6 0 1.241767 -0.732390 -0.273391 14 6 0 1.242338 0.731433 -0.273630 15 1 0 1.807529 -1.198182 -1.083533 16 1 0 1.808418 1.196516 -1.083958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082176 0.000000 3 H 1.081370 1.808437 0.000000 4 C 1.330882 2.125035 2.127384 0.000000 5 H 2.127387 3.099740 2.521938 1.081374 0.000000 6 H 2.125036 2.513123 3.099739 1.082175 1.808437 7 C 3.209899 3.754583 3.763864 2.524245 2.591708 8 H 3.004508 3.759273 3.256577 2.486044 2.282874 9 H 3.946711 4.534843 4.558888 2.964155 2.813662 10 C 2.524393 2.582548 2.592355 3.210162 3.764673 11 H 2.964390 2.781641 2.814844 3.946989 4.559882 12 H 2.485861 2.958269 2.282691 3.005098 3.257882 13 C 3.238672 3.389333 3.924672 2.922229 3.421881 14 C 2.922543 2.794190 3.422509 3.238524 3.924682 15 H 4.025590 4.001884 4.840169 3.607661 4.169253 16 H 3.608152 3.161401 4.170287 4.025261 4.839968 6 7 8 9 10 6 H 0.000000 7 C 2.583096 0.000000 8 H 2.959125 1.082991 0.000000 9 H 2.782484 1.079664 1.805945 0.000000 10 C 3.754350 2.954512 2.738111 4.029992 0.000000 11 H 4.534416 4.029987 3.766108 5.102415 1.079663 12 H 3.759629 2.738124 2.140597 3.766128 1.082991 13 C 2.793882 1.339473 2.137190 2.131788 2.473676 14 C 3.388692 2.473674 2.775071 3.466057 1.339471 15 H 3.160796 2.118036 3.101111 2.490826 3.400184 16 H 4.000794 3.400180 3.839655 4.292194 2.118034 11 12 13 14 15 11 H 0.000000 12 H 1.805941 0.000000 13 C 3.466058 2.775077 0.000000 14 C 2.131788 2.137189 1.463824 0.000000 15 H 4.292202 3.839661 1.092419 2.167672 0.000000 16 H 2.490827 3.101110 2.167670 1.092419 2.394699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260620 3.2927201 2.1771556 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9426214360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849764867534E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011322848 -0.000143870 -0.004194315 2 1 -0.000647612 0.000015654 -0.000202208 3 1 -0.000753654 0.000021869 -0.000295317 4 6 -0.011324668 0.000151402 -0.004196150 5 1 -0.000753106 -0.000021476 -0.000295296 6 1 -0.000648365 -0.000015130 -0.000202723 7 6 0.009464388 -0.003176281 0.003848896 8 1 0.000363076 -0.000371384 0.000081868 9 1 0.001460103 -0.000298881 0.000588575 10 6 0.009464543 0.003169788 0.003846040 11 1 0.001460171 0.000297908 0.000588339 12 1 0.000363217 0.000371033 0.000081637 13 6 0.001358992 -0.000324317 0.000266487 14 6 0.001358287 0.000323721 0.000265475 15 1 0.000078861 0.000103429 -0.000090617 16 1 0.000078615 -0.000103465 -0.000090691 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324668 RMS 0.003331062 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 = 0.002320663 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87343 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697244 0.665659 -0.332298 2 1 0 -1.363754 1.257749 -1.174410 3 1 0 -2.064534 1.261555 0.491800 4 6 0 -1.697443 -0.664642 -0.332904 5 1 0 -2.064987 -1.261181 0.490620 6 1 0 -1.364071 -1.256068 -1.175528 7 6 0 0.546046 -1.482222 0.589455 8 1 0 0.024351 -1.076956 1.447286 9 1 0 0.477682 -2.557357 0.518212 10 6 0 0.547254 1.482093 0.589008 11 1 0 0.479717 2.557256 0.517412 12 1 0 0.025300 1.077521 1.447008 13 6 0 1.244098 -0.732857 -0.272945 14 6 0 1.244668 0.731899 -0.273185 15 1 0 1.809156 -1.196269 -1.085304 16 1 0 1.810040 1.194602 -1.085730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082099 0.000000 3 H 1.081264 1.807585 0.000000 4 C 1.330301 2.124869 2.127235 0.000000 5 H 2.127238 3.099848 2.522736 1.081267 0.000000 6 H 2.124870 2.513817 3.099848 1.082098 1.807584 7 C 3.239656 3.777036 3.788532 2.559771 2.622236 8 H 3.027790 3.775046 3.277961 2.510708 2.305315 9 H 3.980138 4.561895 4.587772 3.006316 2.854120 10 C 2.559910 2.609966 2.622885 3.239917 3.789331 11 H 3.006544 2.819462 2.855296 3.980414 4.588758 12 H 2.510522 2.972168 2.305146 3.028376 3.279253 13 C 3.257432 3.402358 3.938218 2.942943 3.436889 14 C 2.943251 2.809375 3.437522 3.257286 3.938221 15 H 4.040870 4.012168 4.851147 3.625599 4.182909 16 H 3.626083 3.175660 4.183947 4.040541 4.850936 6 7 8 9 10 6 H 0.000000 7 C 2.610529 0.000000 8 H 2.973037 1.082719 0.000000 9 H 2.820313 1.079660 1.805623 0.000000 10 C 3.776808 2.964316 2.749327 4.040670 0.000000 11 H 4.561474 4.040666 3.778826 5.114614 1.079659 12 H 3.775405 2.749338 2.154477 3.778843 1.082718 13 C 2.809085 1.338865 2.136675 2.131226 2.476804 14 C 3.401728 2.476803 2.778696 3.468974 1.338863 15 H 3.175072 2.117081 3.100609 2.489306 3.401373 16 H 4.011088 3.401369 3.842503 4.292436 2.117080 11 12 13 14 15 11 H 0.000000 12 H 1.805619 0.000000 13 C 3.468975 2.778700 0.000000 14 C 2.131226 2.136675 1.464756 0.000000 15 H 4.292442 3.842508 1.092688 2.167029 0.000000 16 H 2.489308 3.100608 2.167027 1.092689 2.390871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1049925 3.2381858 2.1508271 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6057506877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832043117994E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010123189 -0.000097113 -0.003694481 2 1 -0.000608902 0.000011229 -0.000191287 3 1 -0.000721589 0.000016039 -0.000274080 4 6 -0.010124387 0.000103804 -0.003696030 5 1 -0.000721129 -0.000015673 -0.000274087 6 1 -0.000609476 -0.000010731 -0.000191729 7 6 0.008352704 -0.002628551 0.003343829 8 1 0.000365484 -0.000330464 0.000102052 9 1 0.001292070 -0.000236117 0.000505395 10 6 0.008352931 0.002622927 0.003341481 11 1 0.001292101 0.000235260 0.000505166 12 1 0.000365626 0.000330156 0.000101859 13 6 0.001366687 -0.000235724 0.000286059 14 6 0.001366034 0.000235003 0.000285264 15 1 0.000077626 0.000088509 -0.000074675 16 1 0.000077411 -0.000088555 -0.000074737 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124387 RMS 0.002952781 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 = 0.002372528 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13471 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715604 0.665429 -0.338934 2 1 0 -1.376952 1.258044 -1.178529 3 1 0 -2.080313 1.261875 0.485793 4 6 0 -1.715805 -0.664401 -0.339543 5 1 0 -2.080756 -1.261494 0.484613 6 1 0 -1.377281 -1.256352 -1.179656 7 6 0 0.561066 -1.486764 0.595460 8 1 0 0.032397 -1.083834 1.449791 9 1 0 0.505080 -2.562920 0.528781 10 6 0 0.562274 1.486625 0.595009 11 1 0 0.507116 2.562801 0.527976 12 1 0 0.033349 1.084392 1.449510 13 6 0 1.246748 -0.733230 -0.272415 14 6 0 1.247317 0.732270 -0.272657 15 1 0 1.810932 -1.194436 -1.086984 16 1 0 1.811812 1.192767 -1.087412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082034 0.000000 3 H 1.081173 1.806848 0.000000 4 C 1.329830 2.124738 2.127107 0.000000 5 H 2.127110 3.099911 2.523369 1.081176 0.000000 6 H 2.124739 2.514396 3.099910 1.082033 1.806846 7 C 3.269290 3.799595 3.813650 2.595121 2.653724 8 H 3.052043 3.791928 3.300786 2.536504 2.329924 9 H 4.013304 4.588760 4.616835 3.048064 2.895204 10 C 2.595254 2.637855 2.654375 3.269548 3.814439 11 H 3.048285 2.857317 2.896373 4.013577 4.617812 12 H 2.536316 2.987589 2.329767 3.052626 3.302066 13 C 3.276614 3.416140 3.952804 2.964113 3.453178 14 C 2.964416 2.825566 3.453816 3.276470 3.952798 15 H 4.056492 4.023138 4.863011 3.643828 4.197576 16 H 3.644306 3.190733 4.198617 4.056163 4.862791 6 7 8 9 10 6 H 0.000000 7 C 2.638430 0.000000 8 H 2.988469 1.082463 0.000000 9 H 2.858174 1.079672 1.805377 0.000000 10 C 3.799372 2.973390 2.760196 4.050491 0.000000 11 H 4.588343 4.050487 3.791181 5.125722 1.079672 12 H 3.792291 2.760205 2.168226 3.791195 1.082463 13 C 2.825291 1.338351 2.136251 2.130670 2.479654 14 C 3.415520 2.479653 2.782282 3.471527 1.338349 15 H 3.190160 2.116185 3.100105 2.487709 3.402401 16 H 4.022065 3.402398 3.845339 4.292413 2.116184 11 12 13 14 15 11 H 0.000000 12 H 1.805374 0.000000 13 C 3.471527 2.782286 0.000000 14 C 2.130670 2.136251 1.465500 0.000000 15 H 4.292419 3.845343 1.092949 2.166330 0.000000 16 H 2.487710 3.100104 2.166328 1.092949 2.387203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854236 3.1839657 2.1247062 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2704849211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816341969634E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009007601 -0.000064489 -0.003232512 2 1 -0.000562885 0.000007879 -0.000176372 3 1 -0.000679831 0.000011392 -0.000250671 4 6 -0.009008318 0.000070414 -0.003233833 5 1 -0.000679448 -0.000011055 -0.000250699 6 1 -0.000563310 -0.000007413 -0.000176747 7 6 0.007321982 -0.002135773 0.002884061 8 1 0.000360654 -0.000285117 0.000115074 9 1 0.001121430 -0.000181415 0.000426741 10 6 0.007322227 0.002130920 0.002882134 11 1 0.001121435 0.000180676 0.000426531 12 1 0.000360788 0.000284842 0.000114914 13 6 0.001372884 -0.000171740 0.000298639 14 6 0.001372291 0.000170931 0.000297999 15 1 0.000073945 0.000074387 -0.000062602 16 1 0.000073757 -0.000074439 -0.000062656 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008318 RMS 0.002603406 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 = 0.002440926 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.39600 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734124 0.665242 -0.345508 2 1 0 -1.390712 1.258293 -1.182787 3 1 0 -2.097081 1.262122 0.479578 4 6 0 -1.734326 -0.664202 -0.346119 5 1 0 -2.097514 -1.261732 0.478397 6 1 0 -1.391051 -1.256589 -1.183923 7 6 0 0.575965 -1.490913 0.601336 8 1 0 0.041375 -1.090479 1.452854 9 1 0 0.531847 -2.567896 0.538848 10 6 0 0.577174 1.490763 0.600881 11 1 0 0.533883 2.567759 0.538038 12 1 0 0.042331 1.091030 1.452568 13 6 0 1.249771 -0.733527 -0.271799 14 6 0 1.250339 0.732565 -0.272042 15 1 0 1.812838 -1.192704 -1.088616 16 1 0 1.813713 1.191034 -1.089044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081978 0.000000 3 H 1.081097 1.806219 0.000000 4 C 1.329444 2.124634 2.126991 0.000000 5 H 2.126994 3.099940 2.523855 1.081099 0.000000 6 H 2.124635 2.514882 3.099938 1.081977 1.806218 7 C 3.298792 3.822178 3.839166 2.630317 2.686099 8 H 3.077183 3.809751 3.324904 2.563421 2.356637 9 H 4.045972 4.615190 4.645838 3.089135 2.936538 10 C 2.630444 2.666100 2.686751 3.299048 3.839946 11 H 3.089349 2.894824 2.937700 4.046243 4.646807 12 H 2.563233 3.004444 2.356494 3.077763 3.326174 13 C 3.296304 3.430656 3.968451 2.985828 3.470751 14 C 2.986125 2.842709 3.471395 3.296160 3.968438 15 H 4.072482 4.034723 4.875743 3.662375 4.213211 16 H 3.662847 3.206502 4.214254 4.072152 4.875514 6 7 8 9 10 6 H 0.000000 7 C 2.666685 0.000000 8 H 3.005333 1.082227 0.000000 9 H 2.895687 1.079696 1.805196 0.000000 10 C 3.821960 2.981676 2.770514 4.059386 0.000000 11 H 4.614776 4.059384 3.802914 5.135655 1.079696 12 H 3.810116 2.770522 2.181509 3.802927 1.082227 13 C 2.842448 1.337914 2.135898 2.130134 2.482222 14 C 3.430044 2.482221 2.785740 3.473732 1.337912 15 H 3.205943 2.115353 3.099612 2.486107 3.403272 16 H 4.033655 3.403270 3.848081 4.292175 2.115352 11 12 13 14 15 11 H 0.000000 12 H 1.805192 0.000000 13 C 3.473733 2.785743 0.000000 14 C 2.130135 2.135898 1.466092 0.000000 15 H 4.292180 3.848085 1.093196 2.165609 0.000000 16 H 2.486108 3.099612 2.165607 1.093196 2.383738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674159 3.1300418 2.0987929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9373440849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000289 0.000000 0.000036 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) = 0.802519995823E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007978446 -0.000041745 -0.002809314 2 1 -0.000513212 0.000005377 -0.000159147 3 1 -0.000632045 0.000007802 -0.000226505 4 6 -0.007978803 0.000046975 -0.002810453 5 1 -0.000631728 -0.000007495 -0.000226548 6 1 -0.000513516 -0.000004947 -0.000159463 7 6 0.006374072 -0.001697231 0.002469775 8 1 0.000350090 -0.000238120 0.000122338 9 1 0.000955505 -0.000135429 0.000354803 10 6 0.006374297 0.001693059 0.002468199 11 1 0.000955491 0.000134804 0.000354618 12 1 0.000350211 0.000237872 0.000122206 13 6 0.001375222 -0.000125469 0.000303168 14 6 0.001374693 0.000124602 0.000302636 15 1 0.000069167 0.000061111 -0.000053131 16 1 0.000069004 -0.000061166 -0.000053181 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978803 RMS 0.002283597 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 = 0.002496270 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.65728 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752831 0.665090 -0.352014 2 1 0 -1.404959 1.258504 -1.187130 3 1 0 -2.114787 1.262304 0.473187 4 6 0 -1.753034 -0.664037 -0.352628 5 1 0 -2.115211 -1.261906 0.472005 6 1 0 -1.405306 -1.256787 -1.188274 7 6 0 0.590728 -1.494633 0.607079 8 1 0 0.051290 -1.096722 1.456448 9 1 0 0.557683 -2.572255 0.548357 10 6 0 0.591938 1.494474 0.606621 11 1 0 0.559720 2.572101 0.547541 12 1 0 0.052248 1.097267 1.456159 13 6 0 1.253226 -0.733764 -0.271095 14 6 0 1.253792 0.732800 -0.271339 15 1 0 1.814873 -1.191101 -1.090226 16 1 0 1.815744 1.189429 -1.090657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081931 0.000000 3 H 1.081034 1.805692 0.000000 4 C 1.329127 2.124550 2.126882 0.000000 5 H 2.126885 3.099944 2.524210 1.081036 0.000000 6 H 2.124551 2.515292 3.099942 1.081930 1.805690 7 C 3.328142 3.844700 3.865028 2.665361 2.719286 8 H 3.103122 3.828348 3.350178 2.591439 2.385401 9 H 4.077934 4.640969 4.674569 3.129294 2.977786 10 C 2.665483 2.694591 2.719939 3.328396 3.865800 11 H 3.129503 2.931653 2.978941 4.078202 4.675529 12 H 2.591251 3.022652 2.385271 3.103699 3.351438 13 C 3.316582 3.445895 3.985192 3.008173 3.489627 14 C 3.008467 2.860767 3.490275 3.316438 3.985171 15 H 4.088876 4.046884 4.889344 3.681278 4.229792 16 H 3.681745 3.222887 4.230838 4.088544 4.889106 6 7 8 9 10 6 H 0.000000 7 C 2.695184 0.000000 8 H 3.023548 1.082014 0.000000 9 H 2.932519 1.079727 1.805066 0.000000 10 C 3.844485 2.989107 2.780072 4.067290 0.000000 11 H 4.640557 4.067288 3.813775 5.144357 1.079727 12 H 3.828716 2.780079 2.193989 3.813786 1.082014 13 C 2.860518 1.337540 2.135601 2.129631 2.484498 14 C 3.445291 2.484498 2.788980 3.475609 1.337539 15 H 3.222341 2.114594 3.099142 2.484566 3.403993 16 H 4.045821 3.403991 3.850653 4.291777 2.114593 11 12 13 14 15 11 H 0.000000 12 H 1.805063 0.000000 13 C 3.475609 2.788983 0.000000 14 C 2.129631 2.135601 1.466564 0.000000 15 H 4.291781 3.850656 1.093426 2.164898 0.000000 16 H 2.484567 3.099142 2.164897 1.093426 2.380530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510380 3.0764062 2.0730923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6068237449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000237 0.000000 0.000025 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) = 0.790424402970E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007035412 -0.000025978 -0.002424717 2 1 -0.000462494 0.000003522 -0.000140875 3 1 -0.000580981 0.000005111 -0.000202561 4 6 -0.007035506 0.000030581 -0.002425707 5 1 -0.000580721 -0.000004833 -0.000202614 6 1 -0.000462701 -0.000003130 -0.000141140 7 6 0.005509532 -0.001312245 0.002100002 8 1 0.000334611 -0.000191825 0.000124650 9 1 0.000799960 -0.000098033 0.000291038 10 6 0.005509706 0.001308676 0.002098716 11 1 0.000799932 0.000097514 0.000290880 12 1 0.000334716 0.000191600 0.000124543 13 6 0.001370624 -0.000091842 0.000299373 14 6 0.001370155 0.000090939 0.000298920 15 1 0.000064359 0.000048806 -0.000045230 16 1 0.000064218 -0.000048863 -0.000045278 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035506 RMS 0.001993278 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 = 0.002520602 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.91856 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771746 0.664964 -0.358444 2 1 0 -1.419623 1.258685 -1.191506 3 1 0 -2.133387 1.262430 0.466648 4 6 0 -1.771949 -0.663899 -0.359060 5 1 0 -2.133803 -1.262023 0.465464 6 1 0 -1.419976 -1.256955 -1.192658 7 6 0 0.605333 -1.497888 0.612684 8 1 0 0.062120 -1.102400 1.460536 9 1 0 0.582336 -2.575981 0.557281 10 6 0 0.606543 1.497720 0.612222 11 1 0 0.584373 2.575811 0.556461 12 1 0 0.063082 1.102938 1.460244 13 6 0 1.257167 -0.733952 -0.270308 14 6 0 1.257732 0.732986 -0.270553 15 1 0 1.817060 -1.189655 -1.091826 16 1 0 1.817927 1.187982 -1.092258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081891 0.000000 3 H 1.080983 1.805255 0.000000 4 C 1.328864 2.124483 2.126776 0.000000 5 H 2.126779 3.099930 2.524453 1.080985 0.000000 6 H 2.124484 2.515641 3.099928 1.081890 1.805254 7 C 3.357309 3.867071 3.891179 2.700240 2.753211 8 H 3.129749 3.847546 3.376461 2.620500 2.416138 9 H 4.109012 4.665915 4.702847 3.168343 3.018663 10 C 2.700358 2.723219 2.753865 3.357560 3.891942 11 H 3.168546 2.967526 3.019811 4.109277 4.703800 12 H 2.620313 3.042112 2.416019 3.130323 3.377711 13 C 3.337522 3.461851 4.003062 3.031226 3.509828 14 C 3.031516 2.879712 3.510479 3.337377 4.003034 15 H 4.105727 4.059609 4.903835 3.700588 4.247318 16 H 3.701052 3.239842 4.248366 4.105393 4.903589 6 7 8 9 10 6 H 0.000000 7 C 2.723818 0.000000 8 H 3.043014 1.081824 0.000000 9 H 2.968395 1.079760 1.804975 0.000000 10 C 3.866860 2.995609 2.788666 4.074143 0.000000 11 H 4.665505 4.074142 3.823525 5.151793 1.079760 12 H 3.847915 2.788672 2.205338 3.823534 1.081824 13 C 2.879472 1.337221 2.135348 2.129171 2.486469 14 C 3.461252 2.486469 2.791916 3.477172 1.337220 15 H 3.239306 2.113917 3.098706 2.483142 3.404573 16 H 4.058548 3.404572 3.852981 4.291279 2.113916 11 12 13 14 15 11 H 0.000000 12 H 1.804972 0.000000 13 C 3.477173 2.791919 0.000000 14 C 2.129171 2.135348 1.466938 0.000000 15 H 4.291283 3.852984 1.093635 2.164229 0.000000 16 H 2.483143 3.098706 2.164228 1.093636 2.377637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363616 3.0230696 2.0476163 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2794496441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779896777905E-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=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-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 -0.006176669 -0.000015155 -0.002077939 2 1 -0.000412571 0.000002148 -0.000122487 3 1 -0.000528761 0.000003146 -0.000179524 4 6 -0.006176578 0.000019198 -0.002078806 5 1 -0.000528551 -0.000002897 -0.000179585 6 1 -0.000412703 -0.000001793 -0.000122708 7 6 0.004728118 -0.000980409 0.001772964 8 1 0.000314776 -0.000148235 0.000122529 9 1 0.000658917 -0.000068544 0.000236224 10 6 0.004728226 0.000977370 0.001771920 11 1 0.000658881 0.000068119 0.000236091 12 1 0.000314861 0.000148029 0.000122443 13 6 0.001355998 -0.000067224 0.000287796 14 6 0.001355588 0.000066305 0.000287399 15 1 0.000060294 0.000037653 -0.000038136 16 1 0.000060174 -0.000037710 -0.000038180 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176669 RMS 0.001731877 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002507980 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.17984 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790882 0.664861 -0.364782 2 1 0 -1.434641 1.258841 -1.195862 3 1 0 -2.152839 1.262509 0.459988 4 6 0 -1.791084 -0.663784 -0.365401 5 1 0 -2.153246 -1.262093 0.458802 6 1 0 -1.434999 -1.257099 -1.197022 7 6 0 0.619747 -1.500646 0.618140 8 1 0 0.073807 -1.107364 1.465056 9 1 0 0.605612 -2.579069 0.565625 10 6 0 0.620958 1.500468 0.617676 11 1 0 0.607648 2.578884 0.564800 12 1 0 0.074772 1.107894 1.464761 13 6 0 1.261646 -0.734101 -0.269444 14 6 0 1.262209 0.733131 -0.269691 15 1 0 1.819451 -1.188397 -1.093404 16 1 0 1.820313 1.186721 -1.093838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081857 0.000000 3 H 1.080945 1.804899 0.000000 4 C 1.328645 2.124430 2.126673 0.000000 5 H 2.126676 3.099906 2.524602 1.080946 0.000000 6 H 2.124431 2.515941 3.099903 1.081856 1.804898 7 C 3.386250 3.889201 3.917560 2.734922 2.787793 8 H 3.156921 3.867147 3.403588 2.650501 2.448725 9 H 4.139073 4.689886 4.730532 3.206131 3.058944 10 C 2.735037 2.751870 2.788447 3.386498 3.918315 11 H 3.206330 3.002231 3.060084 4.139334 4.731477 12 H 2.650315 3.062683 2.448617 3.157492 3.404828 13 C 3.359183 3.478510 4.022093 3.055047 3.531375 14 C 3.055334 2.899512 3.532029 3.359037 4.022059 15 H 4.123100 4.072909 4.919253 3.720372 4.265805 16 H 3.720831 3.257351 4.266855 4.122763 4.918999 6 7 8 9 10 6 H 0.000000 7 C 2.752474 0.000000 8 H 3.063588 1.081660 0.000000 9 H 3.003102 1.079794 1.804912 0.000000 10 C 3.888992 3.001114 2.796107 4.079898 0.000000 11 H 4.689476 4.079897 3.831954 5.157954 1.079794 12 H 3.867517 2.796112 2.215258 3.831962 1.081659 13 C 2.899279 1.336948 2.135129 2.128762 2.488124 14 C 3.477915 2.488124 2.794471 3.478440 1.336948 15 H 3.256824 2.113332 3.098315 2.481885 3.405022 16 H 4.071849 3.405021 3.855003 4.290745 2.113331 11 12 13 14 15 11 H 0.000000 12 H 1.804910 0.000000 13 C 3.478440 2.794474 0.000000 14 C 2.128762 2.135130 1.467232 0.000000 15 H 4.290748 3.855005 1.093819 2.163630 0.000000 16 H 2.481885 3.098315 2.163629 1.093819 2.375118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234520 2.9700675 2.0223825 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9557895695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000116 0.000000 0.000005 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) = 0.770777925181E-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 -0.005399522 -0.000007815 -0.001767797 2 1 -0.000364696 0.000001120 -0.000104650 3 1 -0.000477061 0.000001744 -0.000157894 4 6 -0.005399318 0.000011355 -0.001768562 5 1 -0.000476892 -0.000001522 -0.000157957 6 1 -0.000364771 -0.000000802 -0.000104833 7 6 0.004028899 -0.000701352 0.001486235 8 1 0.000291168 -0.000109013 0.000116467 9 1 0.000534977 -0.000045933 0.000190431 10 6 0.004028930 0.000698778 0.001485388 11 1 0.000534937 0.000045591 0.000190321 12 1 0.000291234 0.000108826 0.000116400 13 6 0.001328848 -0.000049025 0.000269780 14 6 0.001328493 0.000048103 0.000269430 15 1 0.000057437 0.000027848 -0.000031359 16 1 0.000057335 -0.000027904 -0.000031400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399522 RMS 0.001498427 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 = 0.002463446 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.44111 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810238 0.664776 -0.371010 2 1 0 -1.449947 1.258978 -1.200146 3 1 0 -2.173103 1.262550 0.453232 4 6 0 -1.810440 -0.663686 -0.371632 5 1 0 -2.173503 -1.262124 0.452043 6 1 0 -1.450307 -1.257222 -1.201313 7 6 0 0.633937 -1.502881 0.623435 8 1 0 0.086243 -1.111492 1.469917 9 1 0 0.627390 -2.581527 0.573423 10 6 0 0.635147 1.502695 0.622967 11 1 0 0.629424 2.581329 0.572592 12 1 0 0.087211 1.112015 1.469619 13 6 0 1.266702 -0.734218 -0.268514 14 6 0 1.267265 0.733245 -0.268762 15 1 0 1.822123 -1.187350 -1.094928 16 1 0 1.822981 1.185672 -1.095364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081828 0.000000 3 H 1.080916 1.804613 0.000000 4 C 1.328462 2.124389 2.126572 0.000000 5 H 2.126575 3.099874 2.524674 1.080918 0.000000 6 H 2.124389 2.516200 3.099872 1.081828 1.804612 7 C 3.414916 3.910995 3.944116 2.769365 2.822952 8 H 3.184459 3.886932 3.431380 2.681275 2.482983 9 H 4.168030 4.712787 4.757535 3.242570 3.098477 10 C 2.769478 2.780424 2.823606 3.415161 3.944863 11 H 3.242763 3.035621 3.099611 4.168287 4.758472 12 H 2.681091 3.084169 2.482886 3.185027 3.432611 13 C 3.381605 3.495848 4.042309 3.079677 3.554279 14 C 3.079962 2.920121 3.554936 3.381459 4.042269 15 H 4.141072 4.086813 4.935651 3.740708 4.285293 16 H 3.741163 3.275425 4.286345 4.140732 4.935388 6 7 8 9 10 6 H 0.000000 7 C 2.781030 0.000000 8 H 3.085076 1.081520 0.000000 9 H 3.036495 1.079825 1.804867 0.000000 10 C 3.910787 3.005576 2.802248 4.084530 0.000000 11 H 4.712377 4.084529 3.838901 5.162857 1.079825 12 H 3.887303 2.802252 2.223507 3.838908 1.081519 13 C 2.919895 1.336716 2.134939 2.128410 2.489454 14 C 3.495255 2.489454 2.796582 3.479430 1.336715 15 H 3.274905 2.112846 3.097977 2.480829 3.405351 16 H 4.085752 3.405350 3.856668 4.290230 2.112845 11 12 13 14 15 11 H 0.000000 12 H 1.804865 0.000000 13 C 3.479430 2.796584 0.000000 14 C 2.128410 2.134939 1.467463 0.000000 15 H 4.290233 3.856670 1.093975 2.163124 0.000000 16 H 2.480829 3.097977 2.163123 1.093975 2.373022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123533 2.9174618 1.9974107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6364223267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000053 0.000000 -0.000002 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) = 0.762912152361E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004700708 -0.000002894 -0.001492814 2 1 -0.000319664 0.000000332 -0.000087791 3 1 -0.000427202 0.000000755 -0.000138019 4 6 -0.004700432 0.000005987 -0.001493487 5 1 -0.000427066 -0.000000558 -0.000138083 6 1 -0.000319698 -0.000000048 -0.000087944 7 6 0.003410004 -0.000474237 0.001236762 8 1 0.000264565 -0.000075417 0.000107109 9 1 0.000429275 -0.000029051 0.000153084 10 6 0.003409965 0.000472065 0.001236078 11 1 0.000429234 0.000028780 0.000152993 12 1 0.000264612 0.000075251 0.000107058 13 6 0.001287833 -0.000035457 0.000247401 14 6 0.001287526 0.000034549 0.000247095 15 1 0.000055920 0.000019554 -0.000024702 16 1 0.000055836 -0.000019610 -0.000024740 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700708 RMS 0.001291594 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 = 0.002400464 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.70238 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829809 0.664706 -0.377107 2 1 0 -1.465464 1.259099 -1.204302 3 1 0 -2.194146 1.262560 0.446402 4 6 0 -1.830009 -0.663603 -0.377731 5 1 0 -2.194539 -1.262124 0.445210 6 1 0 -1.465827 -1.257328 -1.205477 7 6 0 0.647866 -1.504588 0.628550 8 1 0 0.099271 -1.114712 1.474998 9 1 0 0.647631 -2.583381 0.580725 10 6 0 0.649076 1.504393 0.628079 11 1 0 0.649664 2.583170 0.579890 12 1 0 0.100241 1.115226 1.474698 13 6 0 1.272363 -0.734310 -0.267527 14 6 0 1.272924 0.733333 -0.267776 15 1 0 1.825183 -1.186530 -1.096346 16 1 0 1.826037 1.184848 -1.096784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081805 0.000000 3 H 1.080897 1.804388 0.000000 4 C 1.328309 2.124357 2.126475 0.000000 5 H 2.126477 3.099839 2.524684 1.080899 0.000000 6 H 2.124357 2.516427 3.099837 1.081804 1.804387 7 C 3.443262 3.932363 3.970809 2.803520 2.858613 8 H 3.212159 3.906664 3.459652 2.712605 2.518681 9 H 4.195857 4.734570 4.783828 3.277635 3.137199 10 C 2.803630 2.808749 2.859266 3.443504 3.971549 11 H 3.277824 3.067617 3.138326 4.196111 4.784758 12 H 2.712423 3.106312 2.518593 3.212723 3.460874 13 C 3.404809 3.513819 4.063727 3.105134 3.578546 14 C 3.105417 2.941476 3.579205 3.404660 4.063680 15 H 4.159729 4.101355 4.953092 3.761687 4.305842 16 H 3.762139 3.294094 4.306894 4.159384 4.952822 6 7 8 9 10 6 H 0.000000 7 C 2.809357 0.000000 8 H 3.107220 1.081404 0.000000 9 H 3.068491 1.079853 1.804831 0.000000 10 C 3.932155 3.008982 2.807003 4.088049 0.000000 11 H 4.734159 4.088048 3.844279 5.166552 1.079853 12 H 3.907034 2.807007 2.229938 3.844284 1.081404 13 C 2.941255 1.336517 2.134770 2.128118 2.490460 14 C 3.513228 2.490460 2.798212 3.480164 1.336517 15 H 3.293580 2.112464 3.097699 2.479998 3.405574 16 H 4.100293 3.405574 3.857948 4.289782 2.112463 11 12 13 14 15 11 H 0.000000 12 H 1.804829 0.000000 13 C 3.480164 2.798214 0.000000 14 C 2.128118 2.134770 1.467643 0.000000 15 H 4.289784 3.857950 1.094100 2.162728 0.000000 16 H 2.479998 3.097699 2.162728 1.094100 2.371378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030720 2.8653377 1.9727176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3218707038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756151008892E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004076449 0.000000391 -0.001251185 2 1 -0.000277913 -0.000000302 -0.000072145 3 1 -0.000380195 0.000000047 -0.000120142 4 6 -0.004076143 0.000002304 -0.001251782 5 1 -0.000380086 0.000000126 -0.000120204 6 1 -0.000277919 0.000000552 -0.000072272 7 6 0.002868379 -0.000297166 0.001021018 8 1 0.000235973 -0.000048209 0.000095313 9 1 0.000341580 -0.000016808 0.000123071 10 6 0.002868282 0.000295345 0.001020468 11 1 0.000341537 0.000016595 0.000122995 12 1 0.000236006 0.000048063 0.000095275 13 6 0.001233057 -0.000025281 0.000223150 14 6 0.001232789 0.000024398 0.000222878 15 1 0.000055586 0.000012863 -0.000018202 16 1 0.000055516 -0.000012918 -0.000018237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076449 RMS 0.001109692 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 = 0.002334722 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.96365 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849579 0.664647 -0.383047 2 1 0 -1.481107 1.259205 -1.208269 3 1 0 -2.215949 1.262547 0.439512 4 6 0 -1.849777 -0.663531 -0.383674 5 1 0 -2.216334 -1.262100 0.438316 6 1 0 -1.481469 -1.257420 -1.209451 7 6 0 0.661502 -1.505787 0.633460 8 1 0 0.112693 -1.117011 1.480157 9 1 0 0.666377 -2.584676 0.587584 10 6 0 0.662712 1.505583 0.632987 11 1 0 0.668408 2.584453 0.586745 12 1 0 0.113664 1.117517 1.479856 13 6 0 1.278640 -0.734382 -0.266486 14 6 0 1.279200 0.733400 -0.266737 15 1 0 1.828753 -1.185936 -1.097591 16 1 0 1.829603 1.184251 -1.098031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081786 0.000000 3 H 1.080886 1.804214 0.000000 4 C 1.328179 2.124333 2.126381 0.000000 5 H 2.126383 3.099804 2.524648 1.080887 0.000000 6 H 2.124333 2.516625 3.099802 1.081786 1.804213 7 C 3.471253 3.953216 3.997626 2.837337 2.894720 8 H 3.239806 3.926097 3.488239 2.744230 2.555553 9 H 4.222589 4.755229 4.809455 3.311370 3.175139 10 C 2.837446 2.836703 2.895373 3.471492 3.998359 11 H 3.311556 3.098188 3.176260 4.222839 4.810378 12 H 2.744051 3.128799 2.555473 3.240367 3.489452 13 C 3.428793 3.532357 4.086357 3.131413 3.604175 14 C 3.131694 2.963485 3.604837 3.428643 4.086304 15 H 4.179157 4.116569 4.971657 3.783407 4.327533 16 H 3.783856 3.313392 4.328587 4.178809 4.971379 6 7 8 9 10 6 H 0.000000 7 C 2.837311 0.000000 8 H 3.129706 1.081311 0.000000 9 H 3.099062 1.079876 1.804797 0.000000 10 C 3.953008 3.011370 2.810377 4.090513 0.000000 11 H 4.754816 4.090512 3.848096 5.169130 1.079876 12 H 3.926467 2.810380 2.234529 3.848100 1.081311 13 C 2.963268 1.336349 2.134620 2.127884 2.491157 14 C 3.531766 2.491157 2.799357 3.480668 1.336348 15 H 3.312883 2.112183 3.097483 2.479397 3.405705 16 H 4.115504 3.405705 3.858840 4.289430 2.112183 11 12 13 14 15 11 H 0.000000 12 H 1.804796 0.000000 13 C 3.480668 2.799359 0.000000 14 C 2.127884 2.134620 1.467783 0.000000 15 H 4.289431 3.858842 1.094194 2.162448 0.000000 16 H 2.479397 3.097483 2.162447 1.094194 2.370187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955622 2.8137965 1.9483100 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125174275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750356267943E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003522456 0.000002622 -0.001040775 2 1 -0.000239615 -0.000000852 -0.000057779 3 1 -0.000336755 -0.000000491 -0.000104409 4 6 -0.003522135 -0.000000277 -0.001041300 5 1 -0.000336668 0.000000644 -0.000104470 6 1 -0.000239602 0.000001072 -0.000057885 7 6 0.002399591 -0.000166683 0.000835222 8 1 0.000206545 -0.000027587 0.000082089 9 1 0.000270545 -0.000008276 0.000098987 10 6 0.002399450 0.000165161 0.000834779 11 1 0.000270502 0.000008108 0.000098924 12 1 0.000206567 0.000027462 0.000082061 13 6 0.001166090 -0.000017624 0.000199457 14 6 0.001165857 0.000016777 0.000199221 15 1 0.000056072 0.000007763 -0.000012045 16 1 0.000056012 -0.000007818 -0.000012079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522456 RMS 0.000950743 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 = 0.002279696 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.22492 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869530 0.664599 -0.388805 2 1 0 -1.496767 1.259299 -1.211976 3 1 0 -2.238513 1.262517 0.432566 4 6 0 -1.869727 -0.663470 -0.389435 5 1 0 -2.238892 -1.262060 0.431366 6 1 0 -1.497129 -1.257499 -1.213165 7 6 0 0.674820 -1.506524 0.638136 8 1 0 0.126286 -1.118450 1.485241 9 1 0 0.683732 -2.585480 0.594036 10 6 0 0.676028 1.506311 0.637661 11 1 0 0.685761 2.585245 0.593192 12 1 0 0.127258 1.118948 1.484938 13 6 0 1.285533 -0.734438 -0.265390 14 6 0 1.286091 0.733451 -0.265642 15 1 0 1.832964 -1.185554 -1.098588 16 1 0 1.833810 1.183864 -1.099031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081772 0.000000 3 H 1.080882 1.804083 0.000000 4 C 1.328069 2.124314 2.126291 0.000000 5 H 2.126293 3.099770 2.524578 1.080883 0.000000 6 H 2.124314 2.516799 3.099768 1.081772 1.804082 7 C 3.498871 3.973472 4.024594 2.870777 2.931250 8 H 3.267200 3.944993 3.517016 2.775876 2.593326 9 H 4.248310 4.774786 4.834529 3.343874 3.212418 10 C 2.870884 2.864125 2.931902 3.499106 4.025319 11 H 3.344056 3.127330 3.213532 4.248555 4.835446 12 H 2.775700 3.151270 2.593255 3.267757 3.518221 13 C 3.453543 3.551367 4.110216 3.158495 3.631174 14 C 3.158774 2.986028 3.631837 3.453390 4.110157 15 H 4.199443 4.132466 4.991434 3.805967 4.350473 16 H 3.806414 3.333345 4.351528 4.199090 4.991148 6 7 8 9 10 6 H 0.000000 7 C 2.864732 0.000000 8 H 3.152175 1.081239 0.000000 9 H 3.128205 1.079894 1.804763 0.000000 10 C 3.973263 3.012835 2.812469 4.092031 0.000000 11 H 4.774371 4.092030 3.850471 5.170725 1.079894 12 H 3.945363 2.812472 2.237398 3.850474 1.081239 13 C 2.985813 1.336206 2.134486 2.127706 2.491577 14 C 3.550774 2.491577 2.800050 3.480975 1.336206 15 H 3.332840 2.111997 3.097326 2.479012 3.405760 16 H 4.131396 3.405759 3.859372 4.289185 2.111997 11 12 13 14 15 11 H 0.000000 12 H 1.804761 0.000000 13 C 3.480975 2.800052 0.000000 14 C 2.127706 2.134486 1.467890 0.000000 15 H 4.289186 3.859373 1.094260 2.162279 0.000000 16 H 2.479013 3.097326 2.162279 1.094260 2.369418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897181 2.7629461 1.9241798 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7085363991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000126 0.000000 -0.000009 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) = 0.745401899164E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003033882 0.000004223 -0.000859111 2 1 -0.000204769 -0.000001385 -0.000044628 3 1 -0.000297315 -0.000000962 -0.000090902 4 6 -0.003033574 -0.000002188 -0.000859578 5 1 -0.000297244 0.000001098 -0.000090958 6 1 -0.000204743 0.000001576 -0.000044717 7 6 0.001997872 -0.000077510 0.000675669 8 1 0.000177441 -0.000013188 0.000068454 9 1 0.000214071 -0.000002694 0.000079417 10 6 0.001997703 0.000076240 0.000675310 11 1 0.000214030 0.000002563 0.000079364 12 1 0.000177455 0.000013081 0.000068435 13 6 0.001089680 -0.000011863 0.000178206 14 6 0.001089474 0.000011064 0.000177997 15 1 0.000056926 0.000004138 -0.000006464 16 1 0.000056875 -0.000004193 -0.000006493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033882 RMS 0.000812576 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 = 0.002248071 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.48619 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889646 0.664559 -0.394354 2 1 0 -1.512315 1.259382 -1.215340 3 1 0 -2.261875 1.262477 0.425554 4 6 0 -1.889840 -0.663416 -0.394987 5 1 0 -2.262246 -1.262009 0.424348 6 1 0 -1.512675 -1.257567 -1.216536 7 6 0 0.687797 -1.506875 0.642539 8 1 0 0.139820 -1.119156 1.490096 9 1 0 0.699846 -2.585880 0.600083 10 6 0 0.689004 1.506655 0.642062 11 1 0 0.701871 2.585636 0.599235 12 1 0 0.140793 1.119645 1.489792 13 6 0 1.293030 -0.734482 -0.264228 14 6 0 1.293587 0.733490 -0.264481 15 1 0 1.837945 -1.185352 -1.099259 16 1 0 1.838788 1.183658 -1.099705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.080883 1.803990 0.000000 4 C 1.327974 2.124301 2.126208 0.000000 5 H 2.126209 3.099740 2.524486 1.080884 0.000000 6 H 2.124301 2.516949 3.099738 1.081763 1.803989 7 C 3.526115 3.993042 4.051784 2.903808 2.968219 8 H 3.294164 3.963127 3.545922 2.807269 2.631757 9 H 4.273140 4.793272 4.859228 3.375279 3.249232 10 C 2.903915 2.890829 2.968869 3.526346 4.052502 11 H 3.375458 3.155036 3.250339 4.273381 4.860138 12 H 2.807096 3.173331 2.631695 3.294718 3.547117 13 C 3.479033 3.570724 4.135334 3.186348 3.659564 14 C 3.186626 3.008950 3.660229 3.478877 4.135269 15 H 4.220663 4.149029 5.012529 3.829465 4.374795 16 H 3.829909 3.353952 4.375849 4.220305 5.012235 6 7 8 9 10 6 H 0.000000 7 C 2.891435 0.000000 8 H 3.174233 1.081184 0.000000 9 H 3.155911 1.079907 1.804725 0.000000 10 C 3.992831 3.013530 2.813476 4.092765 0.000000 11 H 4.792853 4.092764 3.851625 5.171516 1.079907 12 H 3.963496 2.813478 2.238801 3.851628 1.081184 13 C 3.008735 1.336086 2.134367 2.127575 2.491767 14 C 3.570129 2.491767 2.800360 3.481123 1.336085 15 H 3.353450 2.111890 3.097221 2.478813 3.405754 16 H 4.147955 3.405754 3.859600 4.289042 2.111890 11 12 13 14 15 11 H 0.000000 12 H 1.804724 0.000000 13 C 3.481123 2.800361 0.000000 14 C 2.127575 2.134367 1.467972 0.000000 15 H 4.289043 3.859601 1.094301 2.162206 0.000000 16 H 2.478814 3.097221 2.162206 1.094301 2.369009 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853785 2.7128920 1.9003039 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4098743783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741174900736E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002605496 0.000005528 -0.000703480 2 1 -0.000173257 -0.000001976 -0.000032518 3 1 -0.000262022 -0.000001463 -0.000079655 4 6 -0.002605206 -0.000003764 -0.000703893 5 1 -0.000261965 0.000001584 -0.000079706 6 1 -0.000173226 0.000002139 -0.000032592 7 6 0.001656443 -0.000022665 0.000539046 8 1 0.000149657 -0.000004164 0.000055266 9 1 0.000169717 0.000000575 0.000063186 10 6 0.001656265 0.000021608 0.000538754 11 1 0.000169677 -0.000000677 0.000063140 12 1 0.000149666 0.000004074 0.000055253 13 6 0.001007254 -0.000007505 0.000160338 14 6 0.001007069 0.000006760 0.000160153 15 1 0.000057734 0.000001779 -0.000001631 16 1 0.000057690 -0.000001832 -0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605496 RMS 0.000692978 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 = 0.002261727 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.74746 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909906 0.664525 -0.399667 2 1 0 -1.527584 1.259454 -1.218257 3 1 0 -2.286108 1.262430 0.418444 4 6 0 -1.910099 -0.663368 -0.400304 5 1 0 -2.286473 -1.261950 0.417233 6 1 0 -1.527942 -1.257623 -1.219461 7 6 0 0.700420 -1.506937 0.646626 8 1 0 0.153071 -1.119305 1.494577 9 1 0 0.714882 -2.585981 0.605692 10 6 0 0.701625 1.506708 0.646146 11 1 0 0.716903 2.585727 0.604839 12 1 0 0.154045 1.119786 1.494271 13 6 0 1.301117 -0.734517 -0.262979 14 6 0 1.301672 0.733519 -0.263234 15 1 0 1.843823 -1.185288 -1.099530 16 1 0 1.844662 1.183588 -1.099978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081758 0.000000 3 H 1.080890 1.803928 0.000000 4 C 1.327894 2.124291 2.126130 0.000000 5 H 2.126132 3.099714 2.524381 1.080891 0.000000 6 H 2.124291 2.517078 3.099712 1.081758 1.803928 7 C 3.552996 4.011821 4.079315 2.936405 3.005689 8 H 3.320555 3.980272 3.574957 2.838154 2.670654 9 H 4.297214 4.810698 4.883776 3.405729 3.285834 10 C 2.936511 2.916592 3.006338 3.553223 4.080025 11 H 3.405904 3.181259 3.286934 4.297450 4.884679 12 H 2.837985 3.194557 2.670599 3.321106 3.576144 13 C 3.505235 3.590268 4.161768 3.214938 3.689401 14 C 3.215215 3.032057 3.690067 3.505075 4.161697 15 H 4.242888 4.166203 5.035067 3.853991 4.400659 16 H 3.854432 3.375172 4.401713 4.242525 5.034766 6 7 8 9 10 6 H 0.000000 7 C 2.917196 0.000000 8 H 3.195455 1.081143 0.000000 9 H 3.182134 1.079917 1.804685 0.000000 10 C 4.011607 3.013646 2.813662 4.092911 0.000000 11 H 4.810275 4.092911 3.851857 5.171709 1.079917 12 H 3.980640 2.813663 2.239091 3.851859 1.081143 13 C 3.031843 1.335983 2.134262 2.127482 2.491784 14 C 3.589670 2.491784 2.800381 3.481154 1.335983 15 H 3.374673 2.111845 3.097158 2.478757 3.405707 16 H 4.165123 3.405707 3.859600 4.288982 2.111845 11 12 13 14 15 11 H 0.000000 12 H 1.804684 0.000000 13 C 3.481154 2.800382 0.000000 14 C 2.127483 2.134262 1.468035 0.000000 15 H 4.288983 3.859601 1.094322 2.162206 0.000000 16 H 2.478757 3.097158 2.162206 1.094323 2.368876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823469 2.6637316 1.8766483 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1163112275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737575078357E-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231781 0.000006812 -0.000571029 2 1 -0.000144944 -0.000002714 -0.000021182 3 1 -0.000230813 -0.000002106 -0.000070711 4 6 -0.002231517 -0.000005285 -0.000571395 5 1 -0.000230767 0.000002214 -0.000070755 6 1 -0.000144910 0.000002852 -0.000021244 7 6 0.001368003 0.000005971 0.000422583 8 1 0.000123938 0.000000661 0.000043123 9 1 0.000135056 0.000002115 0.000049491 10 6 0.001367831 -0.000006851 0.000422340 11 1 0.000135021 -0.000002195 0.000049452 12 1 0.000123943 -0.000000736 0.000043114 13 6 0.000922378 -0.000004196 0.000145836 14 6 0.000922209 0.000003510 0.000145672 15 1 0.000058195 0.000000413 0.000002365 16 1 0.000058157 -0.000000465 0.000002340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231781 RMS 0.000589817 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 = 0.002394237 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.00873 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930294 0.664497 -0.404715 2 1 0 -1.542367 1.259516 -1.220600 3 1 0 -2.311337 1.262380 0.411183 4 6 0 -1.930484 -0.663327 -0.405355 5 1 0 -2.311697 -1.261889 0.409967 6 1 0 -1.542722 -1.257670 -1.221810 7 6 0 0.712670 -1.506812 0.650346 8 1 0 0.165826 -1.119094 1.498546 9 1 0 0.728994 -2.585889 0.610801 10 6 0 0.713874 1.506575 0.649864 11 1 0 0.731012 2.585626 0.609944 12 1 0 0.166801 1.119568 1.498240 13 6 0 1.309779 -0.734544 -0.261620 14 6 0 1.310333 0.733540 -0.261876 15 1 0 1.850715 -1.185314 -1.099329 16 1 0 1.851549 1.183609 -1.099781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081759 0.000000 3 H 1.080901 1.803895 0.000000 4 C 1.327824 2.124284 2.126060 0.000000 5 H 2.126061 3.099693 2.524269 1.080902 0.000000 6 H 2.124284 2.517186 3.099691 1.081759 1.803895 7 C 3.579524 4.029665 4.107340 2.968540 3.043774 8 H 3.346240 3.996181 3.604181 2.868288 2.709892 9 H 4.320659 4.827033 4.908425 3.435351 3.322515 10 C 2.968645 2.941138 3.044422 3.579747 4.108043 11 H 3.435523 3.205887 3.323609 4.320889 4.909321 12 H 2.868123 3.214488 2.709845 3.346787 3.605360 13 C 3.532119 3.609800 4.189613 3.244231 3.720781 14 C 3.244508 3.055110 3.721448 3.531956 4.189535 15 H 4.266183 4.183886 5.059203 3.879631 4.428263 16 H 3.880068 3.396914 4.429316 4.265814 5.058894 6 7 8 9 10 6 H 0.000000 7 C 2.941739 0.000000 8 H 3.215381 1.081114 0.000000 9 H 3.206762 1.079925 1.804643 0.000000 10 C 4.029446 3.013388 2.813318 4.092679 0.000000 11 H 4.826604 4.092678 3.851493 5.171515 1.079925 12 H 3.996548 2.813320 2.238662 3.851495 1.081114 13 C 3.054896 1.335896 2.134172 2.127418 2.491691 14 C 3.609198 2.491691 2.800220 3.481110 1.335896 15 H 3.396417 2.111841 3.097126 2.478793 3.405636 16 H 4.182799 3.405636 3.859457 4.288978 2.111840 11 12 13 14 15 11 H 0.000000 12 H 1.804642 0.000000 13 C 3.481110 2.800221 0.000000 14 C 2.127418 2.134173 1.468084 0.000000 15 H 4.288979 3.859458 1.094332 2.162254 0.000000 16 H 2.478793 3.097126 2.162254 1.094332 2.368923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804237 2.6155538 1.8531792 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8275954081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734514070382E-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=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001907238 0.000008351 -0.000458915 2 1 -0.000119709 -0.000003730 -0.000010243 3 1 -0.000203423 -0.000003035 -0.000064166 4 6 -0.001906998 -0.000007033 -0.000459239 5 1 -0.000203386 0.000003134 -0.000064206 6 1 -0.000119675 0.000003845 -0.000010294 7 6 0.001125306 0.000016757 0.000324010 8 1 0.000100741 0.000002580 0.000032324 9 1 0.000107919 0.000002487 0.000037888 10 6 0.001125146 -0.000017488 0.000323807 11 1 0.000107886 -0.000002551 0.000037853 12 1 0.000100747 -0.000002641 0.000032320 13 6 0.000838289 -0.000001693 0.000133966 14 6 0.000838137 0.000001067 0.000133821 15 1 0.000058146 -0.000000250 0.000005548 16 1 0.000058111 0.000000200 0.000005524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907238 RMS 0.000501142 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002829177 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.27000 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950784 0.664474 -0.409463 2 1 0 -1.556397 1.259567 -1.222200 3 1 0 -2.337740 1.262331 0.403687 4 6 0 -1.950972 -0.663290 -0.410106 5 1 0 -2.338093 -1.261827 0.402465 6 1 0 -1.556748 -1.257706 -1.223417 7 6 0 0.724525 -1.506593 0.653647 8 1 0 0.177882 -1.118708 1.501874 9 1 0 0.742308 -2.585698 0.615338 10 6 0 0.725727 1.506349 0.653163 11 1 0 0.744322 2.585427 0.614477 12 1 0 0.178857 1.119173 1.501568 13 6 0 1.319007 -0.734566 -0.260128 14 6 0 1.319559 0.733555 -0.260385 15 1 0 1.858733 -1.185388 -1.098592 16 1 0 1.859563 1.183676 -1.099047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081767 0.000000 3 H 1.080916 1.803889 0.000000 4 C 1.327764 2.124279 2.125997 0.000000 5 H 2.125999 3.099679 2.524158 1.080917 0.000000 6 H 2.124279 2.517273 3.099678 1.081766 1.803888 7 C 3.605692 4.046362 4.136048 3.000169 3.082634 8 H 3.371078 4.010548 3.633692 2.897428 2.749421 9 H 4.343568 4.842174 4.933439 3.464238 3.359587 10 C 3.000273 2.964115 3.083280 3.605910 4.136743 11 H 3.464406 3.228714 3.360673 4.343793 4.934328 12 H 2.897268 3.232604 2.749382 3.371623 3.634863 13 C 3.559656 3.629063 4.219011 3.274192 3.753854 14 C 3.274468 3.077807 3.754522 3.559489 4.218926 15 H 4.290608 4.201927 5.085131 3.906463 4.457844 16 H 3.906897 3.419021 4.458896 4.290233 5.084815 6 7 8 9 10 6 H 0.000000 7 C 2.964713 0.000000 8 H 3.233493 1.081093 0.000000 9 H 3.229589 1.079931 1.804600 0.000000 10 C 4.046140 3.012943 2.812715 4.092256 0.000000 11 H 4.841740 4.092255 3.850836 5.171125 1.079931 12 H 4.010913 2.812716 2.237881 3.850838 1.081093 13 C 3.077591 1.335822 2.134099 2.127372 2.491543 14 C 3.628455 2.491543 2.799975 3.481027 1.335821 15 H 3.418526 2.111858 3.097116 2.478877 3.405554 16 H 4.200832 3.405554 3.859250 4.289004 2.111858 11 12 13 14 15 11 H 0.000000 12 H 1.804599 0.000000 13 C 3.481027 2.799976 0.000000 14 C 2.127372 2.134099 1.468121 0.000000 15 H 4.289005 3.859251 1.094334 2.162323 0.000000 16 H 2.478877 3.097116 2.162323 1.094334 2.369065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794445 2.5684431 1.8298752 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5436274036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731914018427E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-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=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626583 0.000010495 -0.000364421 2 1 -0.000097501 -0.000005222 0.000000824 3 1 -0.000179423 -0.000004461 -0.000060257 4 6 -0.001626369 -0.000009357 -0.000364708 5 1 -0.000179392 0.000004554 -0.000060290 6 1 -0.000097467 0.000005314 0.000000782 7 6 0.000921606 0.000017244 0.000241351 8 1 0.000080279 0.000002789 0.000022922 9 1 0.000086512 0.000002197 0.000028162 10 6 0.000921465 -0.000017851 0.000241180 11 1 0.000086482 -0.000002248 0.000028131 12 1 0.000080287 -0.000002838 0.000022922 13 6 0.000757607 0.000000143 0.000123749 14 6 0.000757459 -0.000000709 0.000123615 15 1 0.000057536 -0.000000475 0.000008031 16 1 0.000057503 0.000000427 0.000008007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626583 RMS 0.000425212 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 = 0.003978455 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.53126 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971345 0.664455 -0.413870 2 1 0 -1.569333 1.259606 -1.222842 3 1 0 -2.365554 1.262285 0.395836 4 6 0 -1.971530 -0.663256 -0.414517 5 1 0 -2.365901 -1.261767 0.394608 6 1 0 -1.569680 -1.257730 -1.224066 7 6 0 0.735949 -1.506353 0.656476 8 1 0 0.189038 -1.118285 1.504429 9 1 0 0.754907 -2.585481 0.619238 10 6 0 0.737149 1.506101 0.655990 11 1 0 0.756916 2.585202 0.618372 12 1 0 0.190015 1.118743 1.504123 13 6 0 1.328795 -0.734584 -0.258486 14 6 0 1.329344 0.733565 -0.258745 15 1 0 1.867988 -1.185476 -1.097256 16 1 0 1.868812 1.183756 -1.097715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081782 0.000000 3 H 1.080937 1.803910 0.000000 4 C 1.327712 2.124277 2.125944 0.000000 5 H 2.125945 3.099675 2.524052 1.080937 0.000000 6 H 2.124277 2.517337 3.099673 1.081782 1.803909 7 C 3.631459 4.061612 4.165646 3.031217 3.122478 8 H 3.394892 4.022964 3.663609 2.925314 2.789266 9 H 4.365988 4.855929 4.959081 3.492428 3.397369 10 C 3.031322 2.985068 3.123122 3.631672 4.166333 11 H 3.492592 3.249416 3.398448 4.366206 4.959962 12 H 2.925159 3.248305 2.789236 3.395435 3.664772 13 C 3.587810 3.647729 4.250157 3.304781 3.788829 14 C 3.305056 3.099764 3.789498 3.587638 4.250066 15 H 4.316218 4.220115 5.113094 3.934557 4.489687 16 H 3.934988 3.441258 4.490737 4.315836 5.112769 6 7 8 9 10 6 H 0.000000 7 C 2.985662 0.000000 8 H 3.249188 1.081079 0.000000 9 H 3.250292 1.079937 1.804560 0.000000 10 C 4.061384 3.012454 2.812059 4.091786 0.000000 11 H 4.855487 4.091786 3.850116 5.170683 1.079937 12 H 4.023328 2.812060 2.237028 3.850117 1.081079 13 C 3.099546 1.335757 2.134043 2.127337 2.491382 14 C 3.647115 2.491382 2.799720 3.480934 1.335757 15 H 3.440765 2.111883 3.097120 2.478975 3.405474 16 H 4.219011 3.405474 3.859040 4.289040 2.111883 11 12 13 14 15 11 H 0.000000 12 H 1.804559 0.000000 13 C 3.480934 2.799720 0.000000 14 C 2.127338 2.134043 1.468150 0.000000 15 H 4.289040 3.859040 1.094334 2.162396 0.000000 16 H 2.478975 3.097120 2.162396 1.094334 2.369232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793124 2.5224888 1.8067395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2646427003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 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) = 0.729706202648E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001384921 0.000013737 -0.000285038 2 1 -0.000078408 -0.000007498 0.000012774 3 1 -0.000158205 -0.000006710 -0.000059452 4 6 -0.001384730 -0.000012757 -0.000285291 5 1 -0.000158178 0.000006799 -0.000059478 6 1 -0.000078377 0.000007568 0.000012742 7 6 0.000750984 0.000013312 0.000172678 8 1 0.000062591 0.000002211 0.000014783 9 1 0.000069448 0.000001654 0.000020181 10 6 0.000750865 -0.000013815 0.000172536 11 1 0.000069420 -0.000001698 0.000020154 12 1 0.000062602 -0.000002249 0.000014785 13 6 0.000682161 0.000001337 0.000114389 14 6 0.000682015 -0.000001846 0.000114265 15 1 0.000056383 -0.000000458 0.000009998 16 1 0.000056351 0.000000413 0.000009973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384921 RMS 0.000360500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006562052 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.79251 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991927 0.664440 -0.417887 2 1 0 -1.580746 1.259633 -1.222241 3 1 0 -2.395076 1.262244 0.387460 4 6 0 -1.992109 -0.663227 -0.418537 5 1 0 -2.395417 -1.261711 0.386225 6 1 0 -1.581088 -1.257743 -1.223473 7 6 0 0.746889 -1.506133 0.658777 8 1 0 0.199091 -1.117909 1.506075 9 1 0 0.766825 -2.585282 0.622448 10 6 0 0.748087 1.505874 0.658289 11 1 0 0.768829 2.584995 0.621577 12 1 0 0.200069 1.118361 1.505770 13 6 0 1.339140 -0.734599 -0.256687 14 6 0 1.339687 0.733573 -0.256949 15 1 0 1.878586 -1.185556 -1.095260 16 1 0 1.879404 1.183828 -1.095725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081808 0.000000 3 H 1.080964 1.803962 0.000000 4 C 1.327667 2.124276 2.125901 0.000000 5 H 2.125902 3.099682 2.523955 1.080964 0.000000 6 H 2.124276 2.517376 3.099680 1.081808 1.803961 7 C 3.656734 4.074994 4.196364 3.061569 3.163560 8 H 3.417449 4.032894 3.694067 2.951648 2.829526 9 H 4.387904 4.867991 4.985609 3.519895 3.436192 10 C 3.061673 3.003413 3.164203 3.656942 4.197043 11 H 3.520055 3.267530 3.437263 4.388116 4.986480 12 H 2.951500 3.260875 2.829505 3.417991 3.695223 13 C 3.616532 3.665377 4.283302 3.335941 3.825977 14 C 3.336215 3.120490 3.826645 3.616355 4.283204 15 H 4.343063 4.238166 5.143382 3.963970 4.524125 16 H 3.964396 3.463292 4.525171 4.342673 5.143047 6 7 8 9 10 6 H 0.000000 7 C 3.004004 0.000000 8 H 3.261752 1.081071 0.000000 9 H 3.268406 1.079944 1.804523 0.000000 10 C 4.074760 3.012008 2.811473 4.091356 0.000000 11 H 4.867541 4.091356 3.849472 5.170277 1.079944 12 H 4.033257 2.811473 2.236271 3.849473 1.081071 13 C 3.120270 1.335702 2.134003 2.127310 2.491234 14 C 3.664756 2.491234 2.799500 3.480848 1.335702 15 H 3.462802 2.111908 3.097132 2.479066 3.405402 16 H 4.237051 3.405402 3.858862 4.289072 2.111908 11 12 13 14 15 11 H 0.000000 12 H 1.804522 0.000000 13 C 3.480849 2.799500 0.000000 14 C 2.127310 2.134003 1.468172 0.000000 15 H 4.289073 3.858862 1.094335 2.162460 0.000000 16 H 2.479066 3.097132 2.162460 1.094335 2.369385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800149 2.4777977 1.7838077 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9913560016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727829771082E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177826 0.000018844 -0.000218496 2 1 -0.000062757 -0.000011055 0.000026714 3 1 -0.000138924 -0.000010287 -0.000062592 4 6 -0.001177661 -0.000018000 -0.000218726 5 1 -0.000138901 0.000010376 -0.000062609 6 1 -0.000062727 0.000011103 0.000026691 7 6 0.000608452 0.000008783 0.000115975 8 1 0.000047615 0.000001421 0.000007654 9 1 0.000055704 0.000001133 0.000013787 10 6 0.000608354 -0.000009199 0.000115855 11 1 0.000055679 -0.000001166 0.000013762 12 1 0.000047627 -0.000001452 0.000007662 13 6 0.000613043 0.000001837 0.000105547 14 6 0.000612899 -0.000002294 0.000105426 15 1 0.000054728 -0.000000314 0.000011687 16 1 0.000054696 0.000000272 0.000011662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177826 RMS 0.000305682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011451838 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.05375 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012454 0.664428 -0.421452 2 1 0 -1.590098 1.259644 -1.220033 3 1 0 -2.426665 1.262211 0.378327 4 6 0 -2.012632 -0.663200 -0.422106 5 1 0 -2.427000 -1.261660 0.377086 6 1 0 -1.590435 -1.257743 -1.221272 7 6 0 0.757270 -1.505953 0.660490 8 1 0 0.207826 -1.117613 1.506667 9 1 0 0.778050 -2.585119 0.624932 10 6 0 0.758467 1.505687 0.660000 11 1 0 0.780049 2.584824 0.624055 12 1 0 0.208808 1.118060 1.506363 13 6 0 1.350036 -0.734612 -0.254735 14 6 0 1.350581 0.733577 -0.254999 15 1 0 1.890627 -1.185621 -1.092546 16 1 0 1.891438 1.183884 -1.093017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081850 0.000000 3 H 1.081000 1.804053 0.000000 4 C 1.327629 2.124277 2.125870 0.000000 5 H 2.125871 3.099705 2.523871 1.081001 0.000000 6 H 2.124277 2.517388 3.099704 1.081849 1.804052 7 C 3.681376 4.085956 4.228450 3.091053 3.206178 8 H 3.438452 4.039650 3.725218 2.976086 2.870368 9 H 4.409239 4.877932 5.013278 3.546543 3.476394 10 C 3.091158 3.018413 3.206819 3.681578 4.229119 11 H 3.546699 3.282431 3.477456 4.409442 5.014140 12 H 2.975946 3.269456 2.870359 3.438994 3.726368 13 C 3.645743 3.681473 4.318742 3.367588 3.865615 14 C 3.367861 3.139367 3.866282 3.645561 4.318636 15 H 4.371166 4.255705 5.176327 3.994728 4.561525 16 H 3.995147 3.484675 4.562565 4.370767 5.175982 6 7 8 9 10 6 H 0.000000 7 C 3.018999 0.000000 8 H 3.270325 1.081070 0.000000 9 H 3.283309 1.079951 1.804490 0.000000 10 C 4.085715 3.011640 2.811006 4.091003 0.000000 11 H 4.877473 4.091003 3.848959 5.169943 1.079951 12 H 4.040013 2.811006 2.235673 3.848959 1.081070 13 C 3.139144 1.335655 2.133980 2.127289 2.491111 14 C 3.680844 2.491111 2.799332 3.480777 1.335655 15 H 3.484188 2.111930 3.097152 2.479144 3.405340 16 H 4.254577 3.405341 3.858729 4.289098 2.111930 11 12 13 14 15 11 H 0.000000 12 H 1.804489 0.000000 13 C 3.480777 2.799332 0.000000 14 C 2.127289 2.133980 1.468189 0.000000 15 H 4.289098 3.858730 1.094338 2.162512 0.000000 16 H 2.479144 3.097152 2.162512 1.094338 2.369505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816211 2.4345115 1.7611525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7250615176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726230535072E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001392 0.000026974 -0.000162802 2 1 -0.000051254 -0.000016659 0.000044258 3 1 -0.000120381 -0.000015976 -0.000071045 4 6 -0.001001250 -0.000026247 -0.000163011 5 1 -0.000120360 0.000016070 -0.000071052 6 1 -0.000051226 0.000016682 0.000044245 7 6 0.000489936 0.000005628 0.000069127 8 1 0.000035235 0.000000669 0.000001220 9 1 0.000044557 0.000000766 0.000008756 10 6 0.000489859 -0.000005971 0.000069031 11 1 0.000044531 -0.000000794 0.000008731 12 1 0.000035253 -0.000000694 0.000001236 13 6 0.000550733 0.000001517 0.000097354 14 6 0.000550582 -0.000001926 0.000097234 15 1 0.000052606 -0.000000073 0.000013375 16 1 0.000052570 0.000000035 0.000013343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001392 RMS 0.000259671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020478090 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.31496 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032813 0.664419 -0.424493 2 1 0 -1.596747 1.259639 -1.215753 3 1 0 -2.460709 1.262187 0.368129 4 6 0 -2.032989 -0.663176 -0.425150 5 1 0 -2.461038 -1.261617 0.366881 6 1 0 -1.597079 -1.257727 -1.216999 7 6 0 0.766998 -1.505812 0.661552 8 1 0 0.215022 -1.117395 1.506051 9 1 0 0.788529 -2.584993 0.626658 10 6 0 0.768193 1.505539 0.661060 11 1 0 0.790521 2.584691 0.625775 12 1 0 0.216010 1.117837 1.505751 13 6 0 1.361463 -0.734622 -0.252640 14 6 0 1.362004 0.733579 -0.252907 15 1 0 1.904188 -1.185670 -1.089058 16 1 0 1.904987 1.183922 -1.089537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.081050 1.804194 0.000000 4 C 1.327596 2.124283 2.125855 0.000000 5 H 2.125856 3.099751 2.523803 1.081051 0.000000 6 H 2.124283 2.517366 3.099750 1.081911 1.804194 7 C 3.705177 4.093810 4.262159 3.119436 3.250643 8 H 3.457546 4.042402 3.757235 2.998234 2.912011 9 H 4.429850 4.885204 5.042338 3.572204 3.518309 10 C 3.119542 3.029164 3.251282 3.705374 4.262819 11 H 3.572355 3.293332 3.519360 4.430044 5.043188 12 H 2.998105 3.273038 2.912017 3.458090 3.758379 13 C 3.675317 3.695358 4.356787 3.399583 3.908074 14 C 3.399854 3.155633 3.908739 3.675128 4.356673 15 H 4.400505 4.272251 5.212266 4.026801 4.602252 16 H 4.027212 3.504826 4.603283 4.400095 5.211908 6 7 8 9 10 6 H 0.000000 7 C 3.029746 0.000000 8 H 3.273897 1.081074 0.000000 9 H 3.294212 1.079960 1.804463 0.000000 10 C 4.093563 3.011351 2.810657 4.090727 0.000000 11 H 4.884734 4.090727 3.848575 5.169685 1.079960 12 H 4.042767 2.810657 2.235232 3.848575 1.081074 13 C 3.155407 1.335616 2.133972 2.127273 2.491012 14 C 3.694719 2.491012 2.799215 3.480723 1.335616 15 H 3.504344 2.111949 3.097181 2.479210 3.405291 16 H 4.271108 3.405291 3.858642 4.289117 2.111949 11 12 13 14 15 11 H 0.000000 12 H 1.804462 0.000000 13 C 3.480723 2.799215 0.000000 14 C 2.127273 2.133971 1.468202 0.000000 15 H 4.289117 3.858642 1.094344 2.162551 0.000000 16 H 2.479210 3.097181 2.162551 1.094344 2.369592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842635 2.3928278 1.7388875 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4677045221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859787909E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852227 0.000039820 -0.000116225 2 1 -0.000045186 -0.000025435 0.000067621 3 1 -0.000100843 -0.000024914 -0.000086817 4 6 -0.000852111 -0.000039195 -0.000116423 5 1 -0.000100823 0.000025021 -0.000086812 6 1 -0.000045161 0.000025429 0.000067623 7 6 0.000392142 0.000004564 0.000030064 8 1 0.000025336 -0.000000009 -0.000004859 9 1 0.000035499 0.000000592 0.000004830 10 6 0.000392084 -0.000004844 0.000029991 11 1 0.000035476 -0.000000614 0.000004808 12 1 0.000025353 -0.000000013 -0.000004834 13 6 0.000495297 0.000000223 0.000090250 14 6 0.000495134 -0.000000594 0.000090122 15 1 0.000050032 0.000000285 0.000015351 16 1 0.000049997 -0.000000316 0.000015311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852227 RMS 0.000221699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036648457 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.57614 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052843 0.664412 -0.426929 2 1 0 -1.599987 1.259613 -1.208841 3 1 0 -2.497568 1.262173 0.356476 4 6 0 -2.053016 -0.663155 -0.427590 5 1 0 -2.497892 -1.261581 0.355221 6 1 0 -1.600314 -1.257694 -1.210094 7 6 0 0.775956 -1.505704 0.661899 8 1 0 0.220466 -1.117239 1.504083 9 1 0 0.798178 -2.584899 0.627595 10 6 0 0.777150 1.505425 0.661406 11 1 0 0.800162 2.584590 0.626706 12 1 0 0.221462 1.117676 1.503789 13 6 0 1.373368 -0.734632 -0.250423 14 6 0 1.373905 0.733579 -0.250692 15 1 0 1.919291 -1.185705 -1.084754 16 1 0 1.920077 1.183947 -1.085242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082002 0.000000 3 H 1.081120 1.804404 0.000000 4 C 1.327567 2.124293 2.125858 0.000000 5 H 2.125859 3.099829 2.523754 1.081121 0.000000 6 H 2.124294 2.517307 3.099828 1.082002 1.804404 7 C 3.727876 4.097774 4.297719 3.146420 3.297231 8 H 3.474338 4.040227 3.790292 3.017661 2.954690 9 H 4.449535 4.889168 5.073008 3.596640 3.562223 10 C 3.146527 3.034639 3.297868 3.728068 4.298368 11 H 3.596786 3.299321 3.563262 4.449720 5.073844 12 H 3.017546 3.270503 2.954713 3.474887 3.791433 13 C 3.705050 3.706267 4.397692 3.431705 3.953622 14 C 3.431974 3.168406 3.954284 3.704854 4.397568 15 H 4.430972 4.287225 5.251465 4.060067 4.646589 16 H 4.060466 3.523046 4.647607 4.430548 5.251094 6 7 8 9 10 6 H 0.000000 7 C 3.035215 0.000000 8 H 3.271350 1.081087 0.000000 9 H 3.300203 1.079969 1.804441 0.000000 10 C 4.097520 3.011129 2.810404 4.090517 0.000000 11 H 4.888688 4.090517 3.848296 5.169490 1.079969 12 H 4.040596 2.810404 2.234916 3.848296 1.081087 13 C 3.168177 1.335584 2.133978 2.127263 2.490935 14 C 3.705617 2.490935 2.799141 3.480682 1.335584 15 H 3.522572 2.111968 3.097220 2.479269 3.405251 16 H 4.286064 3.405251 3.858593 4.289134 2.111968 11 12 13 14 15 11 H 0.000000 12 H 1.804440 0.000000 13 C 3.480683 2.799141 0.000000 14 C 2.127263 2.133978 1.468211 0.000000 15 H 4.289134 3.858594 1.094353 2.162581 0.000000 16 H 2.479270 3.097220 2.162581 1.094353 2.369652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881097 2.3530152 1.7171712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2219142139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723673215975E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727431 0.000059538 -0.000077325 2 1 -0.000046552 -0.000038821 0.000099449 3 1 -0.000077921 -0.000038556 -0.000112373 4 6 -0.000727338 -0.000059000 -0.000077519 5 1 -0.000077899 0.000038686 -0.000112352 6 1 -0.000046526 0.000038781 0.000099470 7 6 0.000312427 0.000005679 -0.000003053 8 1 0.000017794 -0.000000678 -0.000010894 9 1 0.000028169 0.000000603 0.000001765 10 6 0.000312388 -0.000005906 -0.000003099 11 1 0.000028146 -0.000000620 0.000001743 12 1 0.000017813 0.000000655 -0.000010855 13 6 0.000446566 -0.000002214 0.000084746 14 6 0.000446390 0.000001877 0.000084608 15 1 0.000047005 0.000000803 0.000017871 16 1 0.000046969 -0.000000827 0.000017820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727431 RMS 0.000191514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064373687 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 7.83728 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072332 0.664408 -0.428685 2 1 0 -1.599157 1.259562 -1.198685 3 1 0 -2.537460 1.262171 0.342912 4 6 0 -2.072502 -0.663135 -0.429350 5 1 0 -2.537779 -1.261554 0.341650 6 1 0 -1.599478 -1.257640 -1.199944 7 6 0 0.784024 -1.505621 0.661479 8 1 0 0.223985 -1.117128 1.500658 9 1 0 0.806897 -2.584829 0.627721 10 6 0 0.785217 1.505336 0.660984 11 1 0 0.808873 2.584514 0.626825 12 1 0 0.224994 1.117562 1.500373 13 6 0 1.385651 -0.734640 -0.248108 14 6 0 1.386183 0.733579 -0.248382 15 1 0 1.935872 -1.185730 -1.079618 16 1 0 1.936640 1.183960 -1.080120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082129 0.000000 3 H 1.081216 1.804699 0.000000 4 C 1.327543 2.124311 2.125883 0.000000 5 H 2.125884 3.099947 2.523725 1.081216 0.000000 6 H 2.124311 2.517203 3.099946 1.082129 1.804699 7 C 3.749167 4.097072 4.335253 3.171661 3.346078 8 H 3.488454 4.032240 3.824529 3.033957 2.998583 9 H 4.468053 4.889193 5.105414 3.619565 3.608290 10 C 3.171771 3.033812 3.346712 3.749354 4.335892 11 H 3.619704 3.299484 3.609314 4.468228 5.106236 12 H 3.033862 3.260767 2.998629 3.489011 3.825669 13 C 3.734647 3.713424 4.441549 3.463638 4.002344 14 C 3.463903 3.176789 4.003001 3.734443 4.441415 15 H 4.462334 4.300007 5.294007 4.094266 4.694604 16 H 4.094650 3.538592 4.695605 4.461892 5.293618 6 7 8 9 10 6 H 0.000000 7 C 3.034382 0.000000 8 H 3.261597 1.081107 0.000000 9 H 3.300369 1.079978 1.804426 0.000000 10 C 4.096812 3.010957 2.810222 4.090358 0.000000 11 H 4.888700 4.090358 3.848095 5.169344 1.079978 12 H 4.032616 2.810222 2.234690 3.848095 1.081107 13 C 3.176558 1.335559 2.133998 2.127260 2.490875 14 C 3.712761 2.490875 2.799100 3.480655 1.335559 15 H 3.538128 2.111990 3.097270 2.479328 3.405222 16 H 4.298825 3.405222 3.858575 4.289150 2.111989 11 12 13 14 15 11 H 0.000000 12 H 1.804425 0.000000 13 C 3.480655 2.799100 0.000000 14 C 2.127260 2.133998 1.468218 0.000000 15 H 4.289150 3.858576 1.094364 2.162604 0.000000 16 H 2.479328 3.097270 2.162604 1.094364 2.369690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933251 2.3154057 1.6962027 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9908853032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630149261E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624491 0.000088202 -0.000044951 2 1 -0.000057874 -0.000058210 0.000141936 3 1 -0.000048745 -0.000058301 -0.000149769 4 6 -0.000624423 -0.000087736 -0.000045154 5 1 -0.000048720 0.000058463 -0.000149724 6 1 -0.000057846 0.000058126 0.000141981 7 6 0.000248595 0.000008764 -0.000031619 8 1 0.000012456 -0.000001397 -0.000017057 9 1 0.000022290 0.000000768 -0.000000642 10 6 0.000248578 -0.000008943 -0.000031631 11 1 0.000022266 -0.000000779 -0.000000667 12 1 0.000012474 0.000001371 -0.000016993 13 6 0.000404284 -0.000005820 0.000081188 14 6 0.000404089 0.000005507 0.000081027 15 1 0.000043552 0.000001506 0.000021074 16 1 0.000043515 -0.000001519 0.000021001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624491 RMS 0.000169674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106034449 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.09838 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091043 0.664404 -0.429714 2 1 0 -1.593830 1.259485 -1.184713 3 1 0 -2.580316 1.262182 0.326969 4 6 0 -2.091211 -0.663118 -0.430382 5 1 0 -2.580630 -1.261535 0.325701 6 1 0 -1.594147 -1.257564 -1.185978 7 6 0 0.791104 -1.505558 0.660272 8 1 0 0.225510 -1.117049 1.495747 9 1 0 0.814606 -2.584779 0.627039 10 6 0 0.792297 1.505267 0.659778 11 1 0 0.816571 2.584457 0.626134 12 1 0 0.226537 1.117480 1.495475 13 6 0 1.398161 -0.734647 -0.245732 14 6 0 1.398686 0.733577 -0.246011 15 1 0 1.953738 -1.185747 -1.073684 16 1 0 1.954482 1.183965 -1.074204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082296 0.000000 3 H 1.081339 1.805088 0.000000 4 C 1.327522 2.124336 2.125931 0.000000 5 H 2.125932 3.100107 2.523717 1.081339 0.000000 6 H 2.124336 2.517049 3.100106 1.082296 1.805087 7 C 3.768763 4.091130 4.374694 3.194834 3.397068 8 H 3.499628 4.017808 3.859979 3.046838 3.043732 9 H 4.485166 4.884810 5.139517 3.640699 3.656420 10 C 3.194948 3.025915 3.397701 3.768946 4.375321 11 H 3.640830 3.293138 3.657425 4.485328 5.140320 12 H 3.046770 3.243040 3.043808 3.500201 3.861123 13 C 3.763740 3.716216 4.488161 3.494986 4.054001 14 C 3.495245 3.180078 4.054649 3.763526 4.488015 15 H 4.494220 4.310073 5.339647 4.128994 4.746000 16 H 4.129356 3.550836 4.746977 4.493757 5.339236 6 7 8 9 10 6 H 0.000000 7 C 3.026476 0.000000 8 H 3.243847 1.081135 0.000000 9 H 3.294027 1.079988 1.804416 0.000000 10 C 4.090863 3.010825 2.810094 4.090237 0.000000 11 H 4.884306 4.090237 3.847951 5.169237 1.079988 12 H 4.018198 2.810094 2.234529 3.847951 1.081135 13 C 3.179845 1.335540 2.134031 2.127264 2.490829 14 C 3.715539 2.490829 2.799085 3.480639 1.335539 15 H 3.550388 2.112014 3.097332 2.479389 3.405201 16 H 4.308865 3.405201 3.858582 4.289169 2.112013 11 12 13 14 15 11 H 0.000000 12 H 1.804416 0.000000 13 C 3.480639 2.799085 0.000000 14 C 2.127264 2.134031 1.468224 0.000000 15 H 4.289169 3.858583 1.094378 2.162621 0.000000 16 H 2.479389 3.097332 2.162621 1.094378 2.369713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000283 2.2803375 1.6761966 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7779124859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000422 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693527897E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541116 0.000126490 -0.000018262 2 1 -0.000081294 -0.000084053 0.000194987 3 1 -0.000010867 -0.000084599 -0.000198809 4 6 -0.000541070 -0.000126085 -0.000018478 5 1 -0.000010837 0.000084804 -0.000198735 6 1 -0.000081264 0.000083918 0.000195063 7 6 0.000198710 0.000013333 -0.000056378 8 1 0.000009062 -0.000002176 -0.000023249 9 1 0.000017650 0.000001041 -0.000002541 10 6 0.000198718 -0.000013464 -0.000056347 11 1 0.000017626 -0.000001048 -0.000002568 12 1 0.000009076 0.000002141 -0.000023150 13 6 0.000368148 -0.000010376 0.000079543 14 6 0.000367926 0.000010071 0.000079340 15 1 0.000039783 0.000002362 0.000024845 16 1 0.000039750 -0.000002360 0.000024739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541116 RMS 0.000157509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169472719 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 8.35946 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108772 0.664402 -0.430018 2 1 0 -1.584043 1.259378 -1.166540 3 1 0 -2.625678 1.262205 0.308253 4 6 0 -2.108937 -0.663102 -0.430689 5 1 0 -2.625988 -1.261524 0.306981 6 1 0 -1.584355 -1.257465 -1.167810 7 6 0 0.797162 -1.505510 0.658317 8 1 0 0.225135 -1.116995 1.489443 9 1 0 0.821278 -2.584744 0.625596 10 6 0 0.798357 1.505213 0.657824 11 1 0 0.823232 2.584417 0.624683 12 1 0 0.226188 1.117424 1.489191 13 6 0 1.410712 -0.734654 -0.243328 14 6 0 1.411227 0.733575 -0.243614 15 1 0 1.972571 -1.185759 -1.067047 16 1 0 1.973282 1.183965 -1.067592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082498 0.000000 3 H 1.081483 1.805554 0.000000 4 C 1.327504 2.124364 2.125998 0.000000 5 H 2.125998 3.100300 2.523730 1.081483 0.000000 6 H 2.124364 2.516843 3.100299 1.082498 1.805554 7 C 3.786482 4.079810 4.415725 3.215742 3.449771 8 H 3.507824 3.996814 3.896529 3.056275 3.089985 9 H 4.500718 4.875920 5.175058 3.659864 3.706220 10 C 3.215862 3.010743 3.450401 3.786663 4.416341 11 H 3.659986 3.280119 3.707202 4.500867 5.175839 12 H 3.056245 3.217141 3.090099 3.508422 3.897682 13 C 3.791962 3.714437 4.536974 3.525359 4.107965 14 C 3.525610 3.178035 4.108602 3.791736 4.536814 15 H 4.526176 4.317187 5.387753 4.163752 4.800046 16 H 4.164086 3.559500 4.800990 4.525684 5.387313 6 7 8 9 10 6 H 0.000000 7 C 3.011293 0.000000 8 H 3.217915 1.081170 0.000000 9 H 3.281013 1.079999 1.804413 0.000000 10 C 4.079540 3.010724 2.810009 4.090148 0.000000 11 H 4.875403 4.090148 3.847853 5.169161 1.079999 12 H 3.997226 2.810008 2.234419 3.847853 1.081170 13 C 3.177801 1.335525 2.134074 2.127274 2.490795 14 C 3.713743 2.490795 2.799091 3.480633 1.335525 15 H 3.559075 2.112040 3.097403 2.479451 3.405186 16 H 4.315947 3.405186 3.858608 4.289191 2.112039 11 12 13 14 15 11 H 0.000000 12 H 1.804412 0.000000 13 C 3.480633 2.799091 0.000000 14 C 2.127274 2.134074 1.468229 0.000000 15 H 4.289191 3.858609 1.094393 2.162636 0.000000 16 H 2.479451 3.097402 2.162636 1.094393 2.369724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082422 2.2480402 1.6573256 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854786681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 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) = 0.720830874846E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475076 0.000172086 0.000003294 2 1 -0.000116942 -0.000114787 0.000254259 3 1 0.000036169 -0.000115876 -0.000255110 4 6 -0.000475045 -0.000171732 0.000003059 5 1 0.000036206 0.000116128 -0.000255000 6 1 -0.000116907 0.000114600 0.000254377 7 6 0.000160906 0.000018549 -0.000077329 8 1 0.000007200 -0.000002946 -0.000029031 9 1 0.000014074 0.000001354 -0.000004024 10 6 0.000160948 -0.000018629 -0.000077238 11 1 0.000014044 -0.000001356 -0.000004060 12 1 0.000007216 0.000002898 -0.000028876 13 6 0.000337807 -0.000015288 0.000079296 14 6 0.000337541 0.000014978 0.000079032 15 1 0.000035947 0.000003269 0.000028755 16 1 0.000035912 -0.000003247 0.000028596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475076 RMS 0.000155797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248159297 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.62055 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125429 0.664400 -0.429671 2 1 0 -1.570415 1.259242 -1.144094 3 1 0 -2.672739 1.262240 0.286544 4 6 0 -2.125590 -0.663088 -0.430343 5 1 0 -2.673044 -1.261520 0.285269 6 1 0 -1.570721 -1.257342 -1.145367 7 6 0 0.802267 -1.505475 0.655714 8 1 0 0.223140 -1.116962 1.481962 9 1 0 0.826985 -2.584722 0.623497 10 6 0 0.803466 1.505174 0.655225 11 1 0 0.828922 2.584390 0.622573 12 1 0 0.224235 1.117391 1.481741 13 6 0 1.423132 -0.734660 -0.240929 14 6 0 1.423634 0.733573 -0.241225 15 1 0 1.991986 -1.185766 -1.059854 16 1 0 1.992646 1.183960 -1.060436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082718 0.000000 3 H 1.081631 1.806060 0.000000 4 C 1.327488 2.124385 2.126073 0.000000 5 H 2.126074 3.100502 2.523761 1.081631 0.000000 6 H 2.124386 2.516585 3.100501 1.082718 1.806060 7 C 3.802344 4.063569 4.457825 3.234422 3.503503 8 H 3.513313 3.969806 3.933922 3.062588 3.137013 9 H 4.514720 4.862917 5.211594 3.677085 3.757055 10 C 3.234552 2.988870 3.504132 3.802524 4.458429 11 H 3.677195 3.260974 3.758008 4.514852 5.212347 12 H 3.062616 3.183693 3.137185 3.513951 3.935097 13 C 3.819068 3.708461 4.587156 3.554495 4.163307 14 C 3.554735 3.171093 4.163928 3.818825 4.586977 15 H 4.557779 4.321558 5.437387 4.198084 4.855677 16 H 4.198374 3.564838 4.856572 4.557244 5.436907 6 7 8 9 10 6 H 0.000000 7 C 2.989403 0.000000 8 H 3.184415 1.081210 0.000000 9 H 3.261872 1.080010 1.804413 0.000000 10 C 4.063298 3.010649 2.809959 4.090086 0.000000 11 H 4.862387 4.090086 3.847795 5.169112 1.080010 12 H 3.970254 2.809959 2.234353 3.847795 1.081210 13 C 3.170861 1.335514 2.134124 2.127287 2.490770 14 C 3.707746 2.490770 2.799114 3.480635 1.335514 15 H 3.564451 2.112065 3.097479 2.479512 3.405177 16 H 4.320272 3.405177 3.858650 4.289214 2.112064 11 12 13 14 15 11 H 0.000000 12 H 1.804412 0.000000 13 C 3.480635 2.799114 0.000000 14 C 2.127287 2.134124 1.468234 0.000000 15 H 4.289214 3.858650 1.094408 2.162647 0.000000 16 H 2.479511 3.097478 2.162647 1.094408 2.369727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178658 2.2185052 1.6396502 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141875249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016128027E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424110 0.000219360 0.000019976 2 1 -0.000161700 -0.000146596 0.000311242 3 1 0.000089633 -0.000148334 -0.000310155 4 6 -0.000424088 -0.000219049 0.000019717 5 1 0.000089675 0.000148623 -0.000310002 6 1 -0.000161665 0.000146368 0.000311405 7 6 0.000133389 0.000023381 -0.000093865 8 1 0.000006401 -0.000003600 -0.000033747 9 1 0.000011404 0.000001635 -0.000005151 10 6 0.000133477 -0.000023391 -0.000093685 11 1 0.000011377 -0.000001629 -0.000005194 12 1 0.000006391 0.000003528 -0.000033503 13 6 0.000312747 -0.000019763 0.000079624 14 6 0.000312415 0.000019411 0.000079249 15 1 0.000032336 0.000004079 0.000032166 16 1 0.000032318 -0.000004025 0.000031922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424110 RMS 0.000162537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332943810 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.88168 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141087 0.664398 -0.428805 2 1 0 -1.554076 1.259080 -1.117658 3 1 0 -2.720518 1.262285 0.261849 4 6 0 -2.141246 -0.663075 -0.429477 5 1 0 -2.720818 -1.261522 0.260572 6 1 0 -1.554376 -1.257200 -1.118930 7 6 0 0.806596 -1.505452 0.652613 8 1 0 0.219964 -1.116952 1.473611 9 1 0 0.831895 -2.584712 0.620888 10 6 0 0.807802 1.505146 0.652130 11 1 0 0.833814 2.584376 0.619950 12 1 0 0.221116 1.117379 1.473435 13 6 0 1.435314 -0.734667 -0.238552 14 6 0 1.435798 0.733572 -0.238861 15 1 0 2.011611 -1.185770 -1.052278 16 1 0 2.012205 1.183953 -1.052909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082935 0.000000 3 H 1.081763 1.806554 0.000000 4 C 1.327473 2.124392 2.126146 0.000000 5 H 2.126146 3.100684 2.523807 1.081763 0.000000 6 H 2.124392 2.516280 3.100684 1.082934 1.806553 7 C 3.816615 4.043423 4.500399 3.251198 3.557505 8 H 3.516668 3.937946 3.971847 3.066441 3.184425 9 H 4.527383 4.846663 5.248613 3.692632 3.808206 10 C 3.251342 2.961616 3.558137 3.816797 4.500992 11 H 3.692727 3.236929 3.809125 4.527495 5.249333 12 H 3.066547 3.144066 3.184674 3.517363 3.973057 13 C 3.845026 3.699231 4.637797 3.582368 4.219020 14 C 3.582592 3.160347 4.219622 3.844763 4.637595 15 H 4.588763 4.323852 5.487527 4.231704 4.911741 16 H 4.231935 3.567660 4.912574 4.588173 5.486992 6 7 8 9 10 6 H 0.000000 7 C 2.962125 0.000000 8 H 3.144714 1.081252 0.000000 9 H 3.237831 1.080023 1.804417 0.000000 10 C 4.043154 3.010598 2.809943 4.090049 0.000000 11 H 4.846118 4.090049 3.847775 5.169089 1.080023 12 H 3.938446 2.809943 2.234331 3.847775 1.081251 13 C 3.160119 1.335504 2.134179 2.127303 2.490753 14 C 3.698491 2.490753 2.799151 3.480643 1.335504 15 H 3.567326 2.112088 3.097556 2.479567 3.405172 16 H 4.322509 3.405172 3.858703 4.289238 2.112087 11 12 13 14 15 11 H 0.000000 12 H 1.804415 0.000000 13 C 3.480643 2.799152 0.000000 14 C 2.127303 2.134178 1.468239 0.000000 15 H 4.289238 3.858704 1.094424 2.162657 0.000000 16 H 2.479566 3.097555 2.162657 1.094423 2.369723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286801 2.1914199 1.6230753 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2621244841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231619664E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385981 0.000261299 0.000031823 2 1 -0.000209759 -0.000174720 0.000356313 3 1 0.000144174 -0.000177229 -0.000354355 4 6 -0.000385957 -0.000261022 0.000031548 5 1 0.000144216 0.000177542 -0.000354160 6 1 -0.000209727 0.000174467 0.000356520 7 6 0.000114602 0.000026957 -0.000105158 8 1 0.000006219 -0.000004034 -0.000036805 9 1 0.000009540 0.000001822 -0.000005927 10 6 0.000114748 -0.000026895 -0.000104869 11 1 0.000009509 -0.000001808 -0.000005980 12 1 0.000006193 0.000003939 -0.000036462 13 6 0.000292129 -0.000023098 0.000079677 14 6 0.000291722 0.000022693 0.000079174 15 1 0.000029189 0.000004659 0.000034501 16 1 0.000029183 -0.000004573 0.000034161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385981 RMS 0.000172962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419951564 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140697 0.664399 -0.428741 2 1 0 -1.552727 1.259058 -1.115598 3 1 0 -2.721090 1.262277 0.259902 4 6 0 -2.140856 -0.663076 -0.429413 5 1 0 -2.721390 -1.261512 0.258625 6 1 0 -1.553027 -1.257180 -1.116870 7 6 0 0.806546 -1.505450 0.652665 8 1 0 0.220247 -1.116949 1.473852 9 1 0 0.831817 -2.584711 0.620928 10 6 0 0.807752 1.505144 0.652182 11 1 0 0.833736 2.584375 0.619991 12 1 0 0.221398 1.117377 1.473675 13 6 0 1.434948 -0.734668 -0.238677 14 6 0 1.435432 0.733573 -0.238985 15 1 0 2.010938 -1.185773 -1.052570 16 1 0 2.011533 1.183955 -1.053200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082174 0.000000 3 H 1.080992 1.804739 0.000000 4 C 1.327475 2.123992 2.125749 0.000000 5 H 2.125749 3.099603 2.523789 1.080992 0.000000 6 H 2.123992 2.516238 3.099602 1.082174 1.804738 7 C 3.816271 4.041710 4.500976 3.250795 3.558244 8 H 3.516692 3.936254 3.973142 3.066469 3.186048 9 H 4.527070 4.845217 5.249077 3.692247 3.808858 10 C 3.250938 2.959301 3.558875 3.816453 4.501568 11 H 3.692343 3.234801 3.809776 4.527183 5.249796 12 H 3.066573 3.141962 3.186295 3.517385 3.974350 13 C 3.844314 3.697314 4.637782 3.581603 4.219007 14 C 3.581828 3.158113 4.219608 3.844051 4.637581 15 H 4.587850 4.322138 5.487041 4.230713 4.911201 16 H 4.230946 3.565597 4.912036 4.587262 5.486507 6 7 8 9 10 6 H 0.000000 7 C 2.959810 0.000000 8 H 3.142611 1.081215 0.000000 9 H 3.235701 1.080024 1.804389 0.000000 10 C 4.041442 3.010594 2.809925 4.090045 0.000000 11 H 4.844674 4.090046 3.847759 5.169087 1.080024 12 H 3.936753 2.809924 2.234326 3.847758 1.081215 13 C 3.157884 1.335472 2.134102 2.127286 2.490735 14 C 3.696575 2.490735 2.799093 3.480634 1.335472 15 H 3.565260 2.112009 3.097437 2.479506 3.405124 16 H 4.320797 3.405124 3.858609 4.289205 2.112009 11 12 13 14 15 11 H 0.000000 12 H 1.804389 0.000000 13 C 3.480634 2.799093 0.000000 14 C 2.127286 2.134102 1.468241 0.000000 15 H 4.289205 3.858610 1.094387 2.162641 0.000000 16 H 2.479506 3.097437 2.162641 1.094387 2.369728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288862 2.1921960 1.6234704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2734244211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216785469E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389192 0.000000464 0.000027702 2 1 0.000037592 -0.000000794 0.000063621 3 1 -0.000103259 -0.000000309 -0.000059040 4 6 -0.000389114 -0.000000173 0.000027711 5 1 -0.000103248 0.000000408 -0.000059038 6 1 0.000037605 0.000000744 0.000063625 7 6 0.000103846 0.000000482 -0.000083813 8 1 -0.000007396 -0.000000021 -0.000018515 9 1 0.000009925 0.000000008 -0.000006017 10 6 0.000104073 -0.000000588 -0.000083610 11 1 0.000009880 -0.000000018 -0.000006048 12 1 -0.000007252 0.000000019 -0.000018402 13 6 0.000306782 -0.000000227 0.000059728 14 6 0.000306269 0.000000028 0.000059349 15 1 0.000041826 0.000000008 0.000016436 16 1 0.000041663 -0.000000031 0.000016312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389192 RMS 0.000109863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626448 Magnitude of analytic gradient = 0.0007611499 Magnitude of difference = 0.0000048392 Angle between gradients (degrees)= 0.3461 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692735560 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.14286 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156004 0.664397 -0.427579 2 1 0 -1.536532 1.258900 -1.087836 3 1 0 -2.768032 1.262338 0.234437 4 6 0 -2.156160 -0.663062 -0.428250 5 1 0 -2.768327 -1.261529 0.233162 6 1 0 -1.536826 -1.257044 -1.089105 7 6 0 0.810421 -1.505439 0.649187 8 1 0 0.216146 -1.116964 1.464738 9 1 0 0.836277 -2.584714 0.617930 10 6 0 0.811638 1.505129 0.648714 11 1 0 0.838171 2.584374 0.616976 12 1 0 0.217378 1.117390 1.464624 13 6 0 1.447242 -0.734674 -0.236210 14 6 0 1.447702 0.733572 -0.236536 15 1 0 2.031169 -1.185772 -1.044502 16 1 0 2.031673 1.183944 -1.045200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083107 0.000000 3 H 1.081839 1.806934 0.000000 4 C 1.327459 2.124366 2.126195 0.000000 5 H 2.126195 3.100793 2.523867 1.081840 0.000000 6 H 2.124367 2.515945 3.100793 1.083107 1.806933 7 C 3.829790 4.020822 4.542899 3.266661 3.611095 8 H 3.518694 3.902851 4.009993 3.068757 3.231836 9 H 4.539114 4.828378 5.285634 3.707009 3.859020 10 C 3.266824 2.930894 3.611733 3.829978 4.543483 11 H 3.707087 3.209747 3.859899 4.539202 5.286314 12 H 3.068970 3.100206 3.232189 3.519470 4.011258 13 C 3.870065 3.688158 4.688081 3.609226 4.274214 14 C 3.609429 3.147433 4.274789 3.869775 4.687851 15 H 4.619106 4.325135 5.537261 4.264589 4.967225 16 H 4.264742 3.569246 4.967976 4.618441 5.536655 6 7 8 9 10 6 H 0.000000 7 C 2.931369 0.000000 8 H 3.100750 1.081295 0.000000 9 H 3.210653 1.080037 1.804422 0.000000 10 C 4.020560 3.010569 2.809961 4.090034 0.000000 11 H 4.827817 4.090034 3.847794 5.169089 1.080037 12 H 3.903422 2.809959 2.234354 3.847792 1.081294 13 C 3.147214 1.335495 2.134236 2.127318 2.490744 14 C 3.687388 2.490743 2.799204 3.480657 1.335495 15 H 3.568985 2.112107 3.097633 2.479614 3.405171 16 H 4.323717 3.405170 3.858770 4.289261 2.112106 11 12 13 14 15 11 H 0.000000 12 H 1.804420 0.000000 13 C 3.480657 2.799204 0.000000 14 C 2.127318 2.134235 1.468246 0.000000 15 H 4.289260 3.858770 1.094439 2.162666 0.000000 16 H 2.479613 3.097630 2.162665 1.094438 2.369716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403763 2.1661799 1.6073484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1249165330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468473318E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358450 0.000285383 0.000038662 2 1 -0.000247067 -0.000190573 0.000374588 3 1 0.000186324 -0.000193945 -0.000372718 4 6 -0.000358416 -0.000285130 0.000038385 5 1 0.000186361 0.000194253 -0.000372491 6 1 -0.000247043 0.000190322 0.000374825 7 6 0.000103443 0.000029240 -0.000110828 8 1 0.000006589 -0.000004261 -0.000038162 9 1 0.000008373 0.000001928 -0.000006342 10 6 0.000103661 -0.000029084 -0.000110397 11 1 0.000008341 -0.000001905 -0.000006410 12 1 0.000006533 0.000004133 -0.000037684 13 6 0.000274554 -0.000025302 0.000079184 14 6 0.000274047 0.000024811 0.000078505 15 1 0.000026367 0.000005013 0.000035677 16 1 0.000026384 -0.000004883 0.000035206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374825 RMS 0.000179090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462026973 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155550 0.664397 -0.427506 2 1 0 -1.535140 1.258876 -1.085541 3 1 0 -2.768525 1.262327 0.232263 4 6 0 -2.155706 -0.663063 -0.428178 5 1 0 -2.768820 -1.261516 0.230989 6 1 0 -1.535433 -1.257022 -1.086810 7 6 0 0.810377 -1.505437 0.649263 8 1 0 0.216512 -1.116961 1.465060 9 1 0 0.836201 -2.584713 0.617991 10 6 0 0.811594 1.505127 0.648790 11 1 0 0.838097 2.584373 0.617037 12 1 0 0.217740 1.117388 1.464944 13 6 0 1.446801 -0.734675 -0.236369 14 6 0 1.447262 0.733573 -0.236694 15 1 0 2.030347 -1.185775 -1.044881 16 1 0 2.030854 1.183947 -1.045578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082277 0.000000 3 H 1.080997 1.804954 0.000000 4 C 1.327460 2.123930 2.125760 0.000000 5 H 2.125761 3.099612 2.523844 1.080997 0.000000 6 H 2.123930 2.515899 3.099611 1.082277 1.804953 7 C 3.829404 4.019007 4.543451 3.266209 3.611800 8 H 3.518768 3.901083 4.011390 3.068842 3.233579 9 H 4.538762 4.826847 5.286072 3.706578 3.859637 10 C 3.266372 2.928430 3.612437 3.829592 4.544033 11 H 3.706656 3.207486 3.860515 4.538851 5.286752 12 H 3.069052 3.097996 3.233928 3.519541 4.012652 13 C 3.869221 3.686097 4.687921 3.608320 4.274043 14 C 3.608525 3.145029 4.274618 3.868932 4.687691 15 H 4.618011 4.323270 5.536558 4.263401 4.966445 16 H 4.263558 3.567005 4.967199 4.617350 5.535953 6 7 8 9 10 6 H 0.000000 7 C 2.928905 0.000000 8 H 3.098543 1.081255 0.000000 9 H 3.208389 1.080038 1.804393 0.000000 10 C 4.018745 3.010564 2.809941 4.090030 0.000000 11 H 4.826288 4.090031 3.847777 5.169086 1.080038 12 H 3.901653 2.809940 2.234350 3.847776 1.081255 13 C 3.144808 1.335460 2.134154 2.127299 2.490724 14 C 3.685327 2.490724 2.799141 3.480647 1.335460 15 H 3.566738 2.112021 3.097505 2.479547 3.405118 16 H 4.321856 3.405119 3.858668 4.289225 2.112021 11 12 13 14 15 11 H 0.000000 12 H 1.804393 0.000000 13 C 3.480647 2.799141 0.000000 14 C 2.127299 2.134154 1.468248 0.000000 15 H 4.289224 3.858669 1.094399 2.162648 0.000000 16 H 2.479547 3.097504 2.162648 1.094399 2.369722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405583 2.1670606 1.6078076 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1375000592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450992232E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361992 0.000000649 0.000033261 2 1 0.000037654 -0.000000954 0.000068685 3 1 -0.000098789 -0.000000449 -0.000063312 4 6 -0.000361909 -0.000000382 0.000033305 5 1 -0.000098776 0.000000551 -0.000063305 6 1 0.000037667 0.000000897 0.000068694 7 6 0.000091256 0.000000247 -0.000087033 8 1 -0.000007985 -0.000000075 -0.000018698 9 1 0.000008763 -0.000000013 -0.000006378 10 6 0.000091590 -0.000000345 -0.000086735 11 1 0.000008708 0.000000004 -0.000006416 12 1 -0.000007795 0.000000073 -0.000018546 13 6 0.000291086 -0.000000262 0.000057331 14 6 0.000290431 0.000000079 0.000056838 15 1 0.000040151 0.000000018 0.000016237 16 1 0.000039939 -0.000000039 0.000016071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361992 RMS 0.000103706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007207009 Magnitude of analytic gradient = 0.0007184945 Magnitude of difference = 0.0000063800 Angle between gradients (degrees)= 0.4766 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765483389 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.40407 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170491 0.664395 -0.426179 2 1 0 -1.519040 1.258710 -1.055360 3 1 0 -2.814657 1.262393 0.204656 4 6 0 -2.170644 -0.663050 -0.426848 5 1 0 -2.814946 -1.261536 0.203385 6 1 0 -1.519327 -1.256881 -1.056624 7 6 0 0.814018 -1.505436 0.645611 8 1 0 0.212182 -1.116998 1.455671 9 1 0 0.840396 -2.584727 0.614790 10 6 0 0.815253 1.505122 0.645153 11 1 0 0.842261 2.584382 0.613815 12 1 0 0.213523 1.117424 1.455643 13 6 0 1.458953 -0.734682 -0.233888 14 6 0 1.459382 0.733572 -0.234238 15 1 0 2.050479 -1.185773 -1.036659 16 1 0 2.050862 1.183935 -1.037450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083267 0.000000 3 H 1.081899 1.807285 0.000000 4 C 1.327445 2.124329 2.126236 0.000000 5 H 2.126237 3.100879 2.523929 1.081899 0.000000 6 H 2.124330 2.515592 3.100879 1.083267 1.807284 7 C 3.842421 3.997120 4.585041 3.281462 3.663937 8 H 3.520207 3.866057 4.048246 3.070473 3.279118 9 H 4.550368 4.809193 5.322401 3.720781 3.909170 10 C 3.281652 2.898514 3.664587 3.842620 4.585618 11 H 3.720835 3.181083 3.910001 4.550427 5.323034 12 H 3.070832 3.053992 3.279612 3.521094 4.049595 13 C 3.894516 3.676529 4.737549 3.635428 4.328394 14 C 3.635603 3.133849 4.328936 3.894193 4.737283 15 H 4.648914 4.326351 5.586048 4.296858 5.021535 16 H 4.296906 3.570730 5.022177 4.648150 5.585346 6 7 8 9 10 6 H 0.000000 7 C 2.898945 0.000000 8 H 3.054393 1.081336 0.000000 9 H 3.181994 1.080053 1.804428 0.000000 10 C 3.996870 3.010558 2.810008 4.090039 0.000000 11 H 4.808614 4.090039 3.847848 5.169109 1.080053 12 H 3.866727 2.810007 2.234422 3.847846 1.081334 13 C 3.133646 1.335485 2.134294 2.127330 2.490740 14 C 3.675721 2.490740 2.799269 3.480675 1.335485 15 H 3.570570 2.112120 3.097704 2.479648 3.405171 16 H 4.324835 3.405171 3.858845 4.289281 2.112119 11 12 13 14 15 11 H 0.000000 12 H 1.804426 0.000000 13 C 3.480675 2.799269 0.000000 14 C 2.127330 2.134292 1.468254 0.000000 15 H 4.289280 3.858846 1.094453 2.162674 0.000000 16 H 2.479647 3.097701 2.162674 1.094452 2.369708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526217 2.1421192 1.5921743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9970370489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000335 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) = 0.717728872089E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339509 0.000303225 0.000040458 2 1 -0.000283730 -0.000202162 0.000380645 3 1 0.000226564 -0.000206576 -0.000379832 4 6 -0.000339471 -0.000302990 0.000040178 5 1 0.000226592 0.000206869 -0.000379579 6 1 -0.000283717 0.000201924 0.000380900 7 6 0.000098595 0.000029523 -0.000110024 8 1 0.000007143 -0.000004198 -0.000037343 9 1 0.000007817 0.000001896 -0.000006371 10 6 0.000098901 -0.000029256 -0.000109425 11 1 0.000007781 -0.000001863 -0.000006459 12 1 0.000007053 0.000004034 -0.000036705 13 6 0.000259218 -0.000025745 0.000077334 14 6 0.000258583 0.000025141 0.000076431 15 1 0.000024069 0.000005031 0.000035213 16 1 0.000024111 -0.000004852 0.000034578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380900 RMS 0.000184042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511545647 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169984 0.664396 -0.426103 2 1 0 -1.517627 1.258686 -1.052847 3 1 0 -2.815071 1.262382 0.202260 4 6 0 -2.170137 -0.663050 -0.426772 5 1 0 -2.815360 -1.261522 0.200990 6 1 0 -1.517913 -1.256860 -1.054111 7 6 0 0.813978 -1.505434 0.645710 8 1 0 0.212613 -1.116997 1.456067 9 1 0 0.840321 -2.584726 0.614869 10 6 0 0.815211 1.505120 0.645251 11 1 0 0.842187 2.584382 0.613895 12 1 0 0.213948 1.117423 1.456037 13 6 0 1.458451 -0.734683 -0.234075 14 6 0 1.458882 0.733573 -0.234424 15 1 0 2.049538 -1.185775 -1.037114 16 1 0 2.049927 1.183937 -1.037902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082386 0.000000 3 H 1.081002 1.805179 0.000000 4 C 1.327446 2.123867 2.125773 0.000000 5 H 2.125773 3.099624 2.523904 1.081002 0.000000 6 H 2.123868 2.515547 3.099623 1.082386 1.805178 7 C 3.842001 3.995226 4.585569 3.280970 3.664609 8 H 3.520326 3.864227 4.049734 3.070610 3.280964 9 H 4.549983 4.807599 5.322816 3.720310 3.909752 10 C 3.281160 2.895928 3.665257 3.842200 4.586144 11 H 3.720365 3.178713 3.910583 4.550043 5.323449 12 H 3.070964 3.051689 3.281452 3.521209 4.051077 13 C 3.893564 3.674364 4.737262 3.634407 4.328083 14 C 3.634583 3.131320 4.328626 3.893242 4.736996 15 H 4.647669 4.324385 5.585153 4.295510 5.020544 16 H 4.295564 3.568368 5.021191 4.646911 5.584455 6 7 8 9 10 6 H 0.000000 7 C 2.896360 0.000000 8 H 3.052095 1.081296 0.000000 9 H 3.179621 1.080054 1.804400 0.000000 10 C 3.994977 3.010554 2.809990 4.090036 0.000000 11 H 4.807022 4.090036 3.847833 5.169108 1.080054 12 H 3.864894 2.809989 2.234420 3.847832 1.081295 13 C 3.131114 1.335449 2.134211 2.127311 2.490721 14 C 3.673557 2.490720 2.799206 3.480664 1.335449 15 H 3.568200 2.112034 3.097576 2.479580 3.405119 16 H 4.322874 3.405119 3.858744 4.289245 2.112034 11 12 13 14 15 11 H 0.000000 12 H 1.804399 0.000000 13 C 3.480664 2.799207 0.000000 14 C 2.127311 2.134211 1.468256 0.000000 15 H 4.289244 3.858745 1.094413 2.162657 0.000000 16 H 2.479579 3.097575 2.162657 1.094413 2.369713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527757 2.1430797 1.5926838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105920969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709321423E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343273 0.000000873 0.000033639 2 1 0.000034325 -0.000001107 0.000071043 3 1 -0.000092362 -0.000000626 -0.000065766 4 6 -0.000343190 -0.000000623 0.000033704 5 1 -0.000092350 0.000000729 -0.000065756 6 1 0.000034338 0.000001047 0.000071054 7 6 0.000086193 0.000000054 -0.000085230 8 1 -0.000007455 -0.000000125 -0.000018088 9 1 0.000008214 -0.000000031 -0.000006339 10 6 0.000086656 -0.000000147 -0.000084822 11 1 0.000008147 0.000000022 -0.000006387 12 1 -0.000007208 0.000000123 -0.000017887 13 6 0.000276464 -0.000000298 0.000055163 14 6 0.000275625 0.000000129 0.000054518 15 1 0.000038074 0.000000026 0.000015686 16 1 0.000037801 -0.000000044 0.000015469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343273 RMS 0.000098763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006871438 Magnitude of analytic gradient = 0.0006842491 Magnitude of difference = 0.0000079374 Angle between gradients (degrees)= 0.6176 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821894066 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.66526 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184963 0.664393 -0.424803 2 1 0 -1.503027 1.258522 -1.021204 3 1 0 -2.859800 1.262448 0.173075 4 6 0 -2.185112 -0.663037 -0.425470 5 1 0 -2.860083 -1.261540 0.171809 6 1 0 -1.503308 -1.256722 -1.022463 7 6 0 0.817702 -1.505440 0.642060 8 1 0 0.208571 -1.117054 1.446725 9 1 0 0.844558 -2.584747 0.611633 10 6 0 0.818960 1.505122 0.641622 11 1 0 0.846385 2.584399 0.610630 12 1 0 0.210058 1.117479 1.446814 13 6 0 1.470559 -0.734690 -0.231562 14 6 0 1.470947 0.733573 -0.231943 15 1 0 2.069469 -1.185774 -1.028862 16 1 0 2.069690 1.183926 -1.029780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083383 0.000000 3 H 1.081912 1.807526 0.000000 4 C 1.327431 2.124272 2.126253 0.000000 5 H 2.126253 3.100902 2.523988 1.081912 0.000000 6 H 2.124272 2.515244 3.100903 1.083383 1.807526 7 C 3.855175 3.973880 4.626572 3.296385 3.715741 8 H 3.522099 3.829308 4.086455 3.072615 3.326098 9 H 4.561701 4.790411 5.358686 3.734629 3.958370 10 C 3.296611 2.866606 3.716410 3.855393 4.627149 11 H 3.734650 3.152867 3.959143 4.561724 5.359265 12 H 3.073169 3.007602 3.326779 3.523142 4.087926 13 C 3.918880 3.665876 4.785844 3.661512 4.381181 14 C 3.661647 3.121382 4.381679 3.918513 4.785532 15 H 4.678482 4.328668 5.633483 4.328833 5.074233 16 H 4.328739 3.573506 5.074731 4.677586 5.632654 6 7 8 9 10 6 H 0.000000 7 C 2.866983 0.000000 8 H 3.007811 1.081373 0.000000 9 H 3.153791 1.080070 1.804434 0.000000 10 C 3.973650 3.010563 2.810084 4.090060 0.000000 11 H 4.789808 4.090061 3.847937 5.169147 1.080070 12 H 3.830115 2.810082 2.234533 3.847934 1.081371 13 C 3.121207 1.335475 2.134352 2.127337 2.490742 14 C 3.665023 2.490741 2.799346 3.480695 1.335474 15 H 3.573487 2.112129 3.097772 2.479668 3.405174 16 H 4.327024 3.405174 3.858930 4.289298 2.112127 11 12 13 14 15 11 H 0.000000 12 H 1.804431 0.000000 13 C 3.480695 2.799346 0.000000 14 C 2.127337 2.134350 1.468264 0.000000 15 H 4.289297 3.858931 1.094466 2.162684 0.000000 16 H 2.479667 3.097768 2.162683 1.094465 2.369699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650466 2.1184444 1.5771815 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8719063089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018995865E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326559 0.000305648 0.000037324 2 1 -0.000307075 -0.000203288 0.000365742 3 1 0.000252749 -0.000208697 -0.000366499 4 6 -0.000326545 -0.000305424 0.000037040 5 1 0.000252773 0.000208970 -0.000366246 6 1 -0.000307066 0.000203062 0.000365981 7 6 0.000098892 0.000028366 -0.000103208 8 1 0.000007954 -0.000003926 -0.000034799 9 1 0.000007747 0.000001787 -0.000006022 10 6 0.000099292 -0.000027967 -0.000102417 11 1 0.000007706 -0.000001743 -0.000006136 12 1 0.000007823 0.000003719 -0.000033969 13 6 0.000244542 -0.000024888 0.000074206 14 6 0.000243744 0.000024143 0.000073019 15 1 0.000021976 0.000004803 0.000033409 16 1 0.000022048 -0.000004567 0.000032575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366499 RMS 0.000182835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000953 at pt 26 Maximum DWI gradient std dev = 0.552886210 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184418 0.664394 -0.424719 2 1 0 -1.501600 1.258501 -1.018513 3 1 0 -2.860161 1.262435 0.170508 4 6 0 -2.184568 -0.663038 -0.425385 5 1 0 -2.860444 -1.261525 0.169242 6 1 0 -1.501881 -1.256704 -1.019773 7 6 0 0.817660 -1.505439 0.642172 8 1 0 0.209037 -1.117055 1.447171 9 1 0 0.844479 -2.584747 0.611719 10 6 0 0.818916 1.505121 0.641733 11 1 0 0.846307 2.584400 0.610717 12 1 0 0.210516 1.117479 1.447256 13 6 0 1.470020 -0.734691 -0.231770 14 6 0 1.470410 0.733574 -0.232151 15 1 0 2.068456 -1.185776 -1.029372 16 1 0 2.068686 1.183928 -1.030286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082496 0.000000 3 H 1.081007 1.805402 0.000000 4 C 1.327432 2.123808 2.125785 0.000000 5 H 2.125785 3.099637 2.523961 1.081007 0.000000 6 H 2.123808 2.515205 3.099637 1.082496 1.805401 7 C 3.854724 3.971926 4.627089 3.295859 3.716397 8 H 3.522237 3.827419 4.088009 3.072774 3.328016 9 H 4.561287 4.788768 5.359089 3.734123 3.958934 10 C 3.296083 2.863919 3.717063 3.854941 4.627664 11 H 3.734146 3.150407 3.959707 4.561312 5.359668 12 H 3.073319 3.005203 3.328687 3.523273 4.089472 13 C 3.917855 3.663646 4.785479 3.660414 4.380786 14 C 3.660551 3.118774 4.381286 3.917490 4.785168 15 H 4.677144 4.326650 5.632470 4.327386 5.073113 16 H 4.327300 3.571083 5.073618 4.676255 5.631646 6 7 8 9 10 6 H 0.000000 7 C 2.864297 0.000000 8 H 3.005420 1.081336 0.000000 9 H 3.151328 1.080071 1.804408 0.000000 10 C 3.971697 3.010560 2.810069 4.090059 0.000000 11 H 4.788168 4.090060 3.847925 5.169147 1.080071 12 H 3.828221 2.810068 2.234534 3.847923 1.081335 13 C 3.118596 1.335440 2.134273 2.127319 2.490723 14 C 3.662795 2.490723 2.799287 3.480684 1.335440 15 H 3.571054 2.112045 3.097649 2.479601 3.405124 16 H 4.325013 3.405125 3.858835 4.289263 2.112045 11 12 13 14 15 11 H 0.000000 12 H 1.804407 0.000000 13 C 3.480684 2.799288 0.000000 14 C 2.127319 2.134273 1.468265 0.000000 15 H 4.289261 3.858836 1.094428 2.162667 0.000000 16 H 2.479601 3.097648 2.162667 1.094428 2.369704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651772 2.1194525 1.5777225 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8859326374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999283774E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330331 0.000001116 0.000029322 2 1 0.000028203 -0.000001228 0.000070061 3 1 -0.000084102 -0.000000814 -0.000065655 4 6 -0.000330273 -0.000000882 0.000029373 5 1 -0.000084093 0.000000914 -0.000065647 6 1 0.000028211 0.000001169 0.000070069 7 6 0.000087174 -0.000000082 -0.000078528 8 1 -0.000005962 -0.000000164 -0.000016686 9 1 0.000008156 -0.000000042 -0.000005908 10 6 0.000087785 -0.000000007 -0.000077999 11 1 0.000008073 0.000000035 -0.000005970 12 1 -0.000005646 0.000000161 -0.000016425 13 6 0.000261603 -0.000000323 0.000052827 14 6 0.000260536 0.000000164 0.000051986 15 1 0.000035507 0.000000029 0.000014731 16 1 0.000035159 -0.000000045 0.000014449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330331 RMS 0.000094341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569370 Magnitude of analytic gradient = 0.0006536111 Magnitude of difference = 0.0000090669 Angle between gradients (degrees)= 0.7375 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855853686 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 9.92638 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199792 0.664392 -0.423625 2 1 0 -1.489582 1.258348 -0.986379 3 1 0 -2.903116 1.262497 0.140364 4 6 0 -2.199940 -0.663025 -0.424290 5 1 0 -2.903398 -1.261539 0.139100 6 1 0 -1.489862 -1.256577 -0.987637 7 6 0 0.821762 -1.505449 0.638703 8 1 0 0.205780 -1.117128 1.438210 9 1 0 0.849048 -2.584774 0.608620 10 6 0 0.823052 1.505128 0.638292 11 1 0 0.850824 2.584422 0.607578 12 1 0 0.207465 1.117551 1.438460 13 6 0 1.482152 -0.734699 -0.229221 14 6 0 1.482483 0.733575 -0.229647 15 1 0 2.088050 -1.185776 -1.021245 16 1 0 2.088053 1.183918 -1.022336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083455 0.000000 3 H 1.081887 1.807663 0.000000 4 C 1.327417 2.124201 2.126247 0.000000 5 H 2.126247 3.100872 2.524036 1.081887 0.000000 6 H 2.124202 2.514926 3.100872 1.083455 1.807663 7 C 3.868661 3.952440 4.667396 3.312147 3.766419 8 H 3.525198 3.794176 4.124591 3.076135 3.372763 9 H 4.573624 4.773134 5.394395 3.749181 4.006526 10 C 3.312415 2.837029 3.767112 3.868908 4.667983 11 H 3.749154 3.126767 4.007224 4.573601 5.394911 12 H 3.076947 2.963046 3.373689 3.526456 4.126242 13 C 3.943598 3.657422 4.832801 3.687953 4.432411 14 C 3.688030 3.111464 4.432849 3.943174 4.832433 15 H 4.708063 4.332944 5.679358 4.360789 5.125103 16 H 4.360502 3.578590 5.125409 4.706989 5.678360 6 7 8 9 10 6 H 0.000000 7 C 2.837344 0.000000 8 H 2.963002 1.081406 0.000000 9 H 3.127722 1.080088 1.804439 0.000000 10 C 3.952244 3.010578 2.810181 4.090092 0.000000 11 H 4.772504 4.090093 3.848052 5.169197 1.080088 12 H 3.795174 2.810178 2.234679 3.848048 1.081403 13 C 3.111337 1.335463 2.134409 2.127339 2.490746 14 C 3.656514 2.490746 2.799432 3.480714 1.335463 15 H 3.578770 2.112132 3.097832 2.479673 3.405179 16 H 4.331131 3.405179 3.859022 4.289311 2.112129 11 12 13 14 15 11 H 0.000000 12 H 1.804435 0.000000 13 C 3.480715 2.799431 0.000000 14 C 2.127339 2.134406 1.468275 0.000000 15 H 4.289310 3.859022 1.094479 2.162694 0.000000 16 H 2.479671 3.097827 2.162693 1.094477 2.369694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772657 2.0944859 1.5620585 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7433495486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348771152E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316560 0.000294949 0.000030089 2 1 -0.000316095 -0.000195634 0.000335074 3 1 0.000264269 -0.000201743 -0.000337410 4 6 -0.000316636 -0.000294731 0.000029783 5 1 0.000264305 0.000202019 -0.000337196 6 1 -0.000316066 0.000195393 0.000335250 7 6 0.000102311 0.000025826 -0.000091136 8 1 0.000008750 -0.000003468 -0.000030777 9 1 0.000008004 0.000001610 -0.000005337 10 6 0.000102820 -0.000025271 -0.000090132 11 1 0.000007952 -0.000001553 -0.000005486 12 1 0.000008572 0.000003213 -0.000029721 13 6 0.000229552 -0.000022753 0.000069480 14 6 0.000228542 0.000021838 0.000067940 15 1 0.000020087 0.000004347 0.000030326 16 1 0.000020193 -0.000004043 0.000029253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337410 RMS 0.000175877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579886145 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199237 0.664392 -0.423528 2 1 0 -1.488178 1.258331 -0.983576 3 1 0 -2.903436 1.262484 0.137700 4 6 0 -2.199385 -0.663026 -0.424194 5 1 0 -2.903717 -1.261524 0.136436 6 1 0 -1.488458 -1.256563 -0.984835 7 6 0 0.821712 -1.505449 0.638812 8 1 0 0.206239 -1.117130 1.438666 9 1 0 0.848961 -2.584775 0.608700 10 6 0 0.823001 1.505128 0.638400 11 1 0 0.850739 2.584423 0.607659 12 1 0 0.207913 1.117553 1.438910 13 6 0 1.481609 -0.734700 -0.229439 14 6 0 1.481943 0.733576 -0.229863 15 1 0 2.087035 -1.185777 -1.021774 16 1 0 2.087050 1.183921 -1.022860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082600 0.000000 3 H 1.081013 1.805612 0.000000 4 C 1.327418 2.123755 2.125794 0.000000 5 H 2.125794 3.099653 2.524008 1.081013 0.000000 6 H 2.123756 2.514895 3.099653 1.082600 1.805611 7 C 3.868192 3.950471 4.667901 3.311599 3.767056 8 H 3.525323 3.792245 4.126155 3.076278 3.374682 9 H 4.573192 4.771481 5.394787 3.748653 4.007071 10 C 3.311865 2.834302 3.767746 3.868438 4.668485 11 H 3.748629 3.124273 4.007769 4.573172 5.395303 12 H 3.077077 2.960572 3.375596 3.526571 4.127795 13 C 3.942557 3.655206 4.832406 3.686839 4.431985 14 C 3.686920 3.108870 4.432426 3.942136 4.832041 15 H 4.706714 4.330967 5.678307 4.359332 5.123944 16 H 4.359055 3.576218 5.124258 4.705650 5.677316 6 7 8 9 10 6 H 0.000000 7 C 2.834618 0.000000 8 H 2.960539 1.081372 0.000000 9 H 3.125224 1.080090 1.804416 0.000000 10 C 3.950275 3.010577 2.810170 4.090093 0.000000 11 H 4.770855 4.090094 3.848045 5.169199 1.080090 12 H 3.793236 2.810168 2.234683 3.848041 1.081371 13 C 3.108739 1.335432 2.134337 2.127322 2.490730 14 C 3.654301 2.490730 2.799379 3.480705 1.335432 15 H 3.576384 2.112056 3.097721 2.479611 3.405134 16 H 4.329164 3.405135 3.858937 4.289280 2.112056 11 12 13 14 15 11 H 0.000000 12 H 1.804414 0.000000 13 C 3.480705 2.799380 0.000000 14 C 2.127322 2.134337 1.468276 0.000000 15 H 4.289277 3.858937 1.094444 2.162678 0.000000 16 H 2.479610 3.097720 2.162679 1.094444 2.369698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773860 2.0954942 1.5626025 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572685889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330571603E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320124 0.000001286 0.000021460 2 1 0.000020471 -0.000001265 0.000065783 3 1 -0.000074654 -0.000000945 -0.000062779 4 6 -0.000320128 -0.000001066 0.000021441 5 1 -0.000074655 0.000001039 -0.000062783 6 1 0.000020468 0.000001209 0.000065779 7 6 0.000092093 -0.000000149 -0.000067758 8 1 -0.000003794 -0.000000182 -0.000014613 9 1 0.000008426 -0.000000047 -0.000005139 10 6 0.000092870 0.000000068 -0.000067100 11 1 0.000008321 0.000000039 -0.000005221 12 1 -0.000003393 0.000000178 -0.000014280 13 6 0.000245486 -0.000000322 0.000049952 14 6 0.000244132 0.000000171 0.000048859 15 1 0.000032461 0.000000025 0.000013382 16 1 0.000032020 -0.000000040 0.000013017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320128 RMS 0.000089956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265034 Magnitude of analytic gradient = 0.0006232351 Magnitude of difference = 0.0000093170 Angle between gradients (degrees)= 0.8000 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872800315 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.18743 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215264 0.664390 -0.422789 2 1 0 -1.479484 1.258199 -0.951897 3 1 0 -2.944381 1.262537 0.107270 4 6 0 -2.215416 -0.663013 -0.423458 5 1 0 -2.944668 -1.261529 0.105997 6 1 0 -1.479771 -1.256457 -0.953165 7 6 0 0.826428 -1.505460 0.635686 8 1 0 0.204179 -1.117211 1.430395 9 1 0 0.854096 -2.584802 0.605898 10 6 0 0.827762 1.505135 0.635311 11 1 0 0.855801 2.584447 0.604800 12 1 0 0.206134 1.117633 1.430865 13 6 0 1.493793 -0.734709 -0.226866 14 6 0 1.494048 0.733578 -0.227353 15 1 0 2.106137 -1.185781 -1.013935 16 1 0 2.105842 1.183914 -1.015268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083484 0.000000 3 H 1.081828 1.807699 0.000000 4 C 1.327404 2.124123 2.126219 0.000000 5 H 2.126219 3.100796 2.524066 1.081829 0.000000 6 H 2.124124 2.514656 3.100796 1.083484 1.807699 7 C 3.883364 3.933887 4.707445 3.329312 3.815920 8 H 3.530170 3.761996 4.162606 3.081803 3.419079 9 H 4.586547 4.758254 5.429463 3.764936 4.053586 10 C 3.329630 2.811333 3.816641 3.883657 4.708061 11 H 3.764837 3.104158 4.054179 4.586467 5.429908 12 H 3.082958 2.922092 3.420328 3.531730 4.164522 13 C 3.969001 3.652086 4.878322 3.715107 4.481995 14 C 3.715102 3.105171 4.482346 3.968507 4.877887 15 H 4.737836 4.339765 5.723555 4.392922 5.174033 16 H 4.392368 3.586655 5.174072 4.736522 5.722332 6 7 8 9 10 6 H 0.000000 7 C 2.811584 0.000000 8 H 2.921718 1.081432 0.000000 9 H 3.105175 1.080107 1.804442 0.000000 10 C 3.933745 3.010595 2.810287 4.090127 0.000000 11 H 4.757593 4.090129 3.848180 5.169249 1.080107 12 H 3.763267 2.810284 2.234845 3.848175 1.081428 13 C 3.105127 1.335451 2.134462 2.127335 2.490752 14 C 3.651115 2.490752 2.799520 3.480732 1.335450 15 H 3.587119 2.112131 3.097886 2.479663 3.405184 16 H 4.337728 3.405185 3.859115 4.289320 2.112128 11 12 13 14 15 11 H 0.000000 12 H 1.804437 0.000000 13 C 3.480732 2.799519 0.000000 14 C 2.127335 2.134458 1.468287 0.000000 15 H 4.289319 3.859116 1.094490 2.162707 0.000000 16 H 2.479660 3.097879 2.162705 1.094488 2.369695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889157 2.0697678 1.5465890 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6064343351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000001 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726673103E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306074 0.000272995 0.000020402 2 1 -0.000309746 -0.000180626 0.000293802 3 1 0.000260391 -0.000186865 -0.000297234 4 6 -0.000306341 -0.000272787 0.000020045 5 1 0.000260480 0.000187199 -0.000297113 6 1 -0.000309654 0.000180311 0.000293864 7 6 0.000106400 0.000022321 -0.000075655 8 1 0.000009334 -0.000002903 -0.000025892 9 1 0.000008372 0.000001395 -0.000004422 10 6 0.000107034 -0.000021575 -0.000074413 11 1 0.000008305 -0.000001324 -0.000004617 12 1 0.000009107 0.000002595 -0.000024566 13 6 0.000213446 -0.000019692 0.000063231 14 6 0.000212154 0.000018574 0.000061245 15 1 0.000018325 0.000003739 0.000026345 16 1 0.000018465 -0.000003355 0.000024979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309746 RMS 0.000163738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587768584 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214724 0.664390 -0.422680 2 1 0 -1.478133 1.258186 -0.949049 3 1 0 -2.944679 1.262525 0.104581 4 6 0 -2.214875 -0.663014 -0.423350 5 1 0 -2.944966 -1.261514 0.103307 6 1 0 -1.478420 -1.256448 -0.950317 7 6 0 0.826369 -1.505461 0.635781 8 1 0 0.204595 -1.117216 1.430826 9 1 0 0.853998 -2.584804 0.605962 10 6 0 0.827701 1.505136 0.635405 11 1 0 0.855707 2.584449 0.604865 12 1 0 0.206536 1.117638 1.431288 13 6 0 1.493277 -0.734709 -0.227081 14 6 0 1.493535 0.733578 -0.227567 15 1 0 2.105181 -1.185782 -1.014450 16 1 0 2.104902 1.183916 -1.015775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082693 0.000000 3 H 1.081019 1.805799 0.000000 4 C 1.327404 2.123713 2.125799 0.000000 5 H 2.125800 3.099668 2.524039 1.081020 0.000000 6 H 2.123714 2.514634 3.099669 1.082693 1.805798 7 C 3.882891 3.931942 4.707943 3.328760 3.816544 8 H 3.530257 3.760042 4.164135 3.081900 3.420945 9 H 4.586112 4.756624 5.429850 3.764405 4.054120 10 C 3.329076 2.808621 3.817261 3.883182 4.708556 11 H 3.764309 3.101682 4.054714 4.586035 5.430296 12 H 3.083039 2.919566 3.422178 3.531803 4.166037 13 C 3.967998 3.649951 4.877949 3.714034 4.481593 14 C 3.714033 3.102670 4.481947 3.967507 4.877516 15 H 4.736551 4.337903 5.722545 4.391535 5.172921 16 H 4.390995 3.584426 5.172972 4.735249 5.721332 6 7 8 9 10 6 H 0.000000 7 C 2.808874 0.000000 8 H 2.919207 1.081404 0.000000 9 H 3.102694 1.080108 1.804423 0.000000 10 C 3.931800 3.010597 2.810282 4.090131 0.000000 11 H 4.755968 4.090132 3.848179 5.169254 1.080108 12 H 3.761303 2.810279 2.234854 3.848174 1.081402 13 C 3.102622 1.335424 2.134401 2.127320 2.490739 14 C 3.648985 2.490739 2.799477 3.480724 1.335424 15 H 3.584872 2.112065 3.097790 2.479608 3.405146 16 H 4.335879 3.405148 3.859045 4.289293 2.112065 11 12 13 14 15 11 H 0.000000 12 H 1.804421 0.000000 13 C 3.480724 2.799478 0.000000 14 C 2.127320 2.134401 1.468288 0.000000 15 H 4.289290 3.859045 1.094460 2.162693 0.000000 16 H 2.479608 3.097789 2.162693 1.094461 2.369698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890385 2.0707314 1.5471091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6197134846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715711172254E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309358 0.000001362 0.000011918 2 1 0.000012588 -0.000001224 0.000059152 3 1 -0.000064918 -0.000001001 -0.000057747 4 6 -0.000309484 -0.000001163 0.000011745 5 1 -0.000064938 0.000001086 -0.000057773 6 1 0.000012565 0.000001173 0.000059120 7 6 0.000098220 -0.000000137 -0.000054569 8 1 -0.000001357 -0.000000177 -0.000012138 9 1 0.000008811 -0.000000043 -0.000004151 10 6 0.000099195 0.000000070 -0.000053776 11 1 0.000008677 0.000000037 -0.000004263 12 1 -0.000000850 0.000000175 -0.000011715 13 6 0.000227509 -0.000000297 0.000046305 14 6 0.000225787 0.000000155 0.000044884 15 1 0.000029056 0.000000016 0.000011738 16 1 0.000028496 -0.000000030 0.000011270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309484 RMS 0.000085249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005934108 Magnitude of analytic gradient = 0.0005906242 Magnitude of difference = 0.0000087714 Angle between gradients (degrees)= 0.8049 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868864423 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.44842 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231495 0.664389 -0.422381 2 1 0 -1.472976 1.258076 -0.918488 3 1 0 -2.983559 1.262568 0.074384 4 6 0 -2.231658 -0.663002 -0.423067 5 1 0 -2.983868 -1.261511 0.073081 6 1 0 -1.473288 -1.256364 -0.919789 7 6 0 0.831828 -1.505468 0.633119 8 1 0 0.203992 -1.117297 1.423487 9 1 0 0.859833 -2.584827 0.603586 10 6 0 0.833222 1.505140 0.632792 11 1 0 0.861440 2.584469 0.602403 12 1 0 0.206320 1.117719 1.424261 13 6 0 1.505475 -0.734718 -0.224516 14 6 0 1.505623 0.733580 -0.225092 15 1 0 2.123611 -1.185790 -1.007060 16 1 0 2.122902 1.183913 -1.008734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083484 0.000000 3 H 1.081755 1.807671 0.000000 4 C 1.327391 2.124049 2.126178 0.000000 5 H 2.126179 3.100697 2.524079 1.081756 0.000000 6 H 2.124049 2.514441 3.100696 1.083483 1.807670 7 C 3.899527 3.918774 4.746724 3.348167 3.864285 8 H 3.537404 3.733560 4.200513 3.090070 3.465090 9 H 4.600687 4.746221 5.463896 3.782161 4.099590 10 C 3.348543 2.790351 3.865032 3.899893 4.747400 11 H 3.781949 3.085762 4.100029 4.600534 5.464260 12 H 3.091689 2.885864 3.466767 3.539396 4.202823 13 C 3.995196 3.650205 4.922389 3.743090 4.529931 14 C 3.742961 3.102893 4.530151 3.994609 4.921872 15 H 4.767804 4.349226 5.766035 4.425236 5.220994 16 H 4.424306 3.597775 5.220658 4.766161 5.764505 6 7 8 9 10 6 H 0.000000 7 C 2.790544 0.000000 8 H 2.885056 1.081451 0.000000 9 H 3.086898 1.080126 1.804442 0.000000 10 C 3.918724 3.010609 2.810392 4.090158 0.000000 11 H 4.745526 4.090160 3.848310 5.169297 1.080126 12 H 3.735227 2.810387 2.235017 3.848303 1.081446 13 C 3.102989 1.335438 2.134511 2.127325 2.490756 14 C 3.649163 2.490756 2.799608 3.480744 1.335437 15 H 3.598649 2.112128 3.097932 2.479641 3.405190 16 H 4.346888 3.405190 3.859207 4.289326 2.112123 11 12 13 14 15 11 H 0.000000 12 H 1.804436 0.000000 13 C 3.480745 2.799606 0.000000 14 C 2.127325 2.134506 1.468299 0.000000 15 H 4.289324 3.859207 1.094501 2.162721 0.000000 16 H 2.479638 3.097923 2.162720 1.094498 2.369703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997115 2.0441315 1.5307136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4586640277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000408 0.000000 -0.000056 Rot= 1.000000 0.000001 0.000270 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) = 0.715157724220E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292321 0.000245682 0.000010382 2 1 -0.000292988 -0.000162323 0.000250136 3 1 0.000246273 -0.000168065 -0.000254005 4 6 -0.000292918 -0.000245496 0.000009916 5 1 0.000246474 0.000168545 -0.000254036 6 1 -0.000292763 0.000161839 0.000250023 7 6 0.000108827 0.000018271 -0.000059034 8 1 0.000009521 -0.000002309 -0.000020771 9 1 0.000008649 0.000001160 -0.000003416 10 6 0.000109635 -0.000017290 -0.000057514 11 1 0.000008560 -0.000001073 -0.000003673 12 1 0.000009253 0.000001940 -0.000019118 13 6 0.000195978 -0.000016097 0.000055773 14 6 0.000194298 0.000014740 0.000053208 15 1 0.000016680 0.000003062 0.000021926 16 1 0.000016843 -0.000002586 0.000020202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292988 RMS 0.000148945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573424938 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230994 0.664389 -0.422266 2 1 0 -1.471724 1.258068 -0.915672 3 1 0 -2.983834 1.262557 0.071744 4 6 0 -2.231156 -0.663003 -0.422951 5 1 0 -2.984143 -1.261497 0.070441 6 1 0 -1.472035 -1.256360 -0.916974 7 6 0 0.831762 -1.505471 0.633195 8 1 0 0.204349 -1.117303 1.423870 9 1 0 0.859730 -2.584830 0.603629 10 6 0 0.833153 1.505142 0.632866 11 1 0 0.861342 2.584473 0.602448 12 1 0 0.206659 1.117725 1.424633 13 6 0 1.505007 -0.734719 -0.224719 14 6 0 1.505160 0.733581 -0.225292 15 1 0 2.122756 -1.185790 -1.007534 16 1 0 2.122066 1.183914 -1.009197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082772 0.000000 3 H 1.081027 1.805959 0.000000 4 C 1.327392 2.123682 2.125801 0.000000 5 H 2.125801 3.099684 2.524055 1.081027 0.000000 6 H 2.123683 2.514428 3.099684 1.082772 1.805959 7 C 3.899072 3.916910 4.747208 3.347636 3.864887 8 H 3.537448 3.731630 4.201963 3.090117 3.466850 9 H 4.600267 4.744662 5.464273 3.781649 4.100105 10 C 3.348009 2.787736 3.865630 3.899435 4.747880 11 H 3.781441 3.083380 4.100547 4.600118 5.464638 12 H 3.091715 2.883348 3.468506 3.539422 4.204255 13 C 3.994274 3.648225 4.922063 3.742106 4.529579 14 C 3.741982 3.100573 4.529803 3.993692 4.921549 15 H 4.766638 4.347547 5.765112 4.423980 5.219979 16 H 4.423067 3.595771 5.219658 4.765011 5.763595 6 7 8 9 10 6 H 0.000000 7 C 2.787932 0.000000 8 H 2.882560 1.081429 0.000000 9 H 3.084509 1.080127 1.804427 0.000000 10 C 3.916859 3.010613 2.810392 4.090163 0.000000 11 H 4.743973 4.090166 3.848314 5.169304 1.080127 12 H 3.733285 2.810388 2.235030 3.848307 1.081426 13 C 3.100662 1.335415 2.134462 2.127312 2.490746 14 C 3.647188 2.490746 2.799574 3.480739 1.335416 15 H 3.596624 2.112073 3.097855 2.479595 3.405159 16 H 4.345227 3.405161 3.859152 4.289304 2.112073 11 12 13 14 15 11 H 0.000000 12 H 1.804424 0.000000 13 C 3.480739 2.799575 0.000000 14 C 2.127312 2.134461 1.468300 0.000000 15 H 4.289300 3.859151 1.094477 2.162710 0.000000 16 H 2.479595 3.097853 2.162711 1.094477 2.369705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998417 2.0450110 1.5311871 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4708809032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145171679E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295381 0.000001316 0.000002717 2 1 0.000005852 -0.000001115 0.000051586 3 1 -0.000055753 -0.000000966 -0.000051643 4 6 -0.000295692 -0.000001155 0.000002289 5 1 -0.000055803 0.000001045 -0.000051710 6 1 0.000005798 0.000001063 0.000051511 7 6 0.000102918 -0.000000064 -0.000040981 8 1 0.000000928 -0.000000154 -0.000009592 9 1 0.000009105 -0.000000033 -0.000003097 10 6 0.000104149 0.000000025 -0.000040027 11 1 0.000008932 0.000000030 -0.000003251 12 1 0.000001574 0.000000156 -0.000009054 13 6 0.000207656 -0.000000257 0.000041895 14 6 0.000205446 0.000000124 0.000040034 15 1 0.000025495 0.000000004 0.000009965 16 1 0.000024777 -0.000000019 0.000009358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295692 RMS 0.000079957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560513 Magnitude of analytic gradient = 0.0005539566 Magnitude of difference = 0.0000076790 Angle between gradients (degrees)= 0.7627 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854520211 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 10.70939 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248441 0.664387 -0.422423 2 1 0 -1.469831 1.257977 -0.886461 3 1 0 -3.020767 1.262592 0.042016 4 6 0 -2.248630 -0.662993 -0.423145 5 1 0 -3.021127 -1.261485 0.040645 6 1 0 -1.470196 -1.256300 -0.887836 7 6 0 0.837975 -1.505471 0.631056 8 1 0 0.205266 -1.117376 1.417584 9 1 0 0.866290 -2.584846 0.601754 10 6 0 0.839454 1.505141 0.630792 11 1 0 0.867756 2.584488 0.600442 12 1 0 0.208126 1.117803 1.418791 13 6 0 1.517141 -0.734728 -0.222201 14 6 0 1.517137 0.733583 -0.222906 15 1 0 2.140372 -1.185804 -1.000705 16 1 0 2.139071 1.183915 -1.002871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083472 0.000000 3 H 1.081684 1.807621 0.000000 4 C 1.327381 2.123986 2.126135 0.000000 5 H 2.126137 3.100602 2.524077 1.081686 0.000000 6 H 2.123985 2.514277 3.100599 1.083471 1.807620 7 C 3.917150 3.907106 4.785294 3.368715 3.911622 8 H 3.546968 3.709027 4.238364 3.101024 3.510889 9 H 4.616059 4.737039 5.497754 3.800876 4.144652 10 C 3.369158 2.774157 3.912390 3.917633 4.786082 11 H 3.800489 3.071616 4.144860 4.615812 5.498026 12 H 3.103284 2.854711 3.513150 3.549593 4.241270 13 C 4.022091 3.651591 4.965049 3.771810 4.576290 14 C 3.771494 3.104396 4.576309 4.021382 4.964432 15 H 4.797842 4.361042 5.806829 4.457605 5.266042 16 H 4.456129 3.611539 5.265160 4.795735 5.804873 6 7 8 9 10 6 H 0.000000 7 C 2.774306 0.000000 8 H 2.853320 1.081464 0.000000 9 H 3.072960 1.080144 1.804439 0.000000 10 C 3.907207 3.010612 2.810486 4.090178 0.000000 11 H 4.736311 4.090181 3.848429 5.169334 1.080144 12 H 3.711287 2.810480 2.235181 3.848420 1.081457 13 C 3.104720 1.335424 2.134556 2.127309 2.490757 14 C 3.650468 2.490757 2.799689 3.480752 1.335423 15 H 3.613019 2.112124 3.097973 2.479611 3.405195 16 H 4.358290 3.405196 3.859293 4.289330 2.112118 11 12 13 14 15 11 H 0.000000 12 H 1.804431 0.000000 13 C 3.480752 2.799687 0.000000 14 C 2.127309 2.134550 1.468311 0.000000 15 H 4.289327 3.859292 1.094511 2.162739 0.000000 16 H 2.479608 3.097962 2.162738 1.094508 2.369721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094938 2.0176963 1.5145055 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3000359489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000001 0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714643160383E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273975 0.000219003 0.000001831 2 1 -0.000272632 -0.000144732 0.000210625 3 1 0.000228846 -0.000149513 -0.000214393 4 6 -0.000275088 -0.000218869 0.000001176 5 1 0.000229254 0.000150261 -0.000214641 6 1 -0.000272181 0.000143955 0.000210278 7 6 0.000108221 0.000014246 -0.000043410 8 1 0.000009318 -0.000001770 -0.000016025 9 1 0.000008702 0.000000929 -0.000002445 10 6 0.000109294 -0.000012958 -0.000041525 11 1 0.000008582 -0.000000824 -0.000002785 12 1 0.000009028 0.000001329 -0.000013952 13 6 0.000177279 -0.000012505 0.000047775 14 6 0.000175045 0.000010858 0.000044424 15 1 0.000015072 0.000002420 0.000017627 16 1 0.000015236 -0.000001831 0.000015439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275088 RMS 0.000134102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542890274 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247988 0.664387 -0.422306 2 1 0 -1.468706 1.257971 -0.883734 3 1 0 -3.021010 1.262584 0.039470 4 6 0 -2.248176 -0.662994 -0.423028 5 1 0 -3.021368 -1.261472 0.038098 6 1 0 -1.469070 -1.256299 -0.885110 7 6 0 0.837906 -1.505474 0.631115 8 1 0 0.205565 -1.117384 1.417917 9 1 0 0.866187 -2.584850 0.601778 10 6 0 0.839381 1.505144 0.630848 11 1 0 0.867658 2.584492 0.600470 12 1 0 0.208402 1.117811 1.419109 13 6 0 1.516728 -0.734728 -0.222387 14 6 0 1.516730 0.733583 -0.223088 15 1 0 2.139624 -1.185804 -1.001132 16 1 0 2.138348 1.183915 -1.003283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082837 0.000000 3 H 1.081036 1.806093 0.000000 4 C 1.327381 2.123659 2.125800 0.000000 5 H 2.125800 3.099698 2.524056 1.081036 0.000000 6 H 2.123661 2.514270 3.099699 1.082838 1.806093 7 C 3.916725 3.905362 4.785752 3.368219 3.912187 8 H 3.546978 3.707168 4.239711 3.101031 3.512515 9 H 4.615666 4.735582 5.498112 3.800397 4.145135 10 C 3.368657 2.771700 3.912951 3.917204 4.786534 11 H 3.800016 3.069384 4.145347 4.615424 5.498384 12 H 3.103265 2.852266 3.514749 3.549579 4.242593 13 C 4.021266 3.649801 4.964765 3.770929 4.575984 14 C 3.770620 3.102300 4.576009 4.020562 4.964152 15 H 4.796810 4.359572 5.805997 4.456493 5.265128 16 H 4.455041 3.609795 5.264266 4.794723 5.804056 6 7 8 9 10 6 H 0.000000 7 C 2.771853 0.000000 8 H 2.850900 1.081446 0.000000 9 H 3.070718 1.080145 1.804428 0.000000 10 C 3.905463 3.010619 2.810490 4.090185 0.000000 11 H 4.734862 4.090189 3.848438 5.169342 1.080145 12 H 3.709412 2.810486 2.235197 3.848429 1.081443 13 C 3.102616 1.335407 2.134518 2.127299 2.490750 14 C 3.648686 2.490751 2.799666 3.480748 1.335407 15 H 3.611247 2.112081 3.097912 2.479575 3.405172 16 H 4.356843 3.405175 3.859253 4.289313 2.112081 11 12 13 14 15 11 H 0.000000 12 H 1.804423 0.000000 13 C 3.480748 2.799666 0.000000 14 C 2.127300 2.134517 1.468312 0.000000 15 H 4.289308 3.859252 1.094492 2.162730 0.000000 16 H 2.479575 3.097910 2.162731 1.094492 2.369721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096274 2.0184777 1.5149252 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3110460525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714633107335E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276960 0.000001191 -0.000004676 2 1 0.000000890 -0.000000983 0.000044387 3 1 -0.000047602 -0.000000879 -0.000045557 4 6 -0.000277539 -0.000001094 -0.000005485 5 1 -0.000047695 0.000000954 -0.000045687 6 1 0.000000792 0.000000923 0.000044248 7 6 0.000104489 0.000000038 -0.000028640 8 1 0.000002760 -0.000000124 -0.000007256 9 1 0.000009173 -0.000000021 -0.000002111 10 6 0.000106092 -0.000000023 -0.000027467 11 1 0.000008947 0.000000022 -0.000002323 12 1 0.000003604 0.000000133 -0.000006557 13 6 0.000186450 -0.000000217 0.000036966 14 6 0.000183561 0.000000096 0.000034489 15 1 0.000021989 -0.000000007 0.000008234 16 1 0.000021050 -0.000000010 0.000007435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277539 RMS 0.000073955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138403 Magnitude of analytic gradient = 0.0005123749 Magnitude of difference = 0.0000064992 Angle between gradients (degrees)= 0.7070 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847800299 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.97040 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265954 0.664385 -0.422879 2 1 0 -1.469509 1.257891 -0.855687 3 1 0 -3.056234 1.262614 0.010136 4 6 0 -2.266193 -0.662987 -0.423671 5 1 0 -3.056689 -1.261452 0.008631 6 1 0 -1.469975 -1.256262 -0.857205 7 6 0 0.844801 -1.505465 0.629500 8 1 0 0.207901 -1.117445 1.412685 9 1 0 0.873426 -2.584856 0.600428 10 6 0 0.846406 1.505139 0.629325 11 1 0 0.874684 2.584502 0.598918 12 1 0 0.211547 1.117885 1.414530 13 6 0 1.528716 -0.734738 -0.219949 14 6 0 1.528486 0.733585 -0.220847 15 1 0 2.156364 -1.185825 -0.994903 16 1 0 2.154190 1.183919 -0.997803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083465 0.000000 3 H 1.081630 1.807586 0.000000 4 C 1.327372 2.123939 2.126098 0.000000 5 H 2.126102 3.100528 2.524067 1.081632 0.000000 6 H 2.123937 2.514154 3.100522 1.083462 1.807584 7 C 3.936057 3.898455 4.823272 3.390756 3.958111 8 H 3.558675 3.688012 4.276260 3.114462 3.556635 9 H 4.632540 4.730361 5.531156 3.820938 4.188964 10 C 3.391280 2.762219 3.958890 3.936730 4.824255 11 H 3.820278 3.061211 4.188814 4.632168 5.531320 12 H 3.117650 2.828328 3.559728 3.562258 4.280089 13 C 4.049474 3.655692 5.006407 3.801050 4.621213 14 C 3.800445 3.109002 4.620918 4.048598 5.005663 15 H 4.827772 4.374710 5.846035 4.489841 5.309305 16 H 4.487552 3.627239 5.307603 4.824985 5.843459 6 7 8 9 10 6 H 0.000000 7 C 2.762351 0.000000 8 H 2.826117 1.081471 0.000000 9 H 3.062904 1.080161 1.804433 0.000000 10 C 3.898811 3.010605 2.810567 4.090186 0.000000 11 H 4.729608 4.090191 3.848536 5.169359 1.080162 12 H 3.691188 2.810560 2.235333 3.848523 1.081462 13 C 3.109699 1.335412 2.134598 2.127290 2.490755 14 C 3.654478 2.490756 2.799765 3.480754 1.335410 15 H 3.629635 2.112121 3.098009 2.479577 3.405201 16 H 4.371364 3.405203 3.859374 4.289332 2.112114 11 12 13 14 15 11 H 0.000000 12 H 1.804423 0.000000 13 C 3.480755 2.799762 0.000000 14 C 2.127291 2.134590 1.468323 0.000000 15 H 4.289328 3.859373 1.094521 2.162759 0.000000 16 H 2.479574 3.097995 2.162757 1.094517 2.369747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182223 1.9907477 1.4981130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1323308037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000001 0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181953469E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251270 0.000197542 -0.000004356 2 1 -0.000255102 -0.000130860 0.000178850 3 1 0.000214549 -0.000134422 -0.000182179 4 6 -0.000253179 -0.000197498 -0.000005319 5 1 0.000215308 0.000135625 -0.000182729 6 1 -0.000254275 0.000129594 0.000178181 7 6 0.000104329 0.000010664 -0.000030048 8 1 0.000008818 -0.000001332 -0.000012017 9 1 0.000008498 0.000000723 -0.000001580 10 6 0.000105836 -0.000008957 -0.000027633 11 1 0.000008328 -0.000000593 -0.000002037 12 1 0.000008547 0.000000803 -0.000009369 13 6 0.000157828 -0.000009316 0.000039924 14 6 0.000154763 0.000007295 0.000035440 15 1 0.000013450 0.000001885 0.000013846 16 1 0.000013572 -0.000001153 0.000011025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255102 RMS 0.000121205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579852059 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265542 0.664385 -0.422764 2 1 0 -1.468509 1.257886 -0.853051 3 1 0 -3.056431 1.262608 0.007682 4 6 0 -2.265781 -0.662988 -0.423556 5 1 0 -3.056885 -1.261440 0.006177 6 1 0 -1.468973 -1.256265 -0.854570 7 6 0 0.844732 -1.505469 0.629547 8 1 0 0.208157 -1.117454 1.412980 9 1 0 0.873323 -2.584861 0.600440 10 6 0 0.846331 1.505143 0.629368 11 1 0 0.874588 2.584507 0.598934 12 1 0 0.211772 1.117894 1.414806 13 6 0 1.528347 -0.734738 -0.220120 14 6 0 1.528125 0.733586 -0.221012 15 1 0 2.155700 -1.185824 -0.995293 16 1 0 2.153559 1.183919 -0.998172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082891 0.000000 3 H 1.081046 1.806206 0.000000 4 C 1.327373 2.123644 2.125797 0.000000 5 H 2.125797 3.099712 2.524049 1.081046 0.000000 6 H 2.123646 2.514151 3.099713 1.082891 1.806204 7 C 3.935661 3.896833 4.823695 3.390293 3.958630 8 H 3.558664 3.686238 4.277510 3.114446 3.558135 9 H 4.632171 4.729008 5.531486 3.820489 4.189406 10 C 3.390812 2.759925 3.959402 3.936328 4.824670 11 H 3.819837 3.059132 4.189261 4.631806 5.531650 12 H 3.117598 2.825972 3.561192 3.562216 4.281306 13 C 4.048728 3.654079 5.006143 3.800255 4.620928 14 C 3.799658 3.107118 4.620641 4.047859 5.005403 15 H 4.826846 4.373424 5.845262 4.488846 5.308456 16 H 4.486587 3.625729 5.306781 4.824087 5.842707 6 7 8 9 10 6 H 0.000000 7 C 2.760061 0.000000 8 H 2.823795 1.081458 0.000000 9 H 3.060813 1.080162 1.804425 0.000000 10 C 3.897189 3.010613 2.810575 4.090196 0.000000 11 H 4.728265 4.090200 3.848548 5.169369 1.080163 12 H 3.689391 2.810570 2.235352 3.848537 1.081453 13 C 3.107804 1.335399 2.134570 2.127282 2.490751 14 C 3.652876 2.490752 2.799750 3.480752 1.335399 15 H 3.628088 2.112088 3.097964 2.479548 3.405184 16 H 4.370110 3.405189 3.859348 4.289320 2.112088 11 12 13 14 15 11 H 0.000000 12 H 1.804419 0.000000 13 C 3.480752 2.799749 0.000000 14 C 2.127283 2.134568 1.468324 0.000000 15 H 4.289313 3.859346 1.094507 2.162751 0.000000 16 H 2.479549 3.097961 2.162753 1.094507 2.369746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183519 1.9914458 1.4984881 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1423002144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173658084E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254389 0.000001048 -0.000009721 2 1 -0.000002347 -0.000000881 0.000038252 3 1 -0.000040476 -0.000000794 -0.000040128 4 6 -0.000255349 -0.000001058 -0.000011083 5 1 -0.000040631 0.000000871 -0.000040347 6 1 -0.000002509 0.000000800 0.000038020 7 6 0.000102515 0.000000140 -0.000018348 8 1 0.000004026 -0.000000093 -0.000005278 9 1 0.000008987 -0.000000009 -0.000001259 10 6 0.000104699 -0.000000034 -0.000016838 11 1 0.000008685 0.000000017 -0.000001556 12 1 0.000005165 0.000000117 -0.000004341 13 6 0.000164693 -0.000000177 0.000031881 14 6 0.000160802 0.000000071 0.000028495 15 1 0.000018696 -0.000000015 0.000006667 16 1 0.000017433 -0.000000005 0.000005584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255349 RMS 0.000067309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673659 Magnitude of analytic gradient = 0.0004663335 Magnitude of difference = 0.0000055942 Angle between gradients (degrees)= 0.6748 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860141605 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 11.23148 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283852 0.664378 -0.423683 2 1 0 -1.471390 1.257804 -0.825747 3 1 0 -3.090198 1.262639 -0.021514 4 6 0 -2.284184 -0.662987 -0.424606 5 1 0 -3.090828 -1.261412 -0.023266 6 1 0 -1.472037 -1.256256 -0.827525 7 6 0 0.852203 -1.505451 0.628428 8 1 0 0.211715 -1.117500 1.408718 9 1 0 0.881180 -2.584856 0.599624 10 6 0 0.854006 1.505138 0.628385 11 1 0 0.882121 2.584517 0.597795 12 1 0 0.216584 1.117971 1.411552 13 6 0 1.540131 -0.734747 -0.217778 14 6 0 1.539553 0.733588 -0.218979 15 1 0 2.171593 -1.185851 -0.989632 16 1 0 2.168065 1.183923 -0.993677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083469 0.000000 3 H 1.081596 1.807582 0.000000 4 C 1.327365 2.123908 2.126071 0.000000 5 H 2.126078 3.100484 2.524052 1.081601 0.000000 6 H 2.123903 2.514060 3.100472 1.083464 1.807579 7 C 3.956000 3.892208 4.860789 3.414022 4.003967 8 H 3.572204 3.669842 4.314308 3.130043 3.602510 9 H 4.649958 4.725707 5.564249 3.842155 4.232770 10 C 3.414657 2.753750 4.004737 3.956993 4.862115 11 H 3.841059 3.053793 4.232047 4.649416 5.564279 12 H 3.134648 2.806121 3.606856 3.577307 4.319622 13 C 4.077106 3.661849 5.046584 3.830575 4.664867 14 C 3.829507 3.115886 4.664063 4.075987 5.045667 15 H 4.857431 4.389719 5.883774 4.521790 5.350948 16 H 4.518228 3.644076 5.347955 4.853601 5.880248 6 7 8 9 10 6 H 0.000000 7 C 2.753905 0.000000 8 H 2.802688 1.081473 0.000000 9 H 3.056070 1.080178 1.804425 0.000000 10 C 3.893000 3.010590 2.810639 4.090186 0.000000 11 H 4.724948 4.090193 3.848632 5.169374 1.080178 12 H 3.674488 2.810629 2.235478 3.848616 1.081461 13 C 3.117197 1.335400 2.134637 2.127268 2.490751 14 C 3.660530 2.490752 2.799835 3.480753 1.335398 15 H 3.647914 2.112120 3.098043 2.479540 3.405206 16 H 4.385478 3.405209 3.859450 4.289333 2.112111 11 12 13 14 15 11 H 0.000000 12 H 1.804411 0.000000 13 C 3.480754 2.799831 0.000000 14 C 2.127270 2.134626 1.468335 0.000000 15 H 4.289328 3.859448 1.094531 2.162782 0.000000 16 H 2.479536 3.098025 2.162779 1.094526 2.369780 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259178 1.9636047 1.4816968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9579905971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000002 0.000199 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713772196877E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225267 0.000182995 -0.000008159 2 1 -0.000243795 -0.000121837 0.000155058 3 1 0.000206625 -0.000123956 -0.000157699 4 6 -0.000228458 -0.000183104 -0.000009605 5 1 0.000207990 0.000125937 -0.000158691 6 1 -0.000242322 0.000119738 0.000153919 7 6 0.000097613 0.000007723 -0.000019297 8 1 0.000008114 -0.000001009 -0.000008875 9 1 0.000008078 0.000000557 -0.000000828 10 6 0.000099859 -0.000005423 -0.000016057 11 1 0.000007828 -0.000000397 -0.000001456 12 1 0.000007953 0.000000377 -0.000005421 13 6 0.000138284 -0.000006698 0.000032738 14 6 0.000133879 0.000004182 0.000026530 15 1 0.000011817 0.000001495 0.000010784 16 1 0.000011801 -0.000000577 0.000007058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243795 RMS 0.000111087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575180061 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283462 0.664378 -0.423570 2 1 0 -1.470482 1.257798 -0.823148 3 1 0 -3.090343 1.262636 -0.023930 4 6 0 -2.283792 -0.662988 -0.424492 5 1 0 -3.090971 -1.261399 -0.025683 6 1 0 -1.471127 -1.256261 -0.824928 7 6 0 0.852132 -1.505456 0.628468 8 1 0 0.211947 -1.117511 1.408997 9 1 0 0.881074 -2.584862 0.599628 10 6 0 0.853927 1.505143 0.628420 11 1 0 0.882027 2.584523 0.597807 12 1 0 0.216769 1.117982 1.411800 13 6 0 1.539785 -0.734747 -0.217942 14 6 0 1.539220 0.733588 -0.219134 15 1 0 2.170973 -1.185850 -0.990006 16 1 0 2.167495 1.183922 -0.994018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806302 0.000000 4 C 1.327366 2.123633 2.125794 0.000000 5 H 2.125794 3.099725 2.524036 1.081057 0.000000 6 H 2.123636 2.514060 3.099726 1.082934 1.806299 7 C 3.955618 3.890668 4.861180 3.413576 4.004440 8 H 3.572183 3.668124 4.315496 3.130014 3.603926 9 H 4.649600 4.724420 5.564551 3.841719 4.233169 10 C 3.414202 2.751564 4.005202 3.956602 4.862492 11 H 3.840636 3.051820 4.232453 4.649067 5.564581 12 H 3.134564 2.803811 3.608218 3.577237 4.320759 13 C 4.076401 3.660357 5.046312 3.829824 4.664572 14 C 3.828770 3.114150 4.663781 4.075293 5.045401 15 H 4.856560 4.388558 5.883012 4.520854 5.350111 16 H 4.517339 3.642736 5.347161 4.852772 5.879519 6 7 8 9 10 6 H 0.000000 7 C 2.751726 0.000000 8 H 2.800431 1.081463 0.000000 9 H 3.054078 1.080179 1.804419 0.000000 10 C 3.891459 3.010600 2.810650 4.090197 0.000000 11 H 4.723677 4.090203 3.848648 5.169385 1.080179 12 H 3.672734 2.810644 2.235500 3.848633 1.081456 13 C 3.115446 1.335391 2.134617 2.127263 2.490750 14 C 3.659054 2.490751 2.799827 3.480752 1.335392 15 H 3.646519 2.112096 3.098010 2.479518 3.405195 16 H 4.384365 3.405202 3.859435 4.289326 2.112096 11 12 13 14 15 11 H 0.000000 12 H 1.804410 0.000000 13 C 3.480753 2.799826 0.000000 14 C 2.127265 2.134615 1.468335 0.000000 15 H 4.289317 3.859432 1.094521 2.162775 0.000000 16 H 2.479519 3.098005 2.162777 1.094521 2.369778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260384 1.9642532 1.4820468 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9672951645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\dk1814\Desktop\TS\Exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764957726E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228805 0.000000934 -0.000012575 2 1 -0.000004270 -0.000000849 0.000033285 3 1 -0.000034156 -0.000000752 -0.000035492 4 6 -0.000230342 -0.000001120 -0.000014768 5 1 -0.000034403 0.000000841 -0.000035845 6 1 -0.000004525 0.000000726 0.000032914 7 6 0.000097460 0.000000241 -0.000010181 8 1 0.000004733 -0.000000067 -0.000003705 9 1 0.000008595 0.000000004 -0.000000537 10 6 0.000100590 0.000000019 -0.000008121 11 1 0.000008180 0.000000019 -0.000000965 12 1 0.000006338 0.000000111 -0.000002390 13 6 0.000143187 -0.000000141 0.000027013 14 6 0.000137744 0.000000060 0.000022217 15 1 0.000015724 -0.000000020 0.000005339 16 1 0.000013949 -0.000000006 0.000003812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230342 RMS 0.000060227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004180559 Magnitude of analytic gradient = 0.0004172642 Magnitude of difference = 0.0000051448 Angle between gradients (degrees)= 0.6974 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867500815 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.49261 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 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 -0.04148 -11.49261 2 -0.04144 -11.23148 3 -0.04140 -10.97040 4 -0.04135 -10.70939 5 -0.04129 -10.44842 6 -0.04123 -10.18743 7 -0.04116 -9.92638 8 -0.04109 -9.66526 9 -0.04102 -9.40407 10 -0.04094 -9.14286 11 -0.04086 -8.88168 12 -0.04078 -8.62055 13 -0.04069 -8.35946 14 -0.04060 -8.09838 15 -0.04049 -7.83728 16 -0.04037 -7.57614 17 -0.04024 -7.31496 18 -0.04008 -7.05375 19 -0.03989 -6.79251 20 -0.03967 -6.53126 21 -0.03941 -6.27000 22 -0.03910 -6.00873 23 -0.03874 -5.74746 24 -0.03832 -5.48619 25 -0.03782 -5.22492 26 -0.03725 -4.96365 27 -0.03657 -4.70238 28 -0.03578 -4.44111 29 -0.03487 -4.17984 30 -0.03382 -3.91856 31 -0.03261 -3.65728 32 -0.03123 -3.39600 33 -0.02966 -3.13471 34 -0.02788 -2.87343 35 -0.02590 -2.61214 36 -0.02369 -2.35085 37 -0.02125 -2.08957 38 -0.01858 -1.82830 39 -0.01571 -1.56705 40 -0.01265 -1.30581 41 -0.00947 -1.04460 42 -0.00629 -0.78342 43 -0.00332 -0.52227 44 -0.00099 -0.26113 45 0.00000 0.00000 46 -0.00131 0.26127 47 -0.00556 0.52251 48 -0.01248 0.78376 49 -0.02125 1.04500 50 -0.03112 1.30623 51 -0.04156 1.56747 52 -0.05220 1.82872 53 -0.06272 2.08997 54 -0.07288 2.35123 55 -0.08242 2.61250 56 -0.09107 2.87376 57 -0.09857 3.13501 58 -0.10459 3.39621 59 -0.10885 3.65713 60 -0.11120 3.91505 61 -0.11226 4.16534 62 -0.11300 4.42593 63 -0.11358 4.68718 64 -0.11401 4.94847 65 -0.11432 5.20977 66 -0.11452 5.47108 67 -0.11462 5.73241 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283462 0.664378 -0.423570 2 1 0 -1.470482 1.257798 -0.823148 3 1 0 -3.090343 1.262636 -0.023930 4 6 0 -2.283792 -0.662988 -0.424492 5 1 0 -3.090971 -1.261399 -0.025683 6 1 0 -1.471127 -1.256261 -0.824928 7 6 0 0.852132 -1.505456 0.628468 8 1 0 0.211947 -1.117511 1.408997 9 1 0 0.881074 -2.584862 0.599628 10 6 0 0.853927 1.505143 0.628420 11 1 0 0.882027 2.584523 0.597807 12 1 0 0.216769 1.117982 1.411800 13 6 0 1.539785 -0.734747 -0.217942 14 6 0 1.539220 0.733588 -0.219134 15 1 0 2.170973 -1.185850 -0.990006 16 1 0 2.167495 1.183922 -0.994018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806302 0.000000 4 C 1.327366 2.123633 2.125794 0.000000 5 H 2.125794 3.099725 2.524036 1.081057 0.000000 6 H 2.123636 2.514060 3.099726 1.082934 1.806299 7 C 3.955618 3.890668 4.861180 3.413576 4.004440 8 H 3.572183 3.668124 4.315496 3.130014 3.603926 9 H 4.649600 4.724420 5.564551 3.841719 4.233169 10 C 3.414202 2.751564 4.005202 3.956602 4.862492 11 H 3.840636 3.051820 4.232453 4.649067 5.564581 12 H 3.134564 2.803811 3.608218 3.577237 4.320759 13 C 4.076401 3.660357 5.046312 3.829824 4.664572 14 C 3.828770 3.114150 4.663781 4.075293 5.045401 15 H 4.856560 4.388558 5.883012 4.520854 5.350111 16 H 4.517339 3.642736 5.347161 4.852772 5.879519 6 7 8 9 10 6 H 0.000000 7 C 2.751726 0.000000 8 H 2.800431 1.081463 0.000000 9 H 3.054078 1.080179 1.804419 0.000000 10 C 3.891459 3.010600 2.810650 4.090197 0.000000 11 H 4.723677 4.090203 3.848648 5.169385 1.080179 12 H 3.672734 2.810644 2.235500 3.848633 1.081456 13 C 3.115446 1.335391 2.134617 2.127263 2.490750 14 C 3.659054 2.490751 2.799827 3.480752 1.335392 15 H 3.646519 2.112096 3.098010 2.479518 3.405195 16 H 4.384365 3.405202 3.859435 4.289326 2.112096 11 12 13 14 15 11 H 0.000000 12 H 1.804410 0.000000 13 C 3.480753 2.799826 0.000000 14 C 2.127265 2.134615 1.468335 0.000000 15 H 4.289317 3.859432 1.094521 2.162775 0.000000 16 H 2.479519 3.098005 2.162777 1.094521 2.369778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260384 1.9642532 1.4820468 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288567 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851816 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859954 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288593 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859951 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851811 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.324443 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852577 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845163 13 C 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.114553 0.000000 0.000000 0.000000 14 C 0.000000 4.114540 0.000000 0.000000 15 H 0.000000 0.000000 0.862932 0.000000 16 H 0.000000 0.000000 0.000000 0.862933 Mulliken charges: 1 1 C -0.288567 2 H 0.148184 3 H 0.140046 4 C -0.288593 5 H 0.140049 6 H 0.148189 7 C -0.324448 8 H 0.154858 9 H 0.147424 10 C -0.324443 11 H 0.147423 12 H 0.154837 13 C -0.114553 14 C -0.114540 15 H 0.137068 16 H 0.137067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000337 4 C -0.000356 7 C -0.022165 10 C -0.022183 13 C 0.022515 14 C 0.022526 APT charges: 1 1 C -0.288567 2 H 0.148184 3 H 0.140046 4 C -0.288593 5 H 0.140049 6 H 0.148189 7 C -0.324448 8 H 0.154858 9 H 0.147424 10 C -0.324443 11 H 0.147423 12 H 0.154837 13 C -0.114553 14 C -0.114540 15 H 0.137068 16 H 0.137067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000337 4 C -0.000356 7 C -0.022165 10 C -0.022183 13 C 0.022515 14 C 0.022526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0000 Z= -0.0384 Tot= 0.0949 N-N= 1.329672951645D+02 E-N=-2.239826820432D+02 KE=-2.079569741704D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 0.013 52.733 -15.583 0.019 24.007 This type of calculation cannot be archived. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:57:50 2017.