Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7228. 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 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ irc-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26212 -0.70252 -0.28498 C -1.25842 0.70857 -0.28511 H -1.84976 -1.21834 -1.04393 H -1.84316 1.22733 -1.04427 C 1.45478 -0.69428 -0.25432 H 1.98075 -1.25208 0.5103 H 1.28942 -1.24578 -1.17196 C -0.38329 -1.40945 0.50975 H -0.0663 -1.0401 1.48006 H -0.27231 -2.48014 0.401 C 1.45821 0.68748 -0.25375 H 1.29612 1.2405 -1.1711 H 1.98719 1.24188 0.5113 C -0.37595 1.41107 0.50965 H -0.25966 2.48121 0.4008 H -0.06151 1.04034 1.48029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262124 -0.702524 -0.284978 2 6 0 -1.258415 0.708571 -0.285106 3 1 0 -1.849756 -1.218341 -1.043931 4 1 0 -1.843164 1.227332 -1.044268 5 6 0 1.454780 -0.694281 -0.254315 6 1 0 1.980750 -1.252077 0.510295 7 1 0 1.289417 -1.245779 -1.171960 8 6 0 -0.383294 -1.409449 0.509748 9 1 0 -0.066300 -1.040096 1.480055 10 1 0 -0.272305 -2.480142 0.400998 11 6 0 1.458209 0.687479 -0.253748 12 1 0 1.296115 1.240496 -1.171098 13 1 0 1.987191 1.241883 0.511295 14 6 0 -0.375954 1.411066 0.509651 15 1 0 -0.259655 2.481208 0.400799 16 1 0 -0.061509 1.040339 1.480291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 H 1.089673 2.153715 0.000000 4 H 2.153711 1.089666 2.445682 0.000000 5 C 2.717090 3.054565 3.437745 3.897827 0.000000 6 H 3.383888 3.868978 4.133949 4.815231 1.082778 7 H 2.755399 3.331282 3.141903 3.993200 1.083313 8 C 1.379737 2.425621 2.144983 3.390988 2.115130 9 H 2.158539 2.755861 3.095641 3.830233 2.332662 10 H 2.147145 3.407498 2.483609 4.278055 2.569350 11 C 3.055044 2.716887 3.898611 3.437358 1.381764 12 H 3.332435 2.755640 3.994816 3.141868 2.146865 13 H 3.869472 3.384174 4.815973 4.134200 2.149035 14 C 2.425695 1.379810 3.391090 2.145024 2.892701 15 H 3.407548 2.147144 4.278122 2.483531 3.667723 16 H 2.755943 2.158537 3.830295 3.095587 2.883903 6 7 8 9 10 6 H 0.000000 7 H 1.818781 0.000000 8 C 2.369276 2.377581 0.000000 9 H 2.275035 2.985541 1.085542 0.000000 10 H 2.568335 2.537090 1.081910 1.811225 0.000000 11 C 2.149113 2.146879 2.893297 2.883525 3.668405 12 H 3.083622 2.486284 3.559195 3.753117 4.332964 13 H 2.493969 3.083618 3.556510 3.219122 4.355566 14 C 3.556176 3.558104 2.820525 2.654386 3.894104 15 H 4.355321 4.331700 3.894145 3.688057 4.961366 16 H 3.219765 3.753102 2.654611 2.080441 3.688237 11 12 13 14 15 11 C 0.000000 12 H 1.083344 0.000000 13 H 1.082810 1.818800 0.000000 14 C 2.114358 2.376936 2.369194 0.000000 15 H 2.568453 2.535872 2.568356 1.081933 0.000000 16 H 2.332583 2.985476 2.275246 1.085567 1.811262 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992010 3.8660996 2.4555918 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468443691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860204402 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-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=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153993 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862502 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280339 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856142 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856137 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 C 0.000000 4.268363 0.000000 0.000000 15 H 0.000000 0.000000 0.865347 0.000000 16 H 0.000000 0.000000 0.000000 0.850801 Mulliken charges: 1 1 C -0.153805 2 C -0.153993 3 H 0.137498 4 H 0.137509 5 C -0.280339 6 H 0.137453 7 H 0.143858 8 C -0.268542 9 H 0.149218 10 H 0.134670 11 C -0.280330 12 H 0.143863 13 H 0.137448 14 C -0.268363 15 H 0.134653 16 H 0.149199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016307 2 C -0.016484 5 C 0.000973 8 C 0.015347 11 C 0.000982 14 C 0.015489 APT charges: 1 1 C -0.153805 2 C -0.153993 3 H 0.137498 4 H 0.137509 5 C -0.280339 6 H 0.137453 7 H 0.143858 8 C -0.268542 9 H 0.149218 10 H 0.134670 11 C -0.280330 12 H 0.143863 13 H 0.137448 14 C -0.268363 15 H 0.134653 16 H 0.149199 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016307 2 C -0.016484 5 C 0.000973 8 C 0.015347 11 C 0.000982 14 C 0.015489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468443691D+02 E-N=-2.461436309122D+02 KE=-2.102705533979D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.018 60.150 7.645 -0.020 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011469 -0.000013590 -0.000001181 2 6 0.000024344 0.000034575 0.000016972 3 1 -0.000001359 -0.000000991 0.000001329 4 1 -0.000003521 0.000001531 0.000003367 5 6 -0.000002181 0.000019707 -0.000000614 6 1 0.000008634 0.000001988 -0.000001540 7 1 0.000002627 -0.000003570 -0.000001786 8 6 0.000000902 0.000003141 -0.000000432 9 1 -0.000012832 -0.000002123 0.000010992 10 1 -0.000000927 0.000000136 -0.000003685 11 6 0.000011602 -0.000028342 -0.000013982 12 1 0.000004594 -0.000000853 0.000000370 13 1 -0.000002029 0.000000845 -0.000002428 14 6 -0.000038454 -0.000010017 -0.000007736 15 1 0.000000721 -0.000002819 -0.000000307 16 1 -0.000003594 0.000000382 0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038454 RMS 0.000011240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233888 -0.708434 -0.278463 2 6 0 -1.230148 0.714347 -0.278591 3 1 0 -1.817899 -1.215768 -1.046340 4 1 0 -1.811308 1.224602 -1.046688 5 6 0 1.497585 -0.687082 -0.256538 6 1 0 1.997115 -1.254786 0.518917 7 1 0 1.306008 -1.248473 -1.163444 8 6 0 -0.373960 -1.414330 0.518542 9 1 0 -0.026351 -1.036302 1.475316 10 1 0 -0.250902 -2.483383 0.408722 11 6 0 1.500994 0.680075 -0.255975 12 1 0 1.312699 1.243125 -1.162573 13 1 0 2.003586 1.244515 0.519920 14 6 0 -0.366612 1.415910 0.518446 15 1 0 -0.238215 2.484344 0.408511 16 1 0 -0.021574 1.036342 1.475565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422787 0.000000 3 H 1.089996 2.158758 0.000000 4 H 2.158752 1.089990 2.440379 0.000000 5 C 2.731645 3.066761 3.449019 3.902261 0.000000 6 H 3.372491 3.863772 4.123820 4.806513 1.083120 7 H 2.743338 3.326818 3.126272 3.980878 1.083670 8 C 1.368569 2.428940 2.138514 3.388196 2.152282 9 H 2.154386 2.755012 3.098483 3.828610 2.333164 10 H 2.142178 3.414206 2.485867 4.278112 2.593545 11 C 3.067253 2.731451 3.903069 3.448634 1.367162 12 H 3.327963 2.743556 3.982500 3.126210 2.140276 13 H 3.864281 3.372794 4.807277 4.124084 2.142427 14 C 2.429006 1.368632 3.388291 2.138548 2.915203 15 H 3.414253 2.142178 4.278179 2.485794 3.676035 16 H 2.755097 2.154389 3.828679 3.098442 2.877189 6 7 8 9 10 6 H 0.000000 7 H 1.818793 0.000000 8 C 2.376437 2.383039 0.000000 9 H 2.248745 2.963655 1.085889 0.000000 10 H 2.564211 2.533906 1.081701 1.811654 0.000000 11 C 2.142494 2.140285 2.915795 2.876821 3.676742 12 H 3.087943 2.491608 3.568337 3.734608 4.335975 13 H 2.499310 3.087931 3.566817 3.199305 4.358017 14 C 3.566486 3.567261 2.830250 2.654189 3.902552 15 H 4.357749 4.334696 3.902588 3.684820 4.967743 16 H 3.199930 3.734598 2.654405 2.072649 3.684998 11 12 13 14 15 11 C 0.000000 12 H 1.083697 0.000000 13 H 1.083145 1.818821 0.000000 14 C 2.151542 2.382386 2.376388 0.000000 15 H 2.592638 2.532639 2.564227 1.081722 0.000000 16 H 2.333103 2.963581 2.248970 1.085909 1.811697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834114 3.8274398 2.4373488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9256223136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.049995 -0.000118 0.007906 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877042006 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=2.92D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.13D-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=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149684 -0.002575906 0.000620272 2 6 0.000176508 0.002595689 0.000638148 3 1 0.000232053 0.000161588 -0.000291231 4 1 0.000229888 -0.000162530 -0.000289787 5 6 0.010441985 0.002400749 -0.004159736 6 1 -0.000446192 -0.000017744 0.000057029 7 1 -0.000358906 -0.000024244 0.000288154 8 6 -0.010083246 -0.003777219 0.003821063 9 1 0.000483944 0.000059904 -0.000609488 10 1 -0.000424449 -0.000211355 0.000276979 11 6 0.010455286 -0.002461343 -0.004174534 12 1 -0.000357896 0.000021873 0.000291168 13 1 -0.000455911 0.000022862 0.000056350 14 6 -0.010115365 0.003822084 0.003815455 15 1 -0.000420663 0.000210329 0.000279656 16 1 0.000493280 -0.000064735 -0.000619498 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455286 RMS 0.003366979 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 = 0.000023880 at pt 19 Maximum DWI gradient std dev = 0.034052994 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233315 -0.713075 -0.277092 2 6 0 -1.229564 0.719007 -0.277206 3 1 0 -1.814096 -1.213193 -1.052350 4 1 0 -1.807574 1.222024 -1.052656 5 6 0 1.514893 -0.682099 -0.263403 6 1 0 1.990635 -1.256812 0.521498 7 1 0 1.299362 -1.250561 -1.160261 8 6 0 -0.391105 -1.420354 0.524274 9 1 0 -0.016332 -1.034410 1.467170 10 1 0 -0.260282 -2.488110 0.414369 11 6 0 1.518317 0.674977 -0.262876 12 1 0 1.306055 1.245192 -1.159417 13 1 0 1.997012 1.246617 0.522497 14 6 0 -0.383797 1.422031 0.524188 15 1 0 -0.247575 2.489116 0.414216 16 1 0 -0.011405 1.034325 1.467325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432087 0.000000 3 H 1.090161 2.162388 0.000000 4 H 2.162379 1.090158 2.435226 0.000000 5 C 2.748417 3.081450 3.462177 3.909909 0.000000 6 H 3.365599 3.861538 4.117631 4.800936 1.082911 7 H 2.735568 3.324824 3.115552 3.972192 1.083493 8 C 1.360790 2.433567 2.133908 3.387515 2.190498 9 H 2.150989 2.754860 3.100307 3.827476 2.337446 10 H 2.139080 3.421021 2.488176 4.279179 2.621507 11 C 3.081943 2.748271 3.910682 3.461873 1.357081 12 H 3.325914 2.735787 3.973721 3.115544 2.135627 13 H 3.861961 3.365812 4.801599 4.117837 2.137761 14 C 2.433600 1.360808 3.387571 2.133913 2.941544 15 H 3.421055 2.139078 4.279241 2.488138 3.690809 16 H 2.754897 2.150982 3.827505 3.100283 2.875954 6 7 8 9 10 6 H 0.000000 7 H 1.818299 0.000000 8 C 2.387350 2.392523 0.000000 9 H 2.229725 2.946382 1.085570 0.000000 10 H 2.567918 2.538401 1.081340 1.811394 0.000000 11 C 2.137788 2.135636 2.942092 2.875797 3.691503 12 H 3.090978 2.495762 3.580544 3.720786 4.343703 13 H 2.503437 3.091001 3.579921 3.185756 4.365232 14 C 3.579683 3.579545 2.842394 2.656755 3.913632 15 H 4.364983 4.342486 3.913652 3.684755 4.977243 16 H 3.186230 3.720621 2.656871 2.068740 3.684861 11 12 13 14 15 11 C 0.000000 12 H 1.083506 0.000000 13 H 1.082927 1.818312 0.000000 14 C 2.189884 2.391944 2.387262 0.000000 15 H 2.620673 2.537211 2.567820 1.081352 0.000000 16 H 2.337258 2.946174 2.229688 1.085586 1.811417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606663 3.7812605 2.4149607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312038300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000353 -0.000001 -0.000117 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109542732994 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.78D-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=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033379 -0.003469576 0.000851260 2 6 0.000040058 0.003472812 0.000852932 3 1 0.000278567 0.000218270 -0.000431150 4 1 0.000275940 -0.000219512 -0.000430545 5 6 0.016022437 0.003334055 -0.006360317 6 1 -0.000434209 -0.000087612 0.000080966 7 1 -0.000378185 -0.000084665 0.000285279 8 6 -0.015326411 -0.005846961 0.005788308 9 1 0.000631594 0.000048836 -0.000718186 10 1 -0.000834116 -0.000400719 0.000505052 11 6 0.016026442 -0.003423029 -0.006372589 12 1 -0.000379413 0.000085291 0.000284797 13 1 -0.000433643 0.000089032 0.000078904 14 6 -0.015322113 0.005931407 0.005800420 15 1 -0.000832749 0.000405102 0.000506144 16 1 0.000632425 -0.000052729 -0.000721275 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026442 RMS 0.005112799 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 = 0.000017216 at pt 45 Maximum DWI gradient std dev = 0.020758005 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 -1.233301 -0.716854 -0.276128 2 6 0 -1.229540 0.722790 -0.276240 3 1 0 -1.811064 -1.210627 -1.057954 4 1 0 -1.804568 1.219443 -1.058254 5 6 0 1.532613 -0.678320 -0.270419 6 1 0 1.986799 -1.258612 0.522861 7 1 0 1.295364 -1.252343 -1.158008 8 6 0 -0.408070 -1.426793 0.530507 9 1 0 -0.008507 -1.033801 1.459922 10 1 0 -0.272578 -2.493707 0.421448 11 6 0 1.536039 0.671102 -0.269903 12 1 0 1.302044 1.246982 -1.157167 13 1 0 1.993197 1.248431 0.523845 14 6 0 -0.400755 1.428562 0.530431 15 1 0 -0.259848 2.494777 0.421303 16 1 0 -0.003569 1.033663 1.460067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439649 0.000000 3 H 1.090354 2.165028 0.000000 4 H 2.165021 1.090352 2.430078 0.000000 5 C 2.766189 3.097198 3.476167 3.919052 0.000000 6 H 3.361685 3.861263 4.114005 4.797410 1.082735 7 H 2.731045 3.324726 3.108318 3.966012 1.083330 8 C 1.354873 2.438516 2.130335 3.387762 2.228889 9 H 2.148126 2.755139 3.101641 3.826768 2.344248 10 H 2.137009 3.427593 2.490354 4.280654 2.651985 11 C 3.097693 2.766069 3.919824 3.475893 1.349426 12 H 3.325787 2.731251 3.967508 3.108309 2.132199 13 H 3.861683 3.361915 4.798067 4.114231 2.134330 14 C 2.438541 1.354887 3.387810 2.130339 2.969550 15 H 3.427622 2.137009 4.280711 2.490327 3.709439 16 H 2.755164 2.148118 3.826788 3.101622 2.878424 6 7 8 9 10 6 H 0.000000 7 H 1.817537 0.000000 8 C 2.400779 2.404829 0.000000 9 H 2.215822 2.932814 1.085313 0.000000 10 H 2.576922 2.548354 1.080998 1.810935 0.000000 11 C 2.134351 2.132204 2.970080 2.878300 3.710131 12 H 3.093442 2.499334 3.594691 3.710616 4.354792 13 H 2.507051 3.093456 3.594851 3.176735 4.375822 14 C 3.594631 3.593730 2.855364 2.661023 3.925876 15 H 4.375575 4.353597 3.925889 3.686836 4.988500 16 H 3.177175 3.710440 2.661117 2.067470 3.686927 11 12 13 14 15 11 C 0.000000 12 H 1.083341 0.000000 13 H 1.082746 1.817551 0.000000 14 C 2.228329 2.404264 2.400728 0.000000 15 H 2.651182 2.547168 2.576839 1.081007 0.000000 16 H 2.344065 2.932583 2.215787 1.085323 1.810956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352890 3.7316207 2.3907744 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975095156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106579176083 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.88D-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 -0.000422699 -0.003229147 0.000642438 2 6 -0.000415512 0.003234589 0.000645419 3 1 0.000231255 0.000233846 -0.000448727 4 1 0.000228965 -0.000235051 -0.000448254 5 6 0.018578844 0.002793779 -0.007351373 6 1 -0.000205201 -0.000098630 -0.000001856 7 1 -0.000177841 -0.000094563 0.000199518 8 6 -0.017291620 -0.006956083 0.006925404 9 1 0.000502940 -0.000058375 -0.000662915 10 1 -0.001227486 -0.000535890 0.000697391 11 6 0.018585654 -0.002895216 -0.007362717 12 1 -0.000178981 0.000094315 0.000199534 13 1 -0.000203556 0.000099536 -0.000003031 14 6 -0.017284035 0.007049902 0.006934882 15 1 -0.001225186 0.000542221 0.000698038 16 1 0.000504461 0.000054767 -0.000663751 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585654 RMS 0.005837789 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 = 0.000010746 at pt 45 Maximum DWI gradient std dev = 0.011153388 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 -1.233770 -0.719846 -0.275514 2 6 0 -1.230002 0.725787 -0.275623 3 1 0 -1.808941 -1.208143 -1.062966 4 1 0 -1.802470 1.216947 -1.063262 5 6 0 1.550604 -0.675634 -0.277519 6 1 0 1.986128 -1.260141 0.522829 7 1 0 1.294410 -1.253844 -1.156860 8 6 0 -0.424772 -1.433490 0.537104 9 1 0 -0.003390 -1.034705 1.454012 10 1 0 -0.288094 -2.500119 0.429932 11 6 0 1.554035 0.668318 -0.277014 12 1 0 1.301081 1.248478 -1.156020 13 1 0 1.992548 1.249962 0.523799 14 6 0 -0.417449 1.435350 0.537037 15 1 0 -0.275336 2.501268 0.429793 16 1 0 0.001564 1.034530 1.454153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445638 0.000000 3 H 1.090567 2.166832 0.000000 4 H 2.166826 1.090566 2.425099 0.000000 5 C 2.784726 3.113801 3.490994 3.929677 0.000000 6 H 3.361103 3.863280 4.113393 4.796366 1.082538 7 H 2.730132 3.326887 3.105108 3.962858 1.083145 8 C 1.350597 2.443644 2.127658 3.388811 2.267172 9 H 2.145747 2.756002 3.102463 3.826656 2.354152 10 H 2.135726 3.433870 2.492172 4.282469 2.685152 11 C 3.114299 2.784631 3.930449 3.490746 1.343956 12 H 3.327921 2.730327 3.964326 3.105096 2.129843 13 H 3.863700 3.361349 4.797022 4.113638 2.131981 14 C 2.443663 1.350607 3.388851 2.127661 2.998831 15 H 3.433894 2.135728 4.282523 2.492154 3.731897 16 H 2.756018 2.145741 3.826670 3.102449 2.884939 6 7 8 9 10 6 H 0.000000 7 H 1.816554 0.000000 8 C 2.417167 2.420202 0.000000 9 H 2.208191 2.923861 1.085040 0.000000 10 H 2.591961 2.564260 1.080677 1.810313 0.000000 11 C 2.131996 2.129845 2.999344 2.884841 3.732586 12 H 3.095318 2.502331 3.610843 3.704974 4.369519 13 H 2.510111 3.095328 3.611721 3.173133 4.390130 14 C 3.611517 3.609919 2.868849 2.667107 3.939050 15 H 4.389883 4.368345 3.939056 3.691353 5.001403 16 H 3.173543 3.704794 2.667183 2.069241 3.691432 11 12 13 14 15 11 C 0.000000 12 H 1.083154 0.000000 13 H 1.082545 1.816568 0.000000 14 C 2.266664 2.419650 2.417154 0.000000 15 H 2.684377 2.563079 2.591892 1.080684 0.000000 16 H 2.353978 2.923614 2.208164 1.085048 1.810333 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079321 3.6791135 2.3651204 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2272002141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103396637928 A.U. after 13 cycles NFock= 12 Conv=0.54D-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=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-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 -0.000809224 -0.002651060 0.000420413 2 6 -0.000804546 0.002657428 0.000423275 3 1 0.000156514 0.000227270 -0.000408374 4 1 0.000154437 -0.000228158 -0.000408003 5 6 0.019254364 0.002036416 -0.007590768 6 1 0.000077238 -0.000093796 -0.000105073 7 1 0.000078482 -0.000087960 0.000087919 8 6 -0.017523826 -0.007239702 0.007294640 9 1 0.000292385 -0.000182305 -0.000527745 10 1 -0.001539853 -0.000611742 0.000827963 11 6 0.019263238 -0.002140162 -0.007600091 12 1 0.000077572 0.000086619 0.000088079 13 1 0.000079176 0.000093168 -0.000106207 14 6 -0.017512607 0.007334176 0.007303835 15 1 -0.001537245 0.000619683 0.000828413 16 1 0.000293896 0.000180125 -0.000528277 ------------------------------------------------------------------- Cartesian Forces: Max 0.019263238 RMS 0.005979890 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 = 0.000006166 at pt 34 Maximum DWI gradient std dev = 0.007655739 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # 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 -1.234588 -0.722203 -0.275119 2 6 0 -1.230817 0.728149 -0.275226 3 1 0 -1.807647 -1.205754 -1.067350 4 1 0 -1.801198 1.214551 -1.067642 5 6 0 1.568710 -0.673736 -0.284635 6 1 0 1.988452 -1.261444 0.521510 7 1 0 1.296328 -1.255102 -1.156774 8 6 0 -0.441201 -1.440225 0.543865 9 1 0 -0.000786 -1.037034 1.449500 10 1 0 -0.306613 -2.507119 0.439575 11 6 0 1.572148 0.666323 -0.284138 12 1 0 1.302990 1.249718 -1.155932 13 1 0 1.994896 1.251249 0.522468 14 6 0 -0.433866 1.442173 0.543806 15 1 0 -0.293826 2.508364 0.439441 16 1 0 0.004185 1.036838 1.449638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450357 0.000000 3 H 1.090801 2.167989 0.000000 4 H 2.167984 1.090800 2.420313 0.000000 5 C 2.803733 3.130929 3.506490 3.941447 0.000000 6 H 3.363538 3.867423 4.115574 4.797645 1.082337 7 H 2.732551 3.331197 3.105655 3.962549 1.082961 8 C 1.347500 2.448724 2.125598 3.390336 2.305137 9 H 2.143759 2.757449 3.102861 3.827156 2.366966 10 H 2.134913 3.439776 2.493487 4.284427 2.720774 11 C 3.131430 2.803660 3.942221 3.506265 1.340064 12 H 3.332208 2.732738 3.963995 3.105643 2.128248 13 H 3.867845 3.363803 4.798303 4.115838 2.130403 14 C 2.448738 1.347506 3.390371 2.125599 3.028811 15 H 3.439795 2.134915 4.284477 2.493475 3.757537 16 H 2.757458 2.143753 3.827164 3.102852 2.895083 6 7 8 9 10 6 H 0.000000 7 H 1.815410 0.000000 8 C 2.436324 2.438330 0.000000 9 H 2.206489 2.919371 1.084760 0.000000 10 H 2.612613 2.585595 1.080396 1.809594 0.000000 11 C 2.130414 2.128250 3.029307 2.895003 3.758223 12 H 3.096708 2.504829 3.628678 3.703693 4.387516 13 H 2.512701 3.096716 3.630297 3.174645 4.407851 14 C 3.630105 3.627787 2.882407 2.674753 3.952716 15 H 4.407604 4.386362 3.952717 3.698099 5.015499 16 H 3.175033 3.703513 2.674815 2.073878 3.698170 11 12 13 14 15 11 C 0.000000 12 H 1.082969 0.000000 13 H 1.082343 1.815423 0.000000 14 C 2.304675 2.437790 2.436348 0.000000 15 H 2.720025 2.584420 2.612561 1.080401 0.000000 16 H 2.366805 2.919111 2.206478 1.084766 1.809612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797773 3.6248218 2.3385913 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302363871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000421 0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216527741 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=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-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 -0.001064285 -0.002054127 0.000273909 2 6 -0.001061928 0.002061083 0.000276730 3 1 0.000083724 0.000211224 -0.000346070 4 1 0.000081852 -0.000211759 -0.000345744 5 6 0.018864032 0.001396956 -0.007401427 6 1 0.000330490 -0.000082840 -0.000196433 7 1 0.000309938 -0.000075464 -0.000014746 8 6 -0.016872539 -0.006997196 0.007164921 9 1 0.000086517 -0.000289694 -0.000377481 10 1 -0.001752084 -0.000634473 0.000895729 11 6 0.018873484 -0.001497718 -0.007408954 12 1 0.000309294 0.000073137 -0.000014540 13 1 0.000332453 0.000080918 -0.000197428 14 6 -0.016859645 0.007087615 0.007173231 15 1 -0.001749468 0.000643537 0.000896065 16 1 0.000088166 0.000288802 -0.000377762 ------------------------------------------------------------------- Cartesian Forces: Max 0.018873484 RMS 0.005805172 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= -0.0001487185 Current lowest Hessian eigenvalue = 0.0000209429 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003506 at pt 34 Maximum DWI gradient std dev = 0.005490718 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30591 # 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 -1.235663 -0.724059 -0.274844 2 6 0 -1.231890 0.730012 -0.274948 3 1 0 -1.807070 -1.203456 -1.071128 4 1 0 -1.800642 1.212248 -1.071416 5 6 0 1.586838 -0.672387 -0.291721 6 1 0 1.993449 -1.262559 0.519078 7 1 0 1.300776 -1.256156 -1.157638 8 6 0 -0.457367 -1.446843 0.550653 9 1 0 -0.000370 -1.040620 1.446316 10 1 0 -0.327772 -2.514477 0.450090 11 6 0 1.590284 0.664877 -0.291231 12 1 0 1.307433 1.250742 -1.156794 13 1 0 1.999915 1.252336 0.520025 14 6 0 -0.450019 1.448878 0.550601 15 1 0 -0.314954 2.515830 0.449959 16 1 0 0.004620 1.040418 1.446453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454076 0.000000 3 H 1.091052 2.168648 0.000000 4 H 2.168643 1.091051 2.415712 0.000000 5 C 2.823024 3.148369 3.522516 3.954085 0.000000 6 H 3.368599 3.873451 4.120218 4.800986 1.082142 7 H 2.737878 3.337424 3.109497 3.964750 1.082788 8 C 1.345217 2.453610 2.123937 3.392088 2.342680 9 H 2.142090 2.759443 3.102935 3.828233 2.382352 10 H 2.134337 3.445260 2.494234 4.286351 2.758497 11 C 3.148871 2.822972 3.954861 3.522312 1.337269 12 H 3.338415 2.738060 3.966176 3.109485 2.127168 13 H 3.873876 3.368882 4.801647 4.120500 2.129348 14 C 2.453620 1.345221 3.392118 2.123938 3.059094 15 H 3.445275 2.134339 4.286397 2.494228 3.785714 16 H 2.759446 2.142085 3.828238 3.102928 2.908327 6 7 8 9 10 6 H 0.000000 7 H 1.814170 0.000000 8 C 2.457937 2.458797 0.000000 9 H 2.210055 2.918906 1.084470 0.000000 10 H 2.638204 2.611575 1.080161 1.808842 0.000000 11 C 2.129355 2.127169 3.059576 2.908259 3.786395 12 H 3.097717 2.506908 3.647857 3.706329 4.408270 13 H 2.514904 3.097722 3.650307 3.180693 4.428532 14 C 3.650126 3.646995 2.895731 2.683671 3.966513 15 H 4.428287 4.407134 3.966510 3.706754 5.030323 16 H 3.181064 3.706152 2.683722 2.081045 3.706818 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.082146 1.814182 0.000000 14 C 2.342259 2.458271 2.457996 0.000000 15 H 2.757774 2.610410 2.638171 1.080166 0.000000 16 H 2.382206 2.918638 2.210063 1.084475 1.808858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516915 3.5695700 2.3116246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151859169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000435 0.000001 0.000005 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971563021392E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-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=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001209486 -0.001546421 0.000203343 2 6 -0.001208871 0.001553612 0.000206120 3 1 0.000024358 0.000192047 -0.000281696 4 1 0.000022675 -0.000192273 -0.000281384 5 6 0.017903484 0.000937588 -0.006981866 6 1 0.000523824 -0.000070747 -0.000262578 7 1 0.000484507 -0.000062139 -0.000095188 8 6 -0.015796051 -0.006462898 0.006748866 9 1 -0.000078971 -0.000366934 -0.000242328 10 1 -0.001865042 -0.000616213 0.000909526 11 6 0.017912351 -0.001032561 -0.006987827 12 1 0.000484088 0.000059094 -0.000094983 13 1 0.000525670 0.000067857 -0.000263422 14 6 -0.015782722 0.006547036 0.006756063 15 1 -0.001862613 0.000625887 0.000909792 16 1 -0.000077204 0.000367064 -0.000242437 ------------------------------------------------------------------- Cartesian Forces: Max 0.017912351 RMS 0.005466480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117807 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56717 # 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 -1.236940 -0.725524 -0.274617 2 6 0 -1.233166 0.731484 -0.274718 3 1 0 -1.807090 -1.201236 -1.074365 4 1 0 -1.800681 1.210028 -1.074650 5 6 0 1.604947 -0.671412 -0.298752 6 1 0 2.000742 -1.263522 0.515732 7 1 0 1.307348 -1.257042 -1.159311 8 6 0 -0.473296 -1.453251 0.557384 9 1 0 -0.001779 -1.045260 1.444315 10 1 0 -0.351126 -2.521975 0.461192 11 6 0 1.608401 0.663806 -0.298267 12 1 0 1.314001 1.251589 -1.158465 13 1 0 2.007230 1.253258 0.516669 14 6 0 -0.465934 1.455370 0.557339 15 1 0 -0.338279 2.523448 0.461064 16 1 0 0.003233 1.045062 1.444452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457013 0.000000 3 H 1.091316 2.168925 0.000000 4 H 2.168921 1.091315 2.411272 0.000000 5 C 2.842504 3.166003 3.538966 3.967383 0.000000 6 H 3.375896 3.881110 4.126969 4.806098 1.081958 7 H 2.745650 3.345288 3.116096 3.969061 1.082631 8 C 1.343489 2.458223 2.122528 3.393897 2.379775 9 H 2.140696 2.761921 3.102777 3.829825 2.399920 10 H 2.133850 3.450298 2.494417 4.288107 2.797913 11 C 3.166506 2.842470 3.968159 3.538780 1.335223 12 H 3.346261 2.745829 3.970470 3.116087 2.126426 13 H 3.881540 3.376197 4.806763 4.127270 2.128638 14 C 2.458230 1.343492 3.393923 2.122529 3.089440 15 H 3.450310 2.133853 4.288149 2.494415 3.815833 16 H 2.761920 2.140691 3.829826 3.102772 2.924129 6 7 8 9 10 6 H 0.000000 7 H 1.812900 0.000000 8 C 2.481651 2.481175 0.000000 9 H 2.218106 2.921907 1.084173 0.000000 10 H 2.667950 2.641329 1.079977 1.808110 0.000000 11 C 2.128643 2.126426 3.089907 2.924069 3.816507 12 H 3.098440 2.508639 3.668068 3.712312 4.431221 13 H 2.516788 3.098443 3.671492 3.190585 4.451663 14 C 3.671320 3.667232 2.908629 2.693569 3.980163 15 H 4.451421 4.430103 3.980156 3.716947 5.045440 16 H 3.190944 3.712140 2.693610 2.090328 3.717005 11 12 13 14 15 11 C 0.000000 12 H 1.082635 0.000000 13 H 1.081961 1.812910 0.000000 14 C 2.379391 2.480661 2.481743 0.000000 15 H 2.797216 2.640177 2.667938 1.079980 0.000000 16 H 2.399790 2.921634 2.218137 1.084178 1.808123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242525 3.5139317 2.2845155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2887042155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942779944020E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=6.20D-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=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001284533 -0.001145271 0.000183934 2 6 -0.001285078 0.001152483 0.000186634 3 1 -0.000019220 0.000172570 -0.000224462 4 1 -0.000020727 -0.000172555 -0.000224154 5 6 0.016663296 0.000625626 -0.006449950 6 1 0.000654347 -0.000059193 -0.000302442 7 1 0.000598335 -0.000049852 -0.000151223 8 6 -0.014535292 -0.005795754 0.006192995 9 1 -0.000197850 -0.000412465 -0.000133217 10 1 -0.001891066 -0.000569837 0.000882296 11 6 0.016670961 -0.000713494 -0.006454576 12 1 0.000598076 0.000046370 -0.000151036 13 1 0.000656004 0.000055664 -0.000303137 14 6 -0.014522308 0.005872706 0.006199036 15 1 -0.001888933 0.000579680 0.000882512 16 1 -0.000196012 0.000413324 -0.000133210 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670961 RMS 0.005050959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251866 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82845 # 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 -1.238395 -0.726683 -0.274392 2 6 0 -1.234622 0.732652 -0.274489 3 1 0 -1.807593 -1.199083 -1.077147 4 1 0 -1.801203 1.207876 -1.077427 5 6 0 1.623030 -0.670694 -0.305716 6 1 0 2.009980 -1.264355 0.511658 7 1 0 1.315656 -1.257787 -1.161653 8 6 0 -0.489017 -1.459392 0.564014 9 1 0 -0.004687 -1.050739 1.443336 10 1 0 -0.376213 -2.529428 0.472627 11 6 0 1.626492 0.662993 -0.305235 12 1 0 1.322307 1.252287 -1.160805 13 1 0 2.016489 1.254042 0.512586 14 6 0 -0.481642 1.461594 0.563975 15 1 0 -0.363339 2.531032 0.472501 16 1 0 0.000350 1.050555 1.443474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459340 0.000000 3 H 1.091588 2.168906 0.000000 4 H 2.168903 1.091587 2.406968 0.000000 5 C 2.862144 3.183792 3.555767 3.981198 0.000000 6 H 3.385100 3.890180 4.135508 4.812716 1.081788 7 H 2.755445 3.354522 3.124943 3.975097 1.082491 8 C 1.342145 2.462533 2.121276 3.395656 2.416448 9 H 2.139541 2.764805 3.102469 3.831849 2.419314 10 H 2.133374 3.454883 2.494087 4.289605 2.838606 11 C 3.184294 2.862126 3.981974 3.555597 1.333691 12 H 3.355480 2.755623 3.976492 3.124938 2.125904 13 H 3.890614 3.385418 4.813385 4.135825 2.128153 14 C 2.462538 1.342147 3.395679 2.121277 3.119721 15 H 3.454892 2.133378 4.289643 2.494088 3.847379 16 H 2.764801 2.139537 3.831848 3.102465 2.942016 6 7 8 9 10 6 H 0.000000 7 H 1.811657 0.000000 8 C 2.507143 2.505078 0.000000 9 H 2.229918 2.927823 1.083873 0.000000 10 H 2.701082 2.674016 1.079840 1.807437 0.000000 11 C 2.128157 2.125904 3.120175 2.941959 3.848045 12 H 3.098954 2.510083 3.689051 3.721074 4.455832 13 H 2.518406 3.098956 3.693634 3.203664 4.476747 14 C 3.693469 3.688239 2.920996 2.704179 3.993460 15 H 4.476509 4.454731 3.993451 3.728302 5.060476 16 H 3.204014 3.720909 2.704212 2.101300 3.728354 11 12 13 14 15 11 C 0.000000 12 H 1.082495 0.000000 13 H 1.081790 1.811665 0.000000 14 C 2.416095 2.504577 2.507265 0.000000 15 H 2.837933 2.672878 2.701090 1.079842 0.000000 16 H 2.419200 2.927548 2.229972 1.083876 1.807448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978122 3.4582685 2.2574436 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9555387172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916127981031E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320936 -0.000839428 0.000193123 2 6 -0.001322161 0.000846568 0.000195699 3 1 -0.000048514 0.000153852 -0.000177368 4 1 -0.000049857 -0.000153667 -0.000177063 5 6 0.015310019 0.000416970 -0.005874076 6 1 0.000730986 -0.000048600 -0.000320330 7 1 0.000660003 -0.000039178 -0.000185653 8 6 -0.013218398 -0.005091039 0.005585943 9 1 -0.000276491 -0.000430124 -0.000050631 10 1 -0.001847051 -0.000506678 0.000826899 11 6 0.015316286 -0.000497277 -0.005877588 12 1 0.000659840 0.000035499 -0.000185487 13 1 0.000732421 0.000044712 -0.000320887 14 6 -0.013206242 0.005160638 0.005590893 15 1 -0.001845267 0.000516286 0.000827081 16 1 -0.000274638 0.000431466 -0.000050558 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316286 RMS 0.004607883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726935 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08974 # 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 -1.240029 -0.727602 -0.274137 2 6 0 -1.236258 0.733579 -0.274232 3 1 0 -1.808482 -1.196988 -1.079560 4 1 0 -1.802110 1.205785 -1.079836 5 6 0 1.641105 -0.670155 -0.312610 6 1 0 2.020869 -1.265076 0.507010 7 1 0 1.325366 -1.258416 -1.164538 8 6 0 -0.504561 -1.465239 0.570524 9 1 0 -0.008840 -1.056856 1.443229 10 1 0 -0.402578 -2.536685 0.484183 11 6 0 1.644572 0.662360 -0.312133 12 1 0 1.332015 1.252862 -1.163688 13 1 0 2.027398 1.254705 0.507931 14 6 0 -0.497171 1.467523 0.570491 15 1 0 -0.389678 2.538425 0.484059 16 1 0 -0.003777 1.056692 1.443369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461186 0.000000 3 H 1.091864 2.168660 0.000000 4 H 2.168657 1.091864 2.402782 0.000000 5 C 2.881964 3.201743 3.572872 3.995437 0.000000 6 H 3.395958 3.900492 4.145572 4.820623 1.081633 7 H 2.766917 3.364908 3.135601 3.982533 1.082369 8 C 1.341072 2.466535 2.120129 3.397307 2.452746 9 H 2.138593 2.768011 3.102066 3.834217 2.440251 10 H 2.132875 3.459023 2.493320 4.290796 2.880182 11 C 3.202244 2.881960 3.996211 3.572716 1.332520 12 H 3.365851 2.767095 3.983913 3.135600 2.125527 13 H 3.900930 3.396292 4.821296 4.145905 2.127815 14 C 2.466538 1.341074 3.397326 2.120130 3.149882 15 H 3.459030 2.132878 4.290829 2.493323 3.879916 16 H 2.768005 2.138589 3.834215 3.102063 2.961604 6 7 8 9 10 6 H 0.000000 7 H 1.810482 0.000000 8 C 2.534146 2.530187 0.000000 9 H 2.244901 2.936185 1.083573 0.000000 10 H 2.736897 2.708882 1.079746 1.806846 0.000000 11 C 2.127817 2.125527 3.150323 2.961549 3.880571 12 H 3.099317 2.511287 3.710603 3.732118 4.481624 13 H 2.519790 3.099319 3.716561 3.219373 4.503330 14 C 3.716403 3.709812 2.932771 2.715259 4.006255 15 H 4.503097 4.480541 4.006245 3.740466 5.075126 16 H 3.219715 3.731960 2.715286 2.113554 3.740513 11 12 13 14 15 11 C 0.000000 12 H 1.082373 0.000000 13 H 1.081634 1.810489 0.000000 14 C 2.452422 2.529699 2.534296 0.000000 15 H 2.879534 2.707761 2.736926 1.079748 0.000000 16 H 2.440151 2.935910 2.244978 1.083575 1.806855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725740 3.4027884 2.2305087 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189176657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891739150237E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=5.29D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001338750 -0.000611088 0.000215599 2 6 -0.001340317 0.000618127 0.000217995 3 1 -0.000066294 0.000136173 -0.000140337 4 1 -0.000067483 -0.000135879 -0.000140039 5 6 0.013937762 0.000277128 -0.005293317 6 1 0.000765833 -0.000039092 -0.000321833 7 1 0.000681586 -0.000030225 -0.000202900 8 6 -0.011913782 -0.004400801 0.004977130 9 1 -0.000324711 -0.000425455 0.000009433 10 1 -0.001750416 -0.000435693 0.000754190 11 6 0.013942678 -0.000349888 -0.005295911 12 1 0.000681474 0.000026527 -0.000202751 13 1 0.000767036 0.000035054 -0.000322268 14 6 -0.011902731 0.004463218 0.004981126 15 1 -0.001748989 0.000444798 0.000754347 16 1 -0.000322898 0.000427096 0.000009535 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942678 RMS 0.004164712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442332 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35104 # 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 -1.241861 -0.728331 -0.273831 2 6 0 -1.238092 0.734318 -0.273923 3 1 0 -1.809674 -1.194947 -1.081688 4 1 0 -1.803320 1.203749 -1.081960 5 6 0 1.659197 -0.669746 -0.319435 6 1 0 2.033184 -1.265695 0.501910 7 1 0 1.336212 -1.258946 -1.167857 8 6 0 -0.519953 -1.470775 0.576907 9 1 0 -0.014068 -1.063420 1.443874 10 1 0 -0.429790 -2.543622 0.495683 11 6 0 1.662670 0.661856 -0.318961 12 1 0 1.342860 1.253334 -1.167004 13 1 0 2.039730 1.255259 0.502824 14 6 0 -0.512549 1.473139 0.576879 15 1 0 -0.416867 2.545503 0.495563 16 1 0 -0.008977 1.063282 1.444016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462655 0.000000 3 H 1.092142 2.168238 0.000000 4 H 2.168235 1.092141 2.398705 0.000000 5 C 2.902008 3.219899 3.590256 4.010044 0.000000 6 H 3.408292 3.911932 4.156964 4.829655 1.081494 7 H 2.779801 3.376279 3.147717 3.991104 1.082264 8 C 1.340197 2.470237 2.119056 3.398816 2.488729 9 H 2.137820 2.771448 3.101607 3.836837 2.462530 10 H 2.132344 3.462736 2.492209 4.291659 2.922276 11 C 3.220398 2.902017 4.010816 3.590112 1.331607 12 H 3.377209 2.779979 3.992472 3.147720 2.125248 13 H 3.912374 3.408641 4.830331 4.157311 2.127570 14 C 2.470238 1.340198 3.398832 2.119058 3.179908 15 H 3.462741 2.132348 4.291689 2.492214 3.913066 16 H 2.771441 2.137815 3.836833 3.101605 2.982608 6 7 8 9 10 6 H 0.000000 7 H 1.809403 0.000000 8 C 2.562458 2.556251 0.000000 9 H 2.262620 2.946629 1.083277 0.000000 10 H 2.774775 2.745273 1.079689 1.806347 0.000000 11 C 2.127572 2.125248 3.180336 2.982552 3.913710 12 H 3.099570 2.512289 3.732568 3.745035 4.508181 13 H 2.520962 3.099570 3.740150 3.237272 4.531013 14 C 3.739999 3.731797 2.943923 2.726591 4.018434 15 H 4.530786 4.507115 4.018424 3.753114 5.089141 16 H 3.237610 3.744884 2.726613 2.126708 3.753156 11 12 13 14 15 11 C 0.000000 12 H 1.082267 0.000000 13 H 1.081495 1.809408 0.000000 14 C 2.488431 2.555774 2.562633 0.000000 15 H 2.921652 2.744170 2.774825 1.079690 0.000000 16 H 2.462445 2.946354 2.262719 1.083279 1.806354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486549 3.3475961 2.2037596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2809683983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869635227801E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001349234 -0.000443008 0.000241938 2 6 -0.001350905 0.000449981 0.000244128 3 1 -0.000075389 0.000119514 -0.000112002 4 1 -0.000076430 -0.000119159 -0.000111714 5 6 0.012598969 0.000182659 -0.004729576 6 1 0.000770123 -0.000030750 -0.000312088 7 1 0.000674526 -0.000022914 -0.000207301 8 6 -0.010657621 -0.003750660 0.004392565 9 1 -0.000351563 -0.000404058 0.000052019 10 1 -0.001617053 -0.000363541 0.000672521 11 6 0.012602697 -0.000248147 -0.004731427 12 1 0.000674437 0.000019322 -0.000207164 13 1 0.000771103 0.000026713 -0.000312419 14 6 -0.010647860 0.003806231 0.004395724 15 1 -0.001615969 0.000371955 0.000672653 16 1 -0.000349831 0.000405861 0.000052142 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602697 RMS 0.003736462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326935 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61235 # 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 -1.243921 -0.728911 -0.273461 2 6 0 -1.240154 0.734908 -0.273550 3 1 0 -1.811104 -1.192962 -1.083606 4 1 0 -1.804768 1.201771 -1.083872 5 6 0 1.677343 -0.669431 -0.326195 6 1 0 2.046758 -1.266219 0.496448 7 1 0 1.347989 -1.259394 -1.171518 8 6 0 -0.535214 -1.475985 0.583161 9 1 0 -0.020272 -1.070253 1.445186 10 1 0 -0.457442 -2.550144 0.506984 11 6 0 1.680820 0.661447 -0.325723 12 1 0 1.354635 1.253720 -1.170662 13 1 0 2.053320 1.255712 0.497356 14 6 0 -0.527797 1.478429 0.583138 15 1 0 -0.444500 2.552168 0.506866 16 1 0 -0.015151 1.070148 1.445330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463824 0.000000 3 H 1.092417 2.167685 0.000000 4 H 2.167683 1.092416 2.394741 0.000000 5 C 2.922345 3.238322 3.607911 4.024993 0.000000 6 H 3.421991 3.924436 4.169536 4.839694 1.081372 7 H 2.793907 3.388521 3.161014 4.000611 1.082174 8 C 1.339473 2.473649 2.118044 3.400168 2.524454 9 H 2.137190 2.775027 3.101117 3.839617 2.486030 10 H 2.131791 3.466041 2.490847 4.292200 2.964554 11 C 3.238818 2.922364 4.025762 3.607778 1.330883 12 H 3.389438 2.794084 4.001967 3.161022 2.125035 13 H 3.924880 3.422353 4.840373 4.169896 2.127385 14 C 2.473650 1.339473 3.400182 2.118046 3.209802 15 H 3.466044 2.131794 4.292226 2.490853 3.946505 16 H 2.775019 2.137186 3.839613 3.101115 3.004824 6 7 8 9 10 6 H 0.000000 7 H 1.808434 0.000000 8 C 2.591929 2.583073 0.000000 9 H 2.282787 2.958893 1.082991 0.000000 10 H 2.814177 2.782622 1.079662 1.805940 0.000000 11 C 2.127387 2.125036 3.210217 3.004767 3.947137 12 H 3.099740 2.513123 3.754826 3.759506 4.535141 13 H 2.521940 3.099740 3.764311 3.257035 4.559447 14 C 3.764165 3.754072 2.954423 2.737972 4.029907 15 H 4.559227 4.534092 4.029896 3.765946 5.102329 16 H 3.257369 3.759362 2.737990 2.140407 3.765983 11 12 13 14 15 11 C 0.000000 12 H 1.082177 0.000000 13 H 1.081372 1.808439 0.000000 14 C 2.524178 2.582607 2.592127 0.000000 15 H 2.963953 2.781538 2.814248 1.079663 0.000000 16 H 2.485957 2.958619 2.282906 1.082993 1.805945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261271 3.2927311 2.1772153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9430728855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849768133558E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-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=1.59D-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 -0.001357619 -0.000320553 0.000266590 2 6 -0.001359262 0.000327459 0.000268525 3 1 -0.000078340 0.000103760 -0.000090695 4 1 -0.000079251 -0.000103383 -0.000090427 5 6 0.011322279 0.000118338 -0.004194737 6 1 0.000752904 -0.000023625 -0.000295151 7 1 0.000648097 -0.000017096 -0.000202560 8 6 -0.009468662 -0.003151476 0.003845105 9 1 -0.000363878 -0.000370826 0.000081710 10 1 -0.001460619 -0.000294850 0.000587958 11 6 0.011325020 -0.000176966 -0.004196003 12 1 0.000648015 0.000013690 -0.000202433 13 1 0.000753680 0.000019696 -0.000295391 14 6 -0.009460237 0.003200685 0.003847621 15 1 -0.001459840 0.000302429 0.000588084 16 1 -0.000362285 0.000372715 0.000081805 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325020 RMS 0.003331132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87365 # 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 -1.246250 -0.729371 -0.273014 2 6 0 -1.242486 0.735380 -0.273100 3 1 0 -1.812721 -1.191041 -1.085378 4 1 0 -1.806402 1.199859 -1.085640 5 6 0 1.695578 -0.669187 -0.332893 6 1 0 2.061471 -1.266656 0.490690 7 1 0 1.360540 -1.259774 -1.175444 8 6 0 -0.550356 -1.480853 0.589288 9 1 0 -0.027408 -1.077186 1.447110 10 1 0 -0.485152 -2.556177 0.517964 11 6 0 1.699059 0.661110 -0.332423 12 1 0 1.367185 1.254035 -1.174586 13 1 0 2.068047 1.256072 0.491594 14 6 0 -0.542926 1.483375 0.589268 15 1 0 -0.472193 2.558345 0.517848 16 1 0 -0.022258 1.077118 1.447256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464756 0.000000 3 H 1.092686 2.167040 0.000000 4 H 2.167039 1.092686 2.390908 0.000000 5 C 2.943053 3.257085 3.625842 4.040275 0.000000 6 H 3.436995 3.937976 4.183189 4.850665 1.081266 7 H 2.809103 3.401560 3.175283 4.010907 1.082098 8 C 1.338865 2.476781 2.117088 3.401360 2.559969 9 H 2.136675 2.778657 3.100613 3.842470 2.510688 10 H 2.131229 3.468960 2.489325 4.292441 3.006705 11 C 3.257578 2.943080 4.041040 3.625719 1.330302 12 H 3.402466 2.809281 4.012251 3.175295 2.124870 13 H 3.938422 3.437368 4.851346 4.183560 2.127236 14 C 2.476781 1.338865 3.401371 2.117090 3.239569 15 H 3.468963 2.131232 4.292464 2.489331 3.979944 16 H 2.778649 2.136672 3.842465 3.100612 3.028113 6 7 8 9 10 6 H 0.000000 7 H 1.807582 0.000000 8 C 2.622450 2.610495 0.000000 9 H 2.305223 2.972799 1.082719 0.000000 10 H 2.854627 2.820439 1.079658 1.805618 0.000000 11 C 2.127237 2.124870 3.239973 3.028052 3.980562 12 H 3.099848 2.513817 3.777277 3.775284 4.562192 13 H 2.522737 3.099848 3.788975 3.278420 4.588329 14 C 3.788835 3.776541 2.964237 2.749204 4.040595 15 H 4.588117 4.561159 4.040585 3.778683 5.114538 16 H 3.278753 3.775148 2.749219 2.154310 3.778715 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081266 1.807586 0.000000 14 C 2.559713 2.610039 2.622667 0.000000 15 H 3.006126 2.819373 2.854719 1.079659 0.000000 16 H 2.510627 2.972525 2.305360 1.082720 1.805623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050461 3.2381956 2.1508799 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061404140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000373 0.000001 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832044623339E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-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 -0.001365428 -0.000231906 0.000286208 2 6 -0.001366960 0.000238791 0.000287895 3 1 -0.000077181 0.000088828 -0.000074741 4 1 -0.000077967 -0.000088452 -0.000074497 5 6 0.010122645 0.000074345 -0.003694936 6 1 0.000720981 -0.000017721 -0.000273970 7 1 0.000609288 -0.000012566 -0.000191596 8 6 -0.008356245 -0.002606743 0.003340655 9 1 -0.000366207 -0.000329843 0.000101919 10 1 -0.001292422 -0.000232556 0.000504841 11 6 0.010124599 -0.000126587 -0.003695743 12 1 0.000609207 0.000009396 -0.000191478 13 1 0.000721578 0.000013972 -0.000274136 14 6 -0.008349201 0.002650041 0.003342627 15 1 -0.001291905 0.000239247 0.000504959 16 1 -0.000364780 0.000331755 0.000101993 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124599 RMS 0.002952813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372761 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13496 # 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 -1.248898 -0.729736 -0.272484 2 6 0 -1.245136 0.735759 -0.272567 3 1 0 -1.814488 -1.189201 -1.087060 4 1 0 -1.808185 1.198027 -1.087316 5 6 0 1.713939 -0.668999 -0.339530 6 1 0 2.077238 -1.267014 0.484685 7 1 0 1.373747 -1.260098 -1.179569 8 6 0 -0.565383 -1.485356 0.595288 9 1 0 -0.035470 -1.084050 1.449614 10 1 0 -0.512561 -2.561665 0.528522 11 6 0 1.717423 0.660827 -0.339062 12 1 0 1.380390 1.254290 -1.178709 13 1 0 2.083826 1.256347 0.485585 14 6 0 -0.557940 1.487956 0.595271 15 1 0 -0.499588 2.563974 0.528408 16 1 0 -0.030289 1.084024 1.449761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465500 0.000000 3 H 1.092947 2.166340 0.000000 4 H 2.166339 1.092946 2.387236 0.000000 5 C 2.964217 3.276271 3.644065 4.055900 0.000000 6 H 3.453281 3.952556 4.197853 4.862523 1.081175 7 H 2.825306 3.415354 3.190365 4.021888 1.082032 8 C 1.338351 2.479634 2.116191 3.402390 2.595310 9 H 2.136251 2.782248 3.100109 3.845310 2.536480 10 H 2.130672 3.471515 2.487725 4.292418 3.048443 11 C 3.276760 2.964252 4.056661 3.643951 1.329830 12 H 3.416249 2.825483 4.023219 3.190381 2.124739 13 H 3.953004 3.453664 4.863205 4.198234 2.127108 14 C 2.479634 1.338351 3.402399 2.116193 3.269211 15 H 3.471516 2.130675 4.292438 2.487731 4.013120 16 H 2.782241 2.136248 3.845306 3.100108 3.052373 6 7 8 9 10 6 H 0.000000 7 H 1.806845 0.000000 8 C 2.653931 2.638387 0.000000 9 H 2.329828 2.988225 1.082463 0.000000 10 H 2.895704 2.858289 1.079671 1.805373 0.000000 11 C 2.127109 2.124739 3.269604 3.052308 4.013724 12 H 3.099911 2.514396 3.799836 3.792173 4.589054 13 H 2.523370 3.099910 3.814089 3.301246 4.617390 14 C 3.813955 3.799115 2.973321 2.760090 4.050426 15 H 4.617187 4.588038 4.050417 3.791057 5.125656 16 H 3.301579 3.792044 2.760102 2.168081 3.791084 11 12 13 14 15 11 C 0.000000 12 H 1.082034 0.000000 13 H 1.081174 1.806848 0.000000 14 C 2.595072 2.637940 2.654167 0.000000 15 H 3.047886 2.857243 2.895816 1.079672 0.000000 16 H 2.536430 2.987952 2.329981 1.082464 1.805377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854661 3.1839740 2.1247523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708134178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000335 0.000001 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816342076872E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001371759 -0.000167877 0.000298809 2 6 -0.001373144 0.000174760 0.000300251 3 1 -0.000073569 0.000074685 -0.000062657 4 1 -0.000074240 -0.000074327 -0.000062439 5 6 0.009007072 0.000044276 -0.003232984 6 1 0.000679344 -0.000012978 -0.000250604 7 1 0.000563187 -0.000009101 -0.000176641 8 6 -0.007324783 -0.002116696 0.002881410 9 1 -0.000361283 -0.000284453 0.000114963 10 1 -0.001121645 -0.000178331 0.000426251 11 6 0.009008413 -0.000090629 -0.003233440 12 1 0.000563106 0.000006194 -0.000176530 13 1 0.000679791 0.000009454 -0.000250712 14 6 -0.007319100 0.002154556 0.002882948 15 1 -0.001121342 0.000184124 0.000426362 16 1 -0.000360045 0.000286344 0.000115015 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008413 RMS 0.002603404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441205 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39627 # 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 -1.251919 -0.730025 -0.271867 2 6 0 -1.248160 0.736063 -0.271947 3 1 0 -1.816386 -1.187461 -1.088693 4 1 0 -1.810099 1.196297 -1.088944 5 6 0 1.732459 -0.668854 -0.346105 6 1 0 2.093996 -1.267300 0.478471 7 1 0 1.387516 -1.260376 -1.183834 8 6 0 -0.580289 -1.489465 0.601159 9 1 0 -0.044463 -1.090679 1.452674 10 1 0 -0.539337 -2.566567 0.538578 11 6 0 1.735945 0.660586 -0.345638 12 1 0 1.394157 1.254497 -1.182971 13 1 0 2.100593 1.256547 0.479369 14 6 0 -0.572835 1.492143 0.601145 15 1 0 -0.526353 2.569015 0.538466 16 1 0 -0.039254 1.090700 1.452822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466093 0.000000 3 H 1.093194 2.165617 0.000000 4 H 2.165616 1.093194 2.383766 0.000000 5 C 2.985928 3.295964 3.662607 4.071892 0.000000 6 H 3.470852 3.968198 4.213485 4.875249 1.081098 7 H 2.842459 3.429883 3.206143 4.033483 1.081977 8 C 1.337913 2.482205 2.115358 3.403263 2.630497 9 H 2.135898 2.785711 3.099616 3.848057 2.563395 10 H 2.130136 3.473722 2.486120 4.292180 3.089505 11 C 3.296448 2.985969 4.072648 3.662501 1.329444 12 H 3.430766 2.842636 4.034803 3.206163 2.124634 13 H 3.968647 3.471243 4.875932 4.213875 2.126992 14 C 2.482204 1.337913 3.403271 2.115360 3.298723 15 H 3.473723 2.130138 4.292196 2.486126 4.045800 16 H 2.785704 2.135896 3.848053 3.099615 3.077521 6 7 8 9 10 6 H 0.000000 7 H 1.806217 0.000000 8 C 2.686300 2.666634 0.000000 9 H 2.356539 3.005085 1.082228 0.000000 10 H 2.937031 2.895791 1.079695 1.805192 0.000000 11 C 2.126993 2.124634 3.299103 3.077451 4.046389 12 H 3.099939 2.514882 3.822419 3.810000 4.615481 13 H 2.523855 3.099939 3.839602 3.325366 4.646390 14 C 3.839474 3.821713 2.981618 2.770423 4.059331 15 H 4.646197 4.614483 4.059323 3.802808 5.135599 16 H 3.325700 3.809880 2.770433 2.181385 3.802831 11 12 13 14 15 11 C 0.000000 12 H 1.081978 0.000000 13 H 1.081098 1.806219 0.000000 14 C 2.630276 2.666196 2.686551 0.000000 15 H 3.088970 2.894765 2.937161 1.079696 0.000000 16 H 2.563354 3.004812 2.356706 1.082228 1.805195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674478 3.1300484 2.0988325 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376120599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802519037106E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=6.33D-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=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.37D-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 -0.001374234 -0.000121581 0.000303337 2 6 -0.001375466 0.000128460 0.000304549 3 1 -0.000068853 0.000061383 -0.000053178 4 1 -0.000069418 -0.000061050 -0.000052986 5 6 0.007977924 0.000023878 -0.002809789 6 1 0.000631658 -0.000009279 -0.000226471 7 1 0.000513444 -0.000006481 -0.000159380 8 6 -0.006376156 -0.001680624 0.002467568 9 1 -0.000350614 -0.000237431 0.000122245 10 1 -0.000955611 -0.000132807 0.000354377 11 6 0.007978807 -0.000064837 -0.002809984 12 1 0.000513363 0.000003846 -0.000159275 13 1 0.000631982 0.000006008 -0.000226534 14 6 -0.006371772 0.001713519 0.002468762 15 1 -0.000955473 0.000137729 0.000354481 16 1 -0.000349580 0.000239267 0.000122279 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978807 RMS 0.002283566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496592 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65758 # 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 -1.255371 -0.730252 -0.271163 2 6 0 -1.251616 0.736307 -0.271240 3 1 0 -1.818413 -1.185850 -1.090305 4 1 0 -1.812141 1.194695 -1.090551 5 6 0 1.751167 -0.668743 -0.352613 6 1 0 2.111694 -1.267524 0.472080 7 1 0 1.401770 -1.260617 -1.188184 8 6 0 -0.595058 -1.493147 0.606898 9 1 0 -0.054393 -1.096903 1.456266 10 1 0 -0.565181 -2.570856 0.548076 11 6 0 1.754654 0.660379 -0.352146 12 1 0 1.408408 1.254666 -1.187317 13 1 0 2.118299 1.256678 0.472976 14 6 0 -0.587595 1.495901 0.606887 15 1 0 -0.552190 2.573437 0.547968 16 1 0 -0.049156 1.096976 1.456415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466564 0.000000 3 H 1.093425 2.164905 0.000000 4 H 2.164904 1.093425 2.380553 0.000000 5 C 3.008270 3.316246 3.681506 4.088290 0.000000 6 H 3.489727 3.984935 4.230065 4.888845 1.081035 7 H 2.860527 3.445134 3.222537 4.045653 1.081930 8 C 1.337540 2.484484 2.114598 3.403986 2.665535 9 H 2.135601 2.788957 3.099145 3.850633 2.591411 10 H 2.129633 3.475600 2.484577 4.291780 3.129656 11 C 3.316725 3.008317 4.089040 3.681407 1.329127 12 H 3.446006 2.860703 4.046962 3.222560 2.124550 13 H 3.985384 3.490124 4.889528 4.230462 2.126883 14 C 2.484483 1.337540 3.403992 2.114599 3.328082 15 H 3.475601 2.129635 4.291794 2.484582 4.077773 16 H 2.788950 2.135599 3.850629 3.099144 3.103467 6 7 8 9 10 6 H 0.000000 7 H 1.805690 0.000000 8 C 2.719483 2.695128 0.000000 9 H 2.385301 3.023297 1.082014 0.000000 10 H 2.978273 2.932614 1.079726 1.805063 0.000000 11 C 2.126884 2.124550 3.328452 3.103392 4.078347 12 H 3.099943 2.515292 3.844940 3.828602 4.641257 13 H 2.524211 3.099942 3.865460 3.350640 4.675117 14 C 3.865339 3.844248 2.989058 2.779997 4.067244 15 H 4.674935 4.640275 4.067237 3.813686 5.144309 16 H 3.350976 3.828490 2.780005 2.193885 3.813706 11 12 13 14 15 11 C 0.000000 12 H 1.081931 0.000000 13 H 1.081035 1.805692 0.000000 14 C 2.665328 2.694697 2.719747 0.000000 15 H 3.129141 2.931607 2.978421 1.079726 0.000000 16 H 2.591378 3.023025 2.385480 1.082015 1.805065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510600 3.0764107 2.0731256 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070321839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790422674825E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.22D-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 -0.001369768 -0.000087956 0.000299525 2 6 -0.001370855 0.000094806 0.000300530 3 1 -0.000064101 0.000049053 -0.000045272 4 1 -0.000064568 -0.000048744 -0.000045107 5 6 0.007034894 0.000010252 -0.002425182 6 1 0.000580676 -0.000006469 -0.000202551 7 1 0.000462666 -0.000004509 -0.000141076 8 6 -0.005510939 -0.001297858 0.002098170 9 1 -0.000335026 -0.000191125 0.000124573 10 1 -0.000799982 -0.000095844 0.000290676 11 6 0.007035438 -0.000046300 -0.002425189 12 1 0.000462589 0.000002146 -0.000140978 13 1 0.000580902 0.000003466 -0.000202579 14 6 -0.005507759 0.001326250 0.002099094 15 1 -0.000799967 0.000099952 0.000290772 16 1 -0.000334200 0.000192881 0.000124592 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035438 RMS 0.001993223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520991 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91888 # 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 -1.259310 -0.730429 -0.270375 2 6 0 -1.255558 0.736504 -0.270450 3 1 0 -1.820592 -1.184396 -1.091906 4 1 0 -1.814334 1.193252 -1.092147 5 6 0 1.770083 -0.668660 -0.359045 6 1 0 2.130286 -1.267693 0.465540 7 1 0 1.416441 -1.260829 -1.192566 8 6 0 -0.609667 -1.496365 0.612498 9 1 0 -0.065236 -1.102559 1.460352 10 1 0 -0.589839 -2.574515 0.556990 11 6 0 1.773571 0.660200 -0.358577 12 1 0 1.423077 1.254803 -1.191696 13 1 0 2.136898 1.256752 0.466436 14 6 0 -0.602197 1.499194 0.612490 15 1 0 -0.576845 2.577223 0.556885 16 1 0 -0.059975 1.102688 1.460501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466938 0.000000 3 H 1.093634 2.164235 0.000000 4 H 2.164234 1.093634 2.377656 0.000000 5 C 3.031320 3.337190 3.700814 4.105143 0.000000 6 H 3.509927 4.002803 4.247590 4.903333 1.080985 7 H 2.879480 3.461101 3.239500 4.058388 1.081890 8 C 1.337221 2.486458 2.113920 3.404567 2.700408 9 H 2.135348 2.791898 3.098708 3.852965 2.620471 10 H 2.129173 3.477166 2.483151 4.291282 3.168697 11 C 3.337664 3.031372 4.105888 3.700721 1.328864 12 H 3.461962 2.879656 4.059685 3.239527 2.124484 13 H 4.003250 3.510330 4.904015 4.247993 2.126777 14 C 2.486457 1.337221 3.404572 2.113921 3.357258 15 H 3.477166 2.129174 4.291294 2.483156 4.108863 16 H 2.791892 2.135346 3.852962 3.098708 3.130101 6 7 8 9 10 6 H 0.000000 7 H 1.805253 0.000000 8 C 2.753404 2.723757 0.000000 9 H 2.416038 3.042761 1.081824 0.000000 10 H 3.019144 2.968481 1.079760 1.804972 0.000000 11 C 2.126778 2.124484 3.357616 3.130021 4.109422 12 H 3.099930 2.515641 3.867311 3.847803 4.666199 13 H 2.524454 3.099929 3.891607 3.376923 4.703392 14 C 3.891494 3.866634 2.995568 2.788604 4.074106 15 H 4.703220 4.665234 4.074100 3.823453 5.151754 16 H 3.377262 3.847699 2.788611 2.205253 3.823468 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080984 1.805255 0.000000 14 C 2.700214 2.723334 2.753679 0.000000 15 H 3.168202 2.967493 3.019308 1.079760 0.000000 16 H 2.620446 3.042488 2.416227 1.081825 1.804974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363746 3.0230716 2.0476435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2795999726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779894537391E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-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 -0.001355257 -0.000063361 0.000287917 2 6 -0.001356211 0.000070139 0.000288733 3 1 -0.000060090 0.000037878 -0.000038169 4 1 -0.000060467 -0.000037590 -0.000038029 5 6 0.006176157 0.000001373 -0.002078385 6 1 0.000528523 -0.000004385 -0.000179532 7 1 0.000412694 -0.000003022 -0.000122660 8 6 -0.004728922 -0.000968008 0.001771459 9 1 -0.000315083 -0.000147542 0.000122463 10 1 -0.000658874 -0.000066743 0.000235917 11 6 0.006176457 -0.000032969 -0.002078261 12 1 0.000412620 0.000000921 -0.000122568 13 1 0.000528675 0.000001653 -0.000179537 14 6 -0.004726822 0.000992346 0.001772174 15 1 -0.000658940 0.000070119 0.000236000 16 1 -0.000314458 0.000149191 0.000122476 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176457 RMS 0.001731804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508299 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18017 # 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 -1.263787 -0.730566 -0.269512 2 6 0 -1.260038 0.736662 -0.269584 3 1 0 -1.822976 -1.183129 -1.093486 4 1 0 -1.816731 1.191996 -1.093721 5 6 0 1.789219 -0.668599 -0.365385 6 1 0 2.149732 -1.267818 0.458879 7 1 0 1.431466 -1.261017 -1.196929 8 6 0 -0.624085 -1.499085 0.617951 9 1 0 -0.076935 -1.107497 1.464870 10 1 0 -0.613118 -2.577539 0.565325 11 6 0 1.792708 0.660041 -0.364917 12 1 0 1.438099 1.254915 -1.196056 13 1 0 2.156348 1.256776 0.459775 14 6 0 -0.616610 1.501988 0.617945 15 1 0 -0.600122 2.580367 0.565222 16 1 0 -0.071653 1.107688 1.465020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467233 0.000000 3 H 1.093819 2.163634 0.000000 4 H 2.163634 1.093818 2.375134 0.000000 5 C 3.055140 3.358856 3.720595 4.122520 0.000000 6 H 3.531474 4.021832 4.266077 4.918748 1.080946 7 H 2.899288 3.477770 3.257017 4.071696 1.081856 8 C 1.336948 2.488116 2.113334 3.405017 2.735086 9 H 2.135129 2.794457 3.098317 3.854990 2.650471 10 H 2.128763 3.478435 2.481892 4.290747 3.206478 11 C 3.359323 3.055195 4.123259 3.720508 1.328645 12 H 3.478621 2.899462 4.072983 3.257046 2.124431 13 H 4.022277 3.531880 4.919428 4.266486 2.126674 14 C 2.488114 1.336948 3.405021 2.113335 3.386207 15 H 3.478435 2.128765 4.290756 2.481895 4.138933 16 H 2.794452 2.135128 3.854987 3.098316 3.157281 6 7 8 9 10 6 H 0.000000 7 H 1.804897 0.000000 8 C 2.787983 2.752410 0.000000 9 H 2.448625 3.063335 1.081660 0.000000 10 H 3.059418 3.003181 1.079793 1.804910 0.000000 11 C 2.126675 2.124431 3.386554 3.157194 4.139478 12 H 3.099905 2.515941 3.889439 3.867408 4.690166 13 H 2.524602 3.099904 3.917984 3.404050 4.731073 14 C 3.917879 3.888776 3.001082 2.796058 4.079868 15 H 4.730913 4.689218 4.079863 3.831897 5.157923 16 H 3.404393 3.867312 2.796063 2.215191 3.831910 11 12 13 14 15 11 C 0.000000 12 H 1.081857 0.000000 13 H 1.080945 1.804899 0.000000 14 C 2.734905 2.751994 2.788269 0.000000 15 H 3.206002 3.002211 3.059599 1.079793 0.000000 16 H 2.650452 3.063062 2.448823 1.081660 1.804911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234568 2.9700667 2.0224038 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9558837308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770775386979E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.001328222 -0.000045231 0.000269866 2 6 -0.001329048 0.000051876 0.000270526 3 1 -0.000057275 0.000028053 -0.000031386 4 1 -0.000057576 -0.000027781 -0.000031273 5 6 0.005399019 -0.000004214 -0.001768219 6 1 0.000476875 -0.000002863 -0.000157913 7 1 0.000364780 -0.000001887 -0.000104796 8 6 -0.004029173 -0.000690712 0.001485001 9 1 -0.000291375 -0.000108340 0.000116413 10 1 -0.000534893 -0.000044474 0.000190179 11 6 0.005399152 -0.000023374 -0.001768010 12 1 0.000364712 0.000000036 -0.000104712 13 1 0.000476970 0.000000400 -0.000157900 14 6 -0.004027997 0.000711437 0.001485553 15 1 -0.000535013 0.000047206 0.000190254 16 1 -0.000290934 0.000109866 0.000116418 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399152 RMS 0.001498341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463752 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44147 # 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 -1.268842 -0.730669 -0.268581 2 6 0 -1.265096 0.736790 -0.268651 3 1 0 -1.825643 -1.182073 -1.095011 4 1 0 -1.819410 1.190953 -1.095242 5 6 0 1.808577 -0.668557 -0.371616 6 1 0 2.169991 -1.267906 0.452122 7 1 0 1.446777 -1.261186 -1.201220 8 6 0 -0.638277 -1.501283 0.623242 9 1 0 -0.089380 -1.111597 1.469730 10 1 0 -0.634897 -2.579938 0.573113 11 6 0 1.812066 0.659900 -0.371147 12 1 0 1.453407 1.255006 -1.200342 13 1 0 2.176610 1.256759 0.453018 14 6 0 -0.630799 1.504259 0.623238 15 1 0 -0.621903 2.582879 0.573013 16 1 0 -0.084081 1.111853 1.469880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467464 0.000000 3 H 1.093974 2.163128 0.000000 4 H 2.163127 1.093974 2.373034 0.000000 5 C 3.079770 3.381283 3.740930 4.140495 0.000000 6 H 3.554379 4.042047 4.285566 4.935143 1.080917 7 H 2.919906 3.495118 3.275098 4.085607 1.081828 8 C 1.336715 2.489447 2.112848 3.405348 2.769525 9 H 2.134938 2.796571 3.097979 3.856658 2.681246 10 H 2.128411 3.479426 2.480834 4.290232 3.242909 11 C 3.381744 3.079829 4.141228 3.740848 1.328462 12 H 3.495958 2.920078 4.086883 3.275130 2.124389 13 H 4.042489 3.554788 4.935821 4.285979 2.126573 14 C 2.489446 1.336715 3.405351 2.112849 3.414882 15 H 3.479426 2.128412 4.290240 2.480837 4.167900 16 H 2.796567 2.134937 3.856656 3.097978 3.184827 6 7 8 9 10 6 H 0.000000 7 H 1.804612 0.000000 8 C 2.823140 2.780964 0.000000 9 H 2.482884 3.084822 1.081520 0.000000 10 H 3.098946 3.036566 1.079825 1.804865 0.000000 11 C 2.126574 2.124389 3.415216 3.184733 4.168430 12 H 3.099873 2.516201 3.911231 3.887195 4.713062 13 H 2.524674 3.099872 3.944536 3.431840 4.758071 14 C 3.944439 3.910582 3.005551 2.802211 4.084507 15 H 4.757923 4.712130 4.084503 3.838858 5.162833 16 H 3.432189 3.887108 2.802214 2.223455 3.838868 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804613 0.000000 14 C 2.769355 2.780555 2.823434 0.000000 15 H 3.242451 3.035613 3.099140 1.079825 0.000000 16 H 2.681234 3.084550 2.483089 1.081520 1.804866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123510 2.9174578 1.9974266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6364630013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762909487631E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001287302 -0.000031771 0.000247453 2 6 -0.001288017 0.000038213 0.000247976 3 1 -0.000055797 0.000019745 -0.000024724 4 1 -0.000056029 -0.000019481 -0.000024633 5 6 0.004700213 -0.000007561 -0.001493203 6 1 0.000427057 -0.000001757 -0.000138048 7 1 0.000319719 -0.000001000 -0.000087915 8 6 -0.003409851 -0.000465148 0.001235759 9 1 -0.000264685 -0.000074779 0.000107062 10 1 -0.000429164 -0.000027881 0.000152881 11 6 0.004700239 -0.000016433 -0.001492947 12 1 0.000319655 -0.000000618 -0.000087839 13 1 0.000427111 -0.000000446 -0.000138021 14 6 -0.003409429 0.000482684 0.001236189 15 1 -0.000429315 0.000030069 0.000152944 16 1 -0.000264404 0.000076165 0.000107067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700239 RMS 0.001291499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400704 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70276 # 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 -1.274502 -0.730744 -0.267593 2 6 0 -1.270759 0.736894 -0.267661 3 1 0 -1.828698 -1.181243 -1.096430 4 1 0 -1.822475 1.190136 -1.096657 5 6 0 1.828149 -0.668530 -0.377715 6 1 0 2.191030 -1.267965 0.445289 7 1 0 1.462299 -1.261338 -1.205383 8 6 0 -0.652207 -1.502953 0.628354 9 1 0 -0.102414 -1.114785 1.474810 10 1 0 -0.655138 -2.581737 0.580406 11 6 0 1.831637 0.659774 -0.377245 12 1 0 1.468926 1.255080 -1.204501 13 1 0 2.197652 1.256710 0.446187 14 6 0 -0.644728 1.506001 0.628351 15 1 0 -0.642149 2.584781 0.580310 16 1 0 -0.097104 1.115109 1.474960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467643 0.000000 3 H 1.094099 2.162731 0.000000 4 H 2.162730 1.094099 2.371387 0.000000 5 C 3.105227 3.404491 3.761908 4.159155 0.000000 6 H 3.578648 4.063465 4.306116 4.952583 1.080898 7 H 2.941268 3.513099 3.293774 4.100158 1.081805 8 C 1.336517 2.490455 2.112465 3.405572 2.803676 9 H 2.134770 2.798205 3.097700 3.857941 2.712575 10 H 2.128118 3.480161 2.480002 4.289783 3.277967 11 C 3.404946 3.105289 4.159882 3.761831 1.328309 12 H 3.513928 2.941439 4.101423 3.293808 2.124357 13 H 4.063903 3.579059 4.953259 4.306532 2.126475 14 C 2.490454 1.336517 3.405574 2.112466 3.443236 15 H 3.480161 2.128119 4.289789 2.480004 4.195738 16 H 2.798201 2.134769 3.857939 3.097700 3.212534 6 7 8 9 10 6 H 0.000000 7 H 1.804386 0.000000 8 C 2.858799 2.809289 0.000000 9 H 2.518584 3.106966 1.081404 0.000000 10 H 3.137662 3.068556 1.079852 1.804829 0.000000 11 C 2.126476 2.124357 3.443559 3.212432 4.196252 12 H 3.099838 2.516427 3.932596 3.906927 4.734840 13 H 2.524684 3.099837 3.971224 3.460109 4.784359 14 C 3.971136 3.931960 3.008964 2.806976 4.088032 15 H 4.784223 4.733924 4.088029 3.844247 5.166534 16 H 3.460466 3.906850 2.806979 2.229900 3.844255 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804387 0.000000 14 C 2.803517 2.808886 2.859100 0.000000 15 H 3.277526 3.067620 3.137870 1.079852 0.000000 16 H 2.712570 3.106695 2.518795 1.081404 1.804829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030639 2.8653301 1.9727285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3218613853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756148346283E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-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=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001232607 -0.000021745 0.000223170 2 6 -0.001233220 0.000027915 0.000223573 3 1 -0.000055496 0.000013044 -0.000018219 4 1 -0.000055669 -0.000012781 -0.000018149 5 6 0.004075971 -0.000009442 -0.001251544 6 1 0.000380081 -0.000000940 -0.000120173 7 1 0.000277944 -0.000000277 -0.000072251 8 6 -0.002867904 -0.000289438 0.001020208 9 1 -0.000236022 -0.000047618 0.000095271 10 1 -0.000341454 -0.000015875 0.000122911 11 6 0.004075928 -0.000011348 -0.001251263 12 1 0.000277887 -0.000001129 -0.000072179 13 1 0.000380107 -0.000001020 -0.000120142 14 6 -0.002868058 0.000304186 0.001020546 15 1 -0.000341619 0.000017616 0.000122962 16 1 -0.000235869 0.000048853 0.000095279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075971 RMS 0.001109594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334825 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96405 # 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 -1.280778 -0.730798 -0.266552 2 6 0 -1.277038 0.736980 -0.266618 3 1 0 -1.832264 -1.180637 -1.097677 4 1 0 -1.826050 1.189548 -1.097899 5 6 0 1.847920 -0.668516 -0.383658 6 1 0 2.212830 -1.268003 0.438396 7 1 0 1.477946 -1.261477 -1.209356 8 6 0 -0.665843 -1.504115 0.633261 9 1 0 -0.115840 -1.117050 1.479968 10 1 0 -0.673880 -2.582980 0.587258 11 6 0 1.851407 0.659658 -0.383186 12 1 0 1.484570 1.255140 -1.208470 13 1 0 2.219453 1.256635 0.439295 14 6 0 -0.658366 1.507233 0.633260 15 1 0 -0.660899 2.586121 0.587164 16 1 0 -0.110523 1.117445 1.480118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467783 0.000000 3 H 1.094194 2.162450 0.000000 4 H 2.162450 1.094193 2.370193 0.000000 5 C 3.131508 3.428481 3.783628 4.178587 0.000000 6 H 3.604280 4.086096 4.327809 4.971147 1.080887 7 H 2.963285 3.531646 3.313080 4.115378 1.081786 8 C 1.336349 2.491154 2.112184 3.405703 2.837491 9 H 2.134620 2.799352 3.097484 3.858835 2.744200 10 H 2.127885 3.480666 2.479399 4.289431 3.311696 11 C 3.428929 3.131571 4.179308 3.783555 1.328179 12 H 3.532465 2.963453 4.116634 3.313115 2.124333 13 H 4.086530 3.604692 4.971819 4.328228 2.126381 14 C 2.491153 1.336349 3.405705 2.112185 3.471235 15 H 3.480666 2.127885 4.289435 2.479402 4.222479 16 H 2.799349 2.134619 3.858834 3.097484 3.240188 6 7 8 9 10 6 H 0.000000 7 H 1.804212 0.000000 8 C 2.894905 2.837242 0.000000 9 H 2.555457 3.129453 1.081311 0.000000 10 H 3.175597 3.099121 1.079875 1.804796 0.000000 11 C 2.126382 2.124333 3.471546 3.240077 4.222978 12 H 3.099803 2.516626 3.953446 3.926359 4.755493 13 H 2.524648 3.099802 3.998036 3.488692 4.809981 14 C 3.997958 3.952824 3.011357 2.810357 4.090501 15 H 4.809856 4.754593 4.090498 3.848073 5.169117 16 H 3.489057 3.926293 2.810360 2.234502 3.848079 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080886 1.804213 0.000000 14 C 2.837342 2.836846 2.895213 0.000000 15 H 3.311272 3.098201 3.175818 1.079876 0.000000 16 H 2.744202 3.129184 2.555675 1.081311 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955496 2.8137852 1.9483162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0124623606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750353697136E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-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 -0.001165710 -0.000014273 0.000199453 2 6 -0.001166225 0.000020108 0.000199756 3 1 -0.000056007 0.000007938 -0.000012058 4 1 -0.000056132 -0.000007673 -0.000012008 5 6 0.003521992 -0.000010430 -0.001041099 6 1 0.000336665 -0.000000300 -0.000104443 7 1 0.000239630 0.000000356 -0.000057868 8 6 -0.002398900 -0.000160140 0.000834572 9 1 -0.000206540 -0.000027052 0.000082052 10 1 -0.000270414 -0.000007535 0.000098863 11 6 0.003521914 -0.000007525 -0.001040814 12 1 0.000239578 -0.000001566 -0.000057805 13 1 0.000336671 -0.000001435 -0.000104408 14 6 -0.002399453 0.000172480 0.000834843 15 1 -0.000270579 0.000008912 0.000098903 16 1 -0.000206488 0.000028135 0.000082061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521992 RMS 0.000950646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279771 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22534 # 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 -1.287669 -0.730835 -0.265456 2 6 0 -1.283933 0.737050 -0.265521 3 1 0 -1.836471 -1.180242 -1.098675 4 1 0 -1.830264 1.189172 -1.098894 5 6 0 1.867873 -0.668512 -0.389419 6 1 0 2.235392 -1.268027 0.431446 7 1 0 1.493611 -1.261603 -1.213070 8 6 0 -0.679158 -1.504815 0.637935 9 1 0 -0.129433 -1.118454 1.485050 10 1 0 -0.691231 -2.583735 0.593703 11 6 0 1.871360 0.659552 -0.388945 12 1 0 1.500231 1.255187 -1.212179 13 1 0 2.242015 1.256542 0.432348 14 6 0 -0.671685 1.508002 0.637935 15 1 0 -0.678259 2.586965 0.593612 16 1 0 -0.124116 1.118920 1.485201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467890 0.000000 3 H 1.094260 2.162280 0.000000 4 H 2.162280 1.094259 2.369422 0.000000 5 C 3.158591 3.453235 3.806190 4.198877 0.000000 6 H 3.631282 4.109956 4.350752 4.990924 1.080883 7 H 2.985834 3.550664 3.333040 4.131281 1.081772 8 C 1.336206 2.491575 2.111997 3.405758 2.870928 9 H 2.134486 2.800047 3.097326 3.859369 2.775845 10 H 2.127706 3.480974 2.479014 4.289185 3.344193 11 C 3.453678 3.158656 4.199592 3.806120 1.328068 12 H 3.551472 2.986000 4.132527 3.333076 2.124314 13 H 4.110385 3.631694 4.991593 4.351172 2.126292 14 C 2.491574 1.336206 3.405759 2.111998 3.498860 15 H 3.480974 2.127707 4.289189 2.479016 4.248208 16 H 2.800045 2.134486 3.859368 3.097326 3.267588 6 7 8 9 10 6 H 0.000000 7 H 1.804082 0.000000 8 C 2.931434 2.864663 0.000000 9 H 2.593232 3.151922 1.081239 0.000000 10 H 3.212871 3.128258 1.079894 1.804762 0.000000 11 C 2.126293 2.124315 3.499159 3.267466 4.248692 12 H 3.099770 2.516799 3.973698 3.945253 4.775044 13 H 2.524578 3.099769 4.024999 3.517464 4.835049 14 C 4.024930 3.973089 3.012826 2.812456 4.092023 15 H 4.834938 4.774159 4.092021 3.850455 5.170717 16 H 3.517839 3.945199 2.812458 2.237380 3.850460 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 2.870788 2.864273 2.931748 0.000000 15 H 3.343785 3.127353 3.213103 1.079894 0.000000 16 H 2.775854 3.151656 2.593456 1.081239 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897023 2.7629309 1.9241819 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084403326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745399476903E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-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 -0.001089359 -0.000008729 0.000178185 2 6 -0.001089782 0.000014181 0.000178401 3 1 -0.000056883 0.000004311 -0.000006472 4 1 -0.000056967 -0.000004041 -0.000006439 5 6 0.003033442 -0.000010936 -0.000859404 6 1 0.000297242 0.000000265 -0.000090936 7 1 0.000204771 0.000000962 -0.000044704 8 6 -0.001997062 -0.000071994 0.000675147 9 1 -0.000177400 -0.000012715 0.000068419 10 1 -0.000213942 -0.000002104 0.000079322 11 6 0.003033349 -0.000004520 -0.000859127 12 1 0.000204725 -0.000001997 -0.000044647 13 1 0.000297237 -0.000001795 -0.000090900 14 6 -0.001997855 0.000082272 0.000675367 15 1 -0.000214100 0.000003195 0.000079353 16 1 -0.000177417 0.000013645 0.000068434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033442 RMS 0.000812482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248008 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48663 # 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 -1.295165 -0.730857 -0.264294 2 6 0 -1.291432 0.737110 -0.264357 3 1 0 -1.841451 -1.180025 -1.099347 4 1 0 -1.835250 1.188979 -1.099564 5 6 0 1.887990 -0.668516 -0.394971 6 1 0 2.258751 -1.268041 0.424429 7 1 0 1.509161 -1.261717 -1.216440 8 6 0 -0.692133 -1.505131 0.642335 9 1 0 -0.142966 -1.119122 1.489903 10 1 0 -0.707339 -2.584091 0.599744 11 6 0 1.891475 0.659454 -0.394496 12 1 0 1.515779 1.255223 -1.215545 13 1 0 2.265374 1.256436 0.425334 14 6 0 -0.684665 1.508384 0.642337 15 1 0 -0.694377 2.587404 0.599655 16 1 0 -0.137652 1.119660 1.490056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467972 0.000000 3 H 1.094301 2.162207 0.000000 4 H 2.162207 1.094300 2.369012 0.000000 5 C 3.186446 3.478730 3.829689 4.220101 0.000000 6 H 3.659676 4.135076 4.375077 5.012020 1.080884 7 H 3.008761 3.570028 3.353653 4.147850 1.081763 8 C 1.336085 2.491766 2.111891 3.405753 2.903956 9 H 2.134366 2.800358 3.097221 3.859598 2.807237 10 H 2.127575 3.481122 2.478814 4.289042 3.375591 11 C 3.479166 3.186513 4.220810 3.829621 1.327974 12 H 3.570827 3.008925 4.149088 3.353689 2.124301 13 H 4.135500 3.660088 5.012685 4.375498 2.126208 14 C 2.491765 1.336085 3.405754 2.111891 3.526111 15 H 3.481122 2.127576 4.289045 2.478816 4.273045 16 H 2.800356 2.134366 3.859597 3.097221 3.294559 6 7 8 9 10 6 H 0.000000 7 H 1.803989 0.000000 8 C 2.968402 2.891365 0.000000 9 H 2.631665 3.173981 1.081184 0.000000 10 H 3.249679 3.155958 1.079907 1.804725 0.000000 11 C 2.126209 2.124301 3.526397 3.294426 4.273515 12 H 3.099739 2.516949 3.993263 3.963383 4.793522 13 H 2.524486 3.099738 4.052183 3.546363 4.859742 14 C 4.052125 3.992667 3.013524 2.813467 4.092759 15 H 4.859642 4.792653 4.092758 3.851614 5.171511 16 H 3.546748 3.963341 2.813469 2.238789 3.851619 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803990 0.000000 14 C 2.903826 2.890981 2.968721 0.000000 15 H 3.375198 3.155067 3.249922 1.079907 0.000000 16 H 2.807255 3.173718 2.631895 1.081184 1.804724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853608 2.7128728 1.9003022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4097422392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741172658299E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-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 -0.001006983 -0.000004605 0.000160310 2 6 -0.001007317 0.000009644 0.000160450 3 1 -0.000057707 0.000001949 -0.000001635 4 1 -0.000057757 -0.000001674 -0.000001618 5 6 0.002605078 -0.000011281 -0.000703742 6 1 0.000261965 0.000000850 -0.000079688 7 1 0.000173251 0.000001619 -0.000032582 8 6 -0.001655595 -0.000018038 0.000538624 9 1 -0.000149592 -0.000003754 0.000055233 10 1 -0.000169598 0.000001044 0.000063114 11 6 0.002604989 -0.000001985 -0.000703483 12 1 0.000173209 -0.000002495 -0.000032531 13 1 0.000261949 -0.000002196 -0.000079653 14 6 -0.001656497 0.000026562 0.000538811 15 1 -0.000169740 -0.000000179 0.000063137 16 1 -0.000149655 0.000004540 0.000055253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605078 RMS 0.000692889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261643 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74792 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303252 -0.730869 -0.263045 2 6 0 -1.299521 0.737162 -0.263108 3 1 0 -1.847329 -1.179944 -1.099617 4 1 0 -1.841130 1.188925 -1.099834 5 6 0 1.908252 -0.668527 -0.400287 6 1 0 2.282984 -1.268050 0.417314 7 1 0 1.524433 -1.261820 -1.219365 8 6 0 -0.704751 -1.505157 0.646419 9 1 0 -0.156213 -1.119235 1.494381 10 1 0 -0.722367 -2.584149 0.605348 11 6 0 1.911736 0.659362 -0.399810 12 1 0 1.531047 1.255249 -1.218465 13 1 0 2.289606 1.256321 0.418223 14 6 0 -0.697291 1.508476 0.646423 15 1 0 -0.709417 2.587540 0.605261 16 1 0 -0.150906 1.119842 1.494537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468036 0.000000 3 H 1.094323 2.162207 0.000000 4 H 2.162207 1.094322 2.368878 0.000000 5 C 3.215039 3.504937 3.854217 4.242329 0.000000 6 H 3.689517 4.161513 4.400946 5.034559 1.080891 7 H 3.031874 3.589579 3.374881 4.165028 1.081758 8 C 1.335983 2.491784 2.111845 3.405707 2.936550 9 H 2.134262 2.800380 3.097158 3.859599 2.838119 10 H 2.127482 3.481154 2.478757 4.288982 3.406034 11 C 3.505367 3.215107 4.243035 3.854151 1.327893 12 H 3.590368 3.032035 4.166259 3.374915 2.124291 13 H 4.161932 3.689928 5.035221 4.401365 2.126130 14 C 2.491783 1.335983 3.405707 2.111846 3.552998 15 H 3.481153 2.127483 4.288984 2.478758 4.297126 16 H 2.800379 2.134262 3.859598 3.097158 3.320956 6 7 8 9 10 6 H 0.000000 7 H 1.803928 0.000000 8 C 3.005872 2.917126 0.000000 9 H 2.670562 3.195203 1.081143 0.000000 10 H 3.286276 3.182176 1.079917 1.804684 0.000000 11 C 2.126131 2.124291 3.553272 3.320810 4.297582 12 H 3.099713 2.517078 4.012036 3.980522 4.810941 13 H 2.524380 3.099712 4.079707 3.575390 4.884282 14 C 4.079660 4.011454 3.013642 2.813656 4.092908 15 H 4.884195 4.810085 4.092907 3.851850 5.171705 16 H 3.575788 3.980494 2.813657 2.239083 3.851853 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 2.936430 2.916748 3.006195 0.000000 15 H 3.405655 3.181298 3.286528 1.079917 0.000000 16 H 2.838148 3.194946 2.670801 1.081143 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823282 2.6637087 1.8766434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1161477264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000218 -0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737573029065E-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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-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=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-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 -0.000922149 -0.000001539 0.000145810 2 6 -0.000922401 0.000006153 0.000145885 3 1 -0.000058181 0.000000581 0.000002365 4 1 -0.000058203 -0.000000304 0.000002369 5 6 0.002231388 -0.000011729 -0.000571264 6 1 0.000230767 0.000001569 -0.000070741 7 1 0.000144934 0.000002415 -0.000021235 8 6 -0.001367182 0.000009833 0.000422238 9 1 -0.000123862 0.000001007 0.000043091 10 1 -0.000134949 0.000002491 0.000049437 11 6 0.002231312 0.000000371 -0.000571026 12 1 0.000144895 -0.000003151 -0.000021190 13 1 0.000230746 -0.000002751 -0.000070708 14 6 -0.001368091 -0.000002791 0.000422399 15 1 -0.000135074 -0.000001802 0.000049453 16 1 -0.000123950 -0.000000355 0.000043115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231388 RMS 0.000589735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394205 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00922 # 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 -1.311914 -0.730871 -0.261685 2 6 0 -1.308185 0.737208 -0.261748 3 1 0 -1.854221 -1.179951 -1.099416 4 1 0 -1.848024 1.188965 -1.099633 5 6 0 1.928640 -0.668544 -0.405338 6 1 0 2.308213 -1.268059 0.410048 7 1 0 1.539218 -1.261911 -1.221714 8 6 0 -0.716996 -1.504997 0.650137 9 1 0 -0.168962 -1.118988 1.498348 10 1 0 -0.736471 -2.584017 0.610452 11 6 0 1.932123 0.659275 -0.404859 12 1 0 1.545829 1.255266 -1.220809 13 1 0 2.314833 1.256201 0.410960 14 6 0 -0.709545 1.508379 0.650142 15 1 0 -0.723534 2.587480 0.610367 16 1 0 -0.163666 1.119663 1.498506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468084 0.000000 3 H 1.094332 2.162254 0.000000 4 H 2.162254 1.094332 2.368925 0.000000 5 C 3.244336 3.531826 3.879861 4.265627 0.000000 6 H 3.720903 4.189361 4.428555 5.058696 1.080902 7 H 3.054932 3.609116 3.396630 4.182715 1.081759 8 C 1.335896 2.491691 2.111841 3.405635 2.968682 9 H 2.134172 2.800220 3.097126 3.859456 2.868250 10 H 2.127418 3.481110 2.478793 4.288978 3.435649 11 C 3.532250 3.244404 4.266329 3.879793 1.327824 12 H 3.609897 3.055091 4.183940 3.396662 2.124284 13 H 4.189774 3.721311 5.059356 4.428972 2.126060 14 C 2.491690 1.335896 3.405636 2.111841 3.579532 15 H 3.481109 2.127418 4.288980 2.478794 4.320576 16 H 2.800219 2.134172 3.859456 3.097127 3.346648 6 7 8 9 10 6 H 0.000000 7 H 1.803895 0.000000 8 C 3.043956 2.941669 0.000000 9 H 2.709800 3.215127 1.081114 0.000000 10 H 3.322952 3.206798 1.079925 1.804642 0.000000 11 C 2.126061 2.124284 3.579794 3.346488 4.321018 12 H 3.099693 2.517186 4.029872 3.996424 4.827267 13 H 2.524269 3.099692 4.107726 3.604605 4.908923 14 C 4.107690 4.029303 3.013385 2.813315 4.092676 15 H 4.908849 4.826425 4.092676 3.851489 5.171513 16 H 3.605017 3.996411 2.813316 2.238657 3.851492 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 2.968571 2.941298 3.044284 0.000000 15 H 3.435284 3.205933 3.323213 1.079925 0.000000 16 H 2.868290 3.214877 2.710048 1.081113 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804050 2.6155272 1.8531714 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274047421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000255 -0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734512215943E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.72D-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 -0.000838098 0.000000721 0.000133949 2 6 -0.000838273 0.000003470 0.000133966 3 1 -0.000058141 -0.000000084 0.000005552 4 1 -0.000058142 0.000000362 0.000005544 5 6 0.001906868 -0.000012544 -0.000459124 6 1 0.000203388 0.000002566 -0.000064194 7 1 0.000119697 0.000003482 -0.000010287 8 6 -0.001124548 0.000019962 0.000323723 9 1 -0.000100664 0.000002866 0.000032293 10 1 -0.000107825 0.000002790 0.000037847 11 6 0.001906811 0.000002843 -0.000458909 12 1 0.000119659 -0.000004094 -0.000010247 13 1 0.000203360 -0.000003603 -0.000064164 14 6 -0.001125400 -0.000014165 0.000323869 15 1 -0.000107931 -0.000002237 0.000037857 16 1 -0.000100762 -0.000002335 0.000032323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906868 RMS 0.000501068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829401 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27050 # 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 -1.321142 -0.730867 -0.260193 2 6 0 -1.317415 0.737250 -0.260255 3 1 0 -1.862241 -1.180002 -1.098678 4 1 0 -1.856042 1.189055 -1.098897 5 6 0 1.949132 -0.668566 -0.410089 6 1 0 2.334615 -1.268072 0.402546 7 1 0 1.553248 -1.261990 -1.223320 8 6 0 -0.728846 -1.504745 0.653436 9 1 0 -0.181011 -1.118567 1.501672 10 1 0 -0.749777 -2.583788 0.614986 11 6 0 1.952614 0.659193 -0.409608 12 1 0 1.559856 1.255274 -1.222410 13 1 0 2.341235 1.256077 0.403463 14 6 0 -0.721404 1.508187 0.653443 15 1 0 -0.736852 2.587320 0.614901 16 1 0 -0.175728 1.119305 1.501835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468121 0.000000 3 H 1.094334 2.162323 0.000000 4 H 2.162323 1.094334 2.369065 0.000000 5 C 3.274300 3.559367 3.906697 4.290053 0.000000 6 H 3.753981 4.218761 4.458142 5.084625 1.080917 7 H 3.077633 3.628382 3.418746 4.200757 1.081767 8 C 1.335821 2.491542 2.111858 3.405554 3.000307 9 H 2.134099 2.799975 3.097116 3.859250 2.897385 10 H 2.127372 3.481027 2.478877 4.289004 3.464529 11 C 3.559785 3.274368 4.290754 3.906627 1.327764 12 H 3.629156 3.077788 4.201979 3.418772 2.124279 13 H 4.219169 3.754387 5.085284 4.458555 2.125997 14 C 2.491542 1.335821 3.405554 2.111858 3.605706 15 H 3.481027 2.127372 4.289006 2.478878 4.343490 16 H 2.799974 2.134099 3.859250 3.097116 3.371494 6 7 8 9 10 6 H 0.000000 7 H 1.803888 0.000000 8 C 3.082816 2.964641 0.000000 9 H 2.749328 3.233235 1.081093 0.000000 10 H 3.360018 3.229620 1.079931 1.804600 0.000000 11 C 2.125998 2.124280 3.605955 3.371317 4.343919 12 H 3.099679 2.517273 4.046561 4.010781 4.842399 13 H 2.524158 3.099678 4.136426 3.634105 4.933930 14 C 4.136402 4.046006 3.012941 2.812713 4.092254 15 H 4.933868 4.841570 4.092254 3.850833 5.171124 16 H 3.634533 4.010785 2.812714 2.237878 3.850836 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803889 0.000000 14 C 3.000207 2.964277 3.083149 0.000000 15 H 3.464177 3.228766 3.360288 1.079931 0.000000 16 H 2.897440 3.232995 2.749587 1.081093 1.804599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794263 2.5684132 1.8298648 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434131506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000287 -0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731912353376E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-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 -0.000757445 0.000002322 0.000123741 2 6 -0.000757548 0.000001463 0.000123710 3 1 -0.000057540 -0.000000312 0.000008039 4 1 -0.000057518 0.000000587 0.000008018 5 6 0.001626238 -0.000014063 -0.000364607 6 1 0.000179397 0.000004054 -0.000060283 7 1 0.000097492 0.000005017 0.000000789 8 6 -0.000920931 0.000019889 0.000241107 9 1 -0.000080203 0.000003020 0.000022891 10 1 -0.000086434 0.000002441 0.000028131 11 6 0.001626202 0.000005793 -0.000364415 12 1 0.000097450 -0.000005520 0.000000824 13 1 0.000179362 -0.000004963 -0.000060255 14 6 -0.000921696 -0.000015137 0.000241245 15 1 -0.000086518 -0.000001997 0.000028135 16 1 -0.000080308 -0.000002595 0.000022929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626238 RMS 0.000425145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003979656 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53179 # 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 -1.330930 -0.730857 -0.258550 2 6 0 -1.327204 0.737288 -0.258614 3 1 0 -1.871499 -1.180064 -1.097339 4 1 0 -1.865295 1.189161 -1.097563 5 6 0 1.969694 -0.668592 -0.414500 6 1 0 2.362429 -1.268090 0.394689 7 1 0 1.566185 -1.262054 -1.223967 8 6 0 -0.740264 -1.504471 0.656262 9 1 0 -0.192158 -1.118111 1.504223 10 1 0 -0.762368 -2.583535 0.618882 11 6 0 1.973175 0.659115 -0.414016 12 1 0 1.572791 1.255274 -1.223052 13 1 0 2.369047 1.255953 0.395609 14 6 0 -0.732832 1.507973 0.656272 15 1 0 -0.749454 2.587132 0.618798 16 1 0 -0.186892 1.118909 1.504393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468150 0.000000 3 H 1.094334 2.162396 0.000000 4 H 2.162396 1.094334 2.369233 0.000000 5 C 3.304892 3.587525 3.934797 4.315664 0.000000 6 H 3.788964 4.249910 4.489994 5.112587 1.080937 7 H 3.099593 3.647051 3.440992 4.218944 1.081782 8 C 1.335757 2.491382 2.111883 3.405474 3.031352 9 H 2.134043 2.799720 3.097120 3.859039 2.925264 10 H 2.127337 3.480934 2.478975 4.289040 3.492713 11 C 3.587938 3.304959 4.316367 3.934722 1.327712 12 H 3.647818 3.099745 4.220166 3.441010 2.124276 13 H 4.250314 3.789365 5.113247 4.490398 2.125944 14 C 2.491381 1.335757 3.405474 2.111883 3.631478 15 H 3.480934 2.127338 4.289041 2.478975 4.365914 16 H 2.799719 2.134043 3.859040 3.097120 3.395317 6 7 8 9 10 6 H 0.000000 7 H 1.803909 0.000000 8 C 3.122659 2.985588 0.000000 9 H 2.789171 3.248925 1.081079 0.000000 10 H 3.397796 3.250318 1.079937 1.804560 0.000000 11 C 2.125945 2.124277 3.631714 3.395120 4.366331 12 H 3.099674 2.517337 4.061802 4.023187 4.856145 13 H 2.524052 3.099674 4.166016 3.664011 4.959564 14 C 4.166004 4.061260 3.012453 2.812057 4.091785 15 H 4.959514 4.855327 4.091784 3.850114 5.170682 16 H 3.664457 4.023210 2.812058 2.237026 3.850116 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803910 0.000000 14 C 3.031262 2.985232 3.122997 0.000000 15 H 3.492372 3.249473 3.398073 1.079937 0.000000 16 H 2.925336 3.248698 2.789445 1.081079 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792951 2.5224559 1.8067268 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644079637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000315 -0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729704717024E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-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 -0.000682033 0.000003295 0.000114399 2 6 -0.000682059 0.000000108 0.000114316 3 1 -0.000056392 -0.000000300 0.000010010 4 1 -0.000056353 0.000000570 0.000009976 5 6 0.001384594 -0.000016769 -0.000285204 6 1 0.000158187 0.000006360 -0.000059476 7 1 0.000078406 0.000007328 0.000012749 8 6 -0.000750392 0.000015482 0.000172466 9 1 -0.000062521 0.000002394 0.000014751 10 1 -0.000069382 0.000001853 0.000020158 11 6 0.001384589 0.000009733 -0.000285032 12 1 0.000078356 -0.000007742 0.000012778 13 1 0.000158142 -0.000007153 -0.000059452 14 6 -0.000751069 -0.000011605 0.000172605 15 1 -0.000069448 -0.000001495 0.000020158 16 1 -0.000062626 -0.000002060 0.000014797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384594 RMS 0.000360440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006564915 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79306 # 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 -1.341276 -0.730842 -0.256751 2 6 0 -1.337549 0.737325 -0.256816 3 1 0 -1.882102 -1.180115 -1.095340 4 1 0 -1.875889 1.189262 -1.095572 5 6 0 1.990276 -0.668622 -0.418521 6 1 0 2.391953 -1.268117 0.386306 7 1 0 1.577597 -1.262103 -1.223372 8 6 0 -0.751197 -1.504220 0.658560 9 1 0 -0.202199 -1.117705 1.505864 10 1 0 -0.774279 -2.583301 0.622089 11 6 0 1.993756 0.659040 -0.418034 12 1 0 1.584200 1.255265 -1.222452 13 1 0 2.398569 1.255829 0.387231 14 6 0 -0.743776 1.507778 0.658572 15 1 0 -0.761375 2.586959 0.622005 16 1 0 -0.196954 1.118558 1.506043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468172 0.000000 3 H 1.094335 2.162460 0.000000 4 H 2.162460 1.094335 2.369385 0.000000 5 C 3.336057 3.616249 3.964217 4.342507 0.000000 6 H 3.826119 4.283058 4.524441 5.142874 1.080964 7 H 3.120323 3.664699 3.463038 4.236991 1.081808 8 C 1.335702 2.491234 2.111908 3.405402 3.061699 9 H 2.134003 2.799500 3.097132 3.858861 2.951589 10 H 2.127310 3.480849 2.479066 4.289072 3.520174 11 C 3.616659 3.336122 4.343214 3.964133 1.327667 12 H 3.665462 3.120470 4.238216 3.463044 2.124276 13 H 4.283458 3.826515 5.143538 4.524835 2.125901 14 C 2.491234 1.335702 3.405402 2.111908 3.656759 15 H 3.480848 2.127310 4.289073 2.479066 4.387834 16 H 2.799500 2.134003 3.858862 3.097132 3.417884 6 7 8 9 10 6 H 0.000000 7 H 1.803961 0.000000 8 C 3.163742 3.003926 0.000000 9 H 2.829427 3.261481 1.081071 0.000000 10 H 3.436616 3.268427 1.079944 1.804523 0.000000 11 C 2.125902 2.124276 3.656982 3.417664 4.388239 12 H 3.099681 2.517377 4.075174 4.033103 4.868197 13 H 2.523955 3.099681 4.196727 3.694455 4.986085 14 C 4.196727 4.074645 3.012007 2.811472 4.091356 15 H 4.986045 4.867390 4.091355 3.849471 5.170276 16 H 3.694924 4.033149 2.811472 2.236269 3.849472 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803962 0.000000 14 C 3.061620 3.003579 3.164085 0.000000 15 H 3.519843 3.267591 3.436898 1.079944 0.000000 16 H 2.951684 3.261271 2.829721 1.081071 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799988 2.4777621 1.7837929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911037614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000340 -0.000001 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727828451693E-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=1.34D-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=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-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 -0.000612946 0.000003593 0.000105574 2 6 -0.000612901 -0.000000541 0.000105443 3 1 -0.000054743 -0.000000160 0.000011706 4 1 -0.000054687 0.000000424 0.000011656 5 6 0.001177515 -0.000021418 -0.000218647 6 1 0.000138918 0.000009993 -0.000062614 7 1 0.000062764 0.000010911 0.000026701 8 6 -0.000607935 0.000010554 0.000115784 9 1 -0.000047547 0.000001561 0.000007619 10 1 -0.000055651 0.000001294 0.000013770 11 6 0.001177548 0.000015438 -0.000218494 12 1 0.000062700 -0.000011254 0.000026725 13 1 0.000138856 -0.000010678 -0.000062595 14 6 -0.000608536 -0.000007405 0.000115928 15 1 -0.000055699 -0.000001004 0.000013764 16 1 -0.000047654 -0.000001307 0.000007679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177548 RMS 0.000305628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011458093 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05431 # 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 -1.352174 -0.730824 -0.254797 2 6 0 -1.348445 0.737361 -0.254866 3 1 0 -1.894150 -1.180146 -1.092620 4 1 0 -1.887923 1.189352 -1.092866 5 6 0 2.010803 -0.668655 -0.422089 6 1 0 2.423543 -1.268155 0.377165 7 1 0 1.586947 -1.262132 -1.221169 8 6 0 -0.761572 -1.504009 0.660270 9 1 0 -0.210921 -1.117383 1.506447 10 1 0 -0.785496 -2.583105 0.624571 11 6 0 2.014282 0.658969 -0.421600 12 1 0 1.593547 1.255247 -1.220244 13 1 0 2.430157 1.255707 0.378095 14 6 0 -0.754162 1.507621 0.660285 15 1 0 -0.772601 2.586822 0.624484 16 1 0 -0.205702 1.118283 1.506641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468189 0.000000 3 H 1.094338 2.162512 0.000000 4 H 2.162512 1.094338 2.369506 0.000000 5 C 3.367709 3.645462 3.994984 4.370606 0.000000 6 H 3.865766 4.318501 4.561852 5.175816 1.081000 7 H 3.139202 3.680793 3.484434 4.254521 1.081849 8 C 1.335655 2.491111 2.111930 3.405340 3.091178 9 H 2.133980 2.799332 3.097152 3.858729 2.976016 10 H 2.127289 3.480777 2.479144 4.289098 3.546816 11 C 3.645870 3.367770 4.371322 3.994885 1.327629 12 H 3.681553 3.139343 4.255756 3.484422 2.124277 13 H 4.318899 3.866155 5.176487 4.562230 2.125870 14 C 2.491110 1.335655 3.405340 2.111930 3.681405 15 H 3.480777 2.127289 4.289098 2.479144 4.409170 16 H 2.799332 2.133980 3.858730 3.097152 3.438901 6 7 8 9 10 6 H 0.000000 7 H 1.804052 0.000000 8 C 3.206359 3.018917 0.000000 9 H 2.870264 3.270042 1.081070 0.000000 10 H 3.476815 3.283323 1.079951 1.804490 0.000000 11 C 2.125871 2.124278 3.681614 3.438651 4.409566 12 H 3.099705 2.517388 4.086124 4.039842 4.878128 13 H 2.523871 3.099704 4.228805 3.725592 5.013747 14 C 4.228818 4.085608 3.011639 2.811005 4.091002 15 H 5.013716 4.877330 4.091002 3.848958 5.169943 16 H 3.726088 4.039915 2.811005 2.235672 3.848959 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 3.091111 3.018579 3.206709 0.000000 15 H 3.546495 3.282494 3.477101 1.079951 0.000000 16 H 2.976140 3.269855 2.870584 1.081069 1.804489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816065 2.4344737 1.7611358 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7247950200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229365899E-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=1.34D-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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-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 -0.000550673 0.000003085 0.000097404 2 6 -0.000550543 -0.000000356 0.000097218 3 1 -0.000052625 0.000000075 0.000013402 4 1 -0.000052553 0.000000182 0.000013328 5 6 0.001001087 -0.000029162 -0.000162940 6 1 0.000120389 0.000015742 -0.000071068 7 1 0.000051280 0.000016529 0.000044260 8 6 -0.000489479 0.000007069 0.000068949 9 1 -0.000035173 0.000000774 0.000001178 10 1 -0.000044515 0.000000896 0.000008744 11 6 0.001001174 0.000024081 -0.000162802 12 1 0.000051189 -0.000016827 0.000044278 13 1 0.000120299 -0.000016319 -0.000071053 14 6 -0.000490028 -0.000004519 0.000069111 15 1 -0.000044546 -0.000000663 0.000008732 16 1 -0.000035283 -0.000000586 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001174 RMS 0.000259624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020490920 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31555 # 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 -1.363603 -0.730802 -0.252701 2 6 0 -1.359870 0.737395 -0.252774 3 1 0 -1.907721 -1.180157 -1.089125 4 1 0 -1.901469 1.189428 -1.089390 5 6 0 2.031163 -0.668690 -0.425133 6 1 0 2.457590 -1.268207 0.366959 7 1 0 1.593593 -1.262139 -1.216893 8 6 0 -0.771293 -1.503840 0.661329 9 1 0 -0.218102 -1.117143 1.505822 10 1 0 -0.795969 -2.582949 0.626294 11 6 0 2.034640 0.658901 -0.424641 12 1 0 1.600190 1.255219 -1.215963 13 1 0 2.464202 1.255587 0.367894 14 6 0 -0.763894 1.507502 0.661347 15 1 0 -0.783079 2.586720 0.626204 16 1 0 -0.212915 1.118083 1.506034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468202 0.000000 3 H 1.094344 2.162551 0.000000 4 H 2.162551 1.094344 2.369593 0.000000 5 C 3.399709 3.675035 4.027069 4.399936 0.000000 6 H 3.908235 4.356548 4.602594 5.211748 1.081051 7 H 3.155470 3.694672 3.504603 4.271053 1.081912 8 C 1.335616 2.491012 2.111949 3.405291 3.119556 9 H 2.133971 2.799215 3.097181 3.858642 2.998147 10 H 2.127273 3.480723 2.479210 4.289117 3.572472 11 C 3.675444 3.399764 4.400668 4.026948 1.327596 12 H 3.695432 3.155603 4.272304 3.504564 2.124283 13 H 4.356945 3.908616 5.212433 4.602949 2.125855 14 C 2.491012 1.335616 3.405290 2.111949 3.705212 15 H 3.480722 2.127273 4.289117 2.479210 4.429781 16 H 2.799215 2.133972 3.858642 3.097181 3.458013 6 7 8 9 10 6 H 0.000000 7 H 1.804194 0.000000 8 C 3.250824 3.029657 0.000000 9 H 2.911899 3.273597 1.081075 0.000000 10 H 3.518728 3.294220 1.079960 1.804463 0.000000 11 C 2.125856 2.124283 3.705406 3.457725 4.430169 12 H 3.099751 2.517367 4.093966 4.042573 4.885388 13 H 2.523803 3.099750 4.262507 3.757590 5.042801 14 C 4.262533 4.093464 3.011351 2.810656 4.090727 15 H 5.042777 4.884597 4.090727 3.848574 5.169684 16 H 3.758121 4.042680 2.810656 2.235232 3.848575 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804194 0.000000 14 C 3.119502 3.029329 3.251182 0.000000 15 H 3.572157 3.293394 3.519016 1.079960 0.000000 16 H 2.998310 3.273443 2.912255 1.081074 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842506 2.3927883 1.7388694 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674277204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000384 -0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724858749984E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-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=9.56D-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 -0.000495270 0.000001622 0.000090324 2 6 -0.000495054 0.000000810 0.000090072 3 1 -0.000050054 0.000000428 0.000015390 4 1 -0.000049973 -0.000000176 0.000015285 5 6 0.000851919 -0.000041687 -0.000116357 6 1 0.000100870 0.000024752 -0.000086841 7 1 0.000045241 0.000025301 0.000067645 8 6 -0.000391734 0.000005735 0.000029893 9 1 -0.000025279 0.000000065 -0.000004912 10 1 -0.000035466 0.000000698 0.000004824 11 6 0.000852080 0.000037365 -0.000116230 12 1 0.000045107 -0.000025588 0.000067656 13 1 0.000100736 -0.000025209 -0.000086835 14 6 -0.000392252 -0.000003672 0.000030080 15 1 -0.000035486 -0.000000508 0.000004806 16 1 -0.000025385 0.000000064 -0.000004800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852080 RMS 0.000221658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036673648 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57675 # 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 -1.375511 -0.730777 -0.250481 2 6 0 -1.371771 0.737430 -0.250561 3 1 0 -1.922839 -1.180150 -1.084810 4 1 0 -1.916552 1.189494 -1.085102 5 6 0 2.051193 -0.668727 -0.427572 6 1 0 2.494453 -1.268275 0.355297 7 1 0 1.596829 -1.262118 -1.209984 8 6 0 -0.780243 -1.503705 0.661672 9 1 0 -0.223526 -1.116969 1.503842 10 1 0 -0.805612 -2.582826 0.627230 11 6 0 2.054669 0.658836 -0.427078 12 1 0 1.603424 1.255180 -1.209049 13 1 0 2.501063 1.255470 0.356237 14 6 0 -0.772858 1.507415 0.661695 15 1 0 -0.792725 2.586647 0.627135 16 1 0 -0.218382 1.117941 1.504081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468211 0.000000 3 H 1.094353 2.162581 0.000000 4 H 2.162581 1.094353 2.369652 0.000000 5 C 3.431838 3.704766 4.060350 4.430387 0.000000 6 H 3.953794 4.397454 4.646949 5.250937 1.081121 7 H 3.168244 3.705573 3.522846 4.286005 1.082002 8 C 1.335584 2.490935 2.111968 3.405251 3.146533 9 H 2.133978 2.799141 3.097220 3.858593 3.017553 10 H 2.127263 3.480683 2.479270 4.289134 3.596903 11 C 3.705178 3.431884 4.431145 4.060197 1.327567 12 H 3.706336 3.168367 4.287283 3.522770 2.124293 13 H 4.397852 3.954163 5.251644 4.647271 2.125858 14 C 2.490935 1.335584 3.405251 2.111968 3.727916 15 H 3.480682 2.127263 4.289134 2.479270 4.449465 16 H 2.799141 2.133978 3.858594 3.097220 3.474828 6 7 8 9 10 6 H 0.000000 7 H 1.804404 0.000000 8 C 3.297412 3.035116 0.000000 9 H 2.954566 3.271026 1.081087 0.000000 10 H 3.562642 3.300204 1.079969 1.804441 0.000000 11 C 2.125859 2.124294 3.728094 3.474494 4.449848 12 H 3.099829 2.517307 4.097916 4.040373 4.889342 13 H 2.523754 3.099828 4.298058 3.790627 5.073465 14 C 4.298099 4.097427 3.011129 2.810403 4.090517 15 H 5.073446 4.888555 4.090517 3.848295 5.169489 16 H 3.791200 4.040522 2.810403 2.234916 3.848296 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804404 0.000000 14 C 3.146494 3.034802 3.297778 0.000000 15 H 3.596592 3.299379 3.562928 1.079969 0.000000 16 H 3.017766 3.270915 2.954969 1.081086 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880986 2.3529747 1.7171518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216319885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000401 -0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672287077E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.51D-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=1.60D-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 -0.000446580 -0.000000972 0.000084853 2 6 -0.000446271 0.000003129 0.000084523 3 1 -0.000047027 0.000000940 0.000017929 4 1 -0.000046940 -0.000000692 0.000017777 5 6 0.000727100 -0.000061145 -0.000077457 6 1 0.000077973 0.000038487 -0.000112402 7 1 0.000046652 0.000038662 0.000099504 8 6 -0.000312051 0.000006635 -0.000003226 9 1 -0.000017743 -0.000000627 -0.000010964 10 1 -0.000028144 0.000000689 0.000001764 11 6 0.000727370 0.000057457 -0.000077333 12 1 0.000046450 -0.000038983 0.000099504 13 1 0.000077771 -0.000038799 -0.000112405 14 6 -0.000312562 -0.000004956 -0.000002999 15 1 -0.000028153 -0.000000534 0.000001738 16 1 -0.000017845 0.000000708 -0.000010805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727370 RMS 0.000191481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064420784 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83791 # 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 -1.387799 -0.730750 -0.248163 2 6 0 -1.384048 0.737464 -0.248253 3 1 0 -1.939439 -1.180129 -1.079659 4 1 0 -1.933103 1.189553 -1.079989 5 6 0 2.070682 -0.668764 -0.429331 6 1 0 2.534349 -1.268360 0.341724 7 1 0 1.595992 -1.262066 -1.199829 8 6 0 -0.788302 -1.503598 0.661247 9 1 0 -0.227021 -1.116846 1.500400 10 1 0 -0.814327 -2.582731 0.627356 11 6 0 2.074157 0.658774 -0.428834 12 1 0 1.602585 1.255128 -1.198889 13 1 0 2.540957 1.255356 0.342668 14 6 0 -0.780932 1.507350 0.661277 15 1 0 -0.801439 2.586597 0.627252 16 1 0 -0.221932 1.117839 1.500676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468218 0.000000 3 H 1.094364 2.162604 0.000000 4 H 2.162604 1.094364 2.369690 0.000000 5 C 3.463777 3.734357 4.094568 4.461725 0.000000 6 H 4.002529 4.441310 4.694987 5.293462 1.081216 7 H 3.176629 3.712715 3.538422 4.298757 1.082129 8 C 1.335559 2.490875 2.111990 3.405222 3.171766 9 H 2.133998 2.799100 3.097270 3.858575 3.033822 10 H 2.127260 3.480655 2.479328 4.289150 3.619824 11 C 3.734777 3.463811 4.462521 4.094370 1.327543 12 H 3.713487 3.176737 4.300073 3.538294 2.124311 13 H 4.441714 4.002882 5.294200 4.695264 2.125883 14 C 2.490875 1.335559 3.405222 2.111989 3.749213 15 H 3.480655 2.127260 4.289150 2.479328 4.467978 16 H 2.799100 2.133998 3.858576 3.097270 3.488976 6 7 8 9 10 6 H 0.000000 7 H 1.804699 0.000000 8 C 3.346259 3.034271 0.000000 9 H 2.998442 3.261242 1.081107 0.000000 10 H 3.608710 3.300363 1.079978 1.804426 0.000000 11 C 2.125884 2.124312 3.749374 3.488580 4.468359 12 H 3.099947 2.517203 4.097196 4.032354 4.889355 13 H 2.523725 3.099946 4.335584 3.824838 5.105868 14 C 4.335640 4.096724 3.010957 2.810222 4.090357 15 H 5.105850 4.888569 4.090358 3.848094 5.169344 16 H 3.825468 4.032557 2.810222 2.234690 3.848094 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804700 0.000000 14 C 3.171744 3.033972 3.346635 0.000000 15 H 3.619513 3.299535 3.608989 1.079978 0.000000 16 H 3.034102 3.261190 2.998909 1.081106 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933163 2.3153650 1.6961826 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906038368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000415 -0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629303525E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-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 -0.000404348 -0.000004724 0.000081339 2 6 -0.000403926 0.000006617 0.000080900 3 1 -0.000043570 0.000001640 0.000021159 4 1 -0.000043486 -0.000001388 0.000020933 5 6 0.000624116 -0.000089602 -0.000045093 6 1 0.000048831 0.000058354 -0.000149801 7 1 0.000058041 0.000057993 0.000142033 8 6 -0.000248238 0.000009558 -0.000031803 9 1 -0.000012414 -0.000001368 -0.000017152 10 1 -0.000022270 0.000000839 -0.000000639 11 6 0.000624538 0.000086436 -0.000044965 12 1 0.000057739 -0.000058410 0.000142019 13 1 0.000048529 -0.000058479 -0.000149819 14 6 -0.000248768 -0.000008162 -0.000031515 15 1 -0.000022269 -0.000000709 -0.000000676 16 1 -0.000012504 0.000001404 -0.000016919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624538 RMS 0.000169651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106106784 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09903 # 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 -1.400315 -0.730722 -0.245781 2 6 0 -1.396547 0.737497 -0.245884 3 1 0 -1.957332 -1.180096 -1.073705 4 1 0 -1.950926 1.189608 -1.074089 5 6 0 2.089392 -0.668801 -0.430362 6 1 0 2.577210 -1.268462 0.325770 7 1 0 1.590658 -1.261978 -1.185856 8 6 0 -0.795372 -1.503513 0.660035 9 1 0 -0.228515 -1.116759 1.495468 10 1 0 -0.822032 -2.582657 0.626674 11 6 0 2.092867 0.658716 -0.429863 12 1 0 1.597249 1.255063 -1.184912 13 1 0 2.583816 1.255246 0.326719 14 6 0 -0.788020 1.507302 0.660074 15 1 0 -0.809138 2.586564 0.626559 16 1 0 -0.223500 1.117764 1.495794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468224 0.000000 3 H 1.094378 2.162622 0.000000 4 H 2.162621 1.094377 2.369713 0.000000 5 C 3.495134 3.763440 4.129321 4.493577 0.000000 6 H 4.054200 4.487918 4.746411 5.339075 1.081340 7 H 3.179920 3.715487 3.550707 4.308779 1.082296 8 C 1.335540 2.490829 2.112014 3.405201 3.194930 9 H 2.134031 2.799085 3.097333 3.858582 3.046667 10 H 2.127264 3.480639 2.479389 4.289169 3.640956 11 C 3.763873 3.495149 4.494427 4.129059 1.327522 12 H 3.716274 3.180009 4.310152 3.550508 2.124336 13 H 4.488332 4.054532 5.339860 4.746625 2.125931 14 C 2.490829 1.335539 3.405201 2.112013 3.768816 15 H 3.480639 2.127264 4.289169 2.479389 4.485082 16 H 2.799085 2.134031 3.858583 3.097331 3.500195 6 7 8 9 10 6 H 0.000000 7 H 1.805088 0.000000 8 C 3.397248 3.026350 0.000000 9 H 3.043567 3.243452 1.081136 0.000000 10 H 3.656843 3.294015 1.079988 1.804417 0.000000 11 C 2.125932 2.124336 3.768957 3.499718 4.485466 12 H 3.100107 2.517049 4.091235 4.017884 4.884962 13 H 2.523717 3.100107 4.375016 3.860258 5.139968 14 C 4.375088 4.090780 3.010825 2.810094 4.090237 15 H 5.139946 4.884172 4.090237 3.847951 5.169236 16 H 3.860960 4.018158 2.810094 2.234529 3.847951 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805088 0.000000 14 C 3.194928 3.026070 3.397637 0.000000 15 H 3.640639 3.293177 3.657109 1.079988 0.000000 16 H 3.047037 3.243480 3.044119 1.081135 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000219 2.2802974 1.6761761 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776386324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000422 -0.000001 -0.000045 Rot= 1.000000 -0.000001 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721692736383E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 -0.000368267 -0.000009418 0.000079748 2 6 -0.000367715 0.000011049 0.000079162 3 1 -0.000039794 0.000002495 0.000024967 4 1 -0.000039725 -0.000002231 0.000024636 5 6 0.000540672 -0.000127729 -0.000018421 6 1 0.000010999 0.000084807 -0.000198842 7 1 0.000081549 0.000083740 0.000195132 8 6 -0.000198358 0.000014012 -0.000056585 9 1 -0.000009035 -0.000002165 -0.000023382 10 1 -0.000017635 0.000001103 -0.000002530 11 6 0.000541293 0.000124986 -0.000018278 12 1 0.000081114 -0.000084324 0.000195099 13 1 0.000010562 -0.000084690 -0.000198878 14 6 -0.000198934 -0.000012805 -0.000056205 15 1 -0.000017626 -0.000000987 -0.000002583 16 1 -0.000009098 0.000002156 -0.000023040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541293 RMS 0.000157501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169588384 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36013 # 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 -1.412874 -0.730693 -0.243372 2 6 0 -1.409083 0.737531 -0.243493 3 1 0 -1.976200 -1.180056 -1.067041 4 1 0 -1.969697 1.189659 -1.067500 5 6 0 2.107120 -0.668837 -0.430668 6 1 0 2.622577 -1.268580 0.307045 7 1 0 1.580864 -1.261854 -1.167681 8 6 0 -0.801420 -1.503447 0.658074 9 1 0 -0.228101 -1.116703 1.489137 10 1 0 -0.828704 -2.582601 0.625234 11 6 0 2.110594 0.658662 -0.430167 12 1 0 1.587451 1.254980 -1.166733 13 1 0 2.629181 1.255141 0.307997 14 6 0 -0.794088 1.507268 0.658124 15 1 0 -0.815796 2.586543 0.625102 16 1 0 -0.223183 1.117710 1.489532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468229 0.000000 3 H 1.094393 2.162636 0.000000 4 H 2.162635 1.094392 2.369724 0.000000 5 C 3.525516 3.791648 4.164111 4.525484 0.000000 6 H 4.108180 4.536723 4.800490 5.387141 1.081484 7 H 3.177883 3.713683 3.559428 4.315835 1.082498 8 C 1.335525 2.490795 2.112040 3.405187 3.215826 9 H 2.134075 2.799091 3.097404 3.858608 3.056059 10 H 2.127274 3.480633 2.479451 4.289191 3.660121 11 C 3.792100 3.525506 4.526409 4.163763 1.327504 12 H 3.714491 3.177946 4.317285 3.559132 2.124364 13 H 4.537152 4.108484 5.387992 4.800621 2.125998 14 C 2.490795 1.335525 3.405186 2.112039 3.786544 15 H 3.480633 2.127274 4.289191 2.479450 4.500622 16 H 2.799091 2.134074 3.858609 3.097402 3.508452 6 7 8 9 10 6 H 0.000000 7 H 1.805555 0.000000 8 C 3.449948 3.011149 0.000000 9 H 3.089786 3.217469 1.081171 0.000000 10 H 3.706648 3.280996 1.079999 1.804413 0.000000 11 C 2.125998 2.124364 3.786662 3.507869 4.501015 12 H 3.100300 2.516843 4.079895 3.996843 4.876062 13 H 2.523729 3.100300 4.416037 3.896768 5.175507 14 C 4.416128 4.079460 3.010724 2.810009 4.090148 15 H 5.175475 4.875265 4.090148 3.847853 5.169161 16 H 3.897564 3.997211 2.810008 2.234419 3.847853 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081483 1.805555 0.000000 14 C 3.215849 3.010894 3.450352 0.000000 15 H 3.659792 3.280142 3.706893 1.079999 0.000000 16 H 3.056548 3.217605 3.090452 1.081169 1.804411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082385 2.2480014 1.6573052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852185315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830107647E-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=1.25D-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=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-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 -0.000337982 -0.000014459 0.000079567 2 6 -0.000337281 0.000015828 0.000078790 3 1 -0.000035947 0.000003405 0.000028928 4 1 -0.000035897 -0.000003115 0.000028444 5 6 0.000474541 -0.000173203 0.000003111 6 1 -0.000035983 0.000116270 -0.000255134 7 1 0.000117300 0.000114342 0.000254454 8 6 -0.000160555 0.000019154 -0.000077563 9 1 -0.000007191 -0.000002950 -0.000029213 10 1 -0.000014063 0.000001409 -0.000004007 11 6 0.000475395 0.000170793 0.000003276 12 1 0.000116705 -0.000115164 0.000254400 13 1 -0.000036580 -0.000115856 -0.000255191 14 6 -0.000161193 -0.000018048 -0.000077062 15 1 -0.000014043 -0.000001303 -0.000004081 16 1 -0.000007224 0.000002897 -0.000028719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475395 RMS 0.000155806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248307782 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62124 # 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 -1.425304 -0.730665 -0.240964 2 6 0 -1.421481 0.737564 -0.241111 3 1 0 -1.995659 -1.180010 -1.059814 4 1 0 -1.989022 1.189708 -1.060374 5 6 0 2.123775 -0.668871 -0.430322 6 1 0 2.669642 -1.268709 0.285325 7 1 0 1.567229 -1.261695 -1.145231 8 6 0 -0.806513 -1.503396 0.655463 9 1 0 -0.226060 -1.116674 1.481621 10 1 0 -0.834413 -2.582562 0.623141 11 6 0 2.127248 0.658612 -0.429819 12 1 0 1.573813 1.254880 -1.144278 13 1 0 2.676243 1.255043 0.286282 14 6 0 -0.799207 1.507244 0.655529 15 1 0 -0.821482 2.586534 0.622985 16 1 0 -0.221272 1.117674 1.482112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468234 0.000000 3 H 1.094409 2.162647 0.000000 4 H 2.162647 1.094408 2.369727 0.000000 5 C 3.554665 3.818731 4.198483 4.557015 0.000000 6 H 4.163539 4.586890 4.856161 5.436715 1.081632 7 H 3.170954 3.707675 3.564847 4.320127 1.082718 8 C 1.335514 2.490770 2.112066 3.405177 3.234494 9 H 2.134125 2.799114 3.097480 3.858649 3.062316 10 H 2.127287 3.480635 2.479512 4.289215 3.677346 11 C 3.819212 3.554620 4.558046 4.198016 1.327488 12 H 3.708513 3.170979 4.321684 3.564418 2.124385 13 H 4.587343 4.163805 5.437658 4.856176 2.126073 14 C 2.490770 1.335514 3.405177 2.112064 3.802418 15 H 3.480635 2.127288 4.289214 2.479511 4.514605 16 H 2.799114 2.134124 3.858651 3.097477 3.514028 6 7 8 9 10 6 H 0.000000 7 H 1.806061 0.000000 8 C 3.503674 2.989242 0.000000 9 H 3.136770 3.183907 1.081211 0.000000 10 H 3.757490 3.261856 1.080010 1.804414 0.000000 11 C 2.126074 2.124386 3.802508 3.513303 4.515016 12 H 3.100502 2.516584 4.063632 3.969780 4.863053 13 H 2.523761 3.100502 4.458124 3.934112 5.212043 14 C 4.458238 4.063223 3.010649 2.809959 4.090086 15 H 5.211992 4.862242 4.090087 3.847796 5.169112 16 H 3.935036 3.970272 2.809958 2.234353 3.847794 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081631 1.806061 0.000000 14 C 3.234547 2.989016 3.504098 0.000000 15 H 3.676994 3.260975 3.757701 1.080010 0.000000 16 H 3.062966 3.184192 3.137590 1.081209 1.804411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178647 2.2184682 1.6396301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139447692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015357716E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 -0.000312986 -0.000019056 0.000079973 2 6 -0.000312101 0.000020139 0.000078927 3 1 -0.000032320 0.000004222 0.000032399 4 1 -0.000032317 -0.000003887 0.000031711 5 6 0.000423480 -0.000220381 0.000019764 6 1 -0.000089387 0.000148920 -0.000310155 7 1 0.000162162 0.000145995 0.000311474 8 6 -0.000133031 0.000023948 -0.000094136 9 1 -0.000006413 -0.000003620 -0.000033987 10 1 -0.000011398 0.000001686 -0.000005124 11 6 0.000424566 0.000218229 0.000019957 12 1 0.000161405 -0.000147103 0.000311404 13 1 -0.000090149 -0.000148175 -0.000310231 14 6 -0.000133754 -0.000022849 -0.000093467 15 1 -0.000011374 -0.000001580 -0.000005224 16 1 -0.000006382 0.000003512 -0.000033287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424566 RMS 0.000162561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333128617 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88240 # 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 -1.437499 -0.730637 -0.238575 2 6 0 -1.433633 0.737597 -0.238757 3 1 0 -2.015340 -1.179960 -1.052193 4 1 0 -2.008530 1.189754 -1.052889 5 6 0 2.139433 -0.668904 -0.429457 6 1 0 2.717425 -1.268847 0.260620 7 1 0 1.550885 -1.261508 -1.118789 8 6 0 -0.810828 -1.503359 0.652354 9 1 0 -0.222827 -1.116669 1.473228 10 1 0 -0.839329 -2.582537 0.620539 11 6 0 2.142903 0.658565 -0.428951 12 1 0 1.557464 1.254763 -1.117832 13 1 0 2.724022 1.254951 0.261582 14 6 0 -0.803554 1.507230 0.652441 15 1 0 -0.826366 2.586536 0.620353 16 1 0 -0.218204 1.117657 1.473843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468240 0.000000 3 H 1.094424 2.162657 0.000000 4 H 2.162656 1.094423 2.369724 0.000000 5 C 3.582554 3.844660 4.232153 4.587905 0.000000 6 H 4.219272 4.637507 4.912274 5.486772 1.081763 7 H 3.160228 3.698408 3.567779 4.322321 1.082935 8 C 1.335504 2.490753 2.112088 3.405172 3.251257 9 H 2.134179 2.799152 3.097557 3.858703 3.066101 10 H 2.127303 3.480643 2.479567 4.289238 3.692900 11 C 3.845180 3.582462 4.589073 4.231531 1.327473 12 H 3.699285 3.160204 4.324016 3.567177 2.124392 13 H 4.637993 4.219489 5.487836 4.912141 2.126146 14 C 2.490753 1.335504 3.405172 2.112086 3.816705 15 H 3.480643 2.127303 4.289238 2.479566 4.527245 16 H 2.799152 2.134177 3.858705 3.097553 3.517500 6 7 8 9 10 6 H 0.000000 7 H 1.806554 0.000000 8 C 3.557670 2.961946 0.000000 9 H 3.184125 3.144135 1.081253 0.000000 10 H 3.808651 3.237824 1.080023 1.804418 0.000000 11 C 2.126147 2.124393 3.816761 3.516592 4.527680 12 H 3.100684 2.516280 4.043464 3.937857 4.846795 13 H 2.523807 3.100684 4.500682 3.971975 5.249061 14 C 4.500824 4.043087 3.010598 2.809944 4.090048 15 H 5.248984 4.845965 4.090049 3.847776 5.169089 16 H 3.973063 3.938508 2.809942 2.234331 3.847774 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806554 0.000000 14 C 3.251346 2.961758 3.558118 0.000000 15 H 3.692515 3.236904 3.808817 1.080023 0.000000 16 H 3.066956 3.144610 3.185141 1.081251 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286815 2.1913845 1.6230557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2618992424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230825562E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.29D-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 -0.000292434 -0.000022506 0.000080118 2 6 -0.000291350 0.000023304 0.000078760 3 1 -0.000029156 0.000004814 0.000034803 4 1 -0.000029198 -0.000004424 0.000033879 5 6 0.000385268 -0.000262242 0.000031581 6 1 -0.000143869 0.000177995 -0.000354322 7 1 0.000210309 0.000173957 0.000356561 8 6 -0.000114236 0.000027515 -0.000105467 9 1 -0.000006255 -0.000004071 -0.000037110 10 1 -0.000009537 0.000001872 -0.000005888 11 6 0.000386548 0.000260283 0.000031810 12 1 0.000209410 -0.000175366 0.000356486 13 1 -0.000144775 -0.000176916 -0.000354409 14 6 -0.000115054 -0.000026360 -0.000104602 15 1 -0.000009506 -0.000001760 -0.000006020 16 1 -0.000006164 0.000003906 -0.000036178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386548 RMS 0.000172996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420149601 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437132 -0.730639 -0.238701 2 6 0 -1.433267 0.737597 -0.238882 3 1 0 -2.014664 -1.179964 -1.052486 4 1 0 -2.007859 1.189754 -1.053179 5 6 0 2.139043 -0.668904 -0.429393 6 1 0 2.717997 -1.268839 0.258672 7 1 0 1.549535 -1.261485 -1.116727 8 6 0 -0.810778 -1.503357 0.652407 9 1 0 -0.223112 -1.116666 1.473470 10 1 0 -0.839251 -2.582536 0.620579 11 6 0 2.142513 0.658567 -0.428887 12 1 0 1.556113 1.254744 -1.115769 13 1 0 2.724594 1.254942 0.259634 14 6 0 -0.803503 1.507228 0.652493 15 1 0 -0.826288 2.586534 0.620394 16 1 0 -0.218484 1.117656 1.474083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468241 0.000000 3 H 1.094387 2.162640 0.000000 4 H 2.162641 1.094387 2.369728 0.000000 5 C 3.581788 3.843948 4.231160 4.586994 0.000000 6 H 4.219258 4.637493 4.911733 5.486288 1.080992 7 H 3.157991 3.696491 3.565710 4.320609 1.082174 8 C 1.335472 2.490735 2.112009 3.405125 3.250853 9 H 2.134102 2.799092 3.097438 3.858608 3.066130 10 H 2.127286 3.480634 2.479506 4.289206 3.692515 11 C 3.844467 3.581697 4.588158 4.230543 1.327475 12 H 3.697366 3.157969 4.322298 3.565115 2.123992 13 H 4.637978 4.219476 5.487349 4.911603 2.125749 14 C 2.490735 1.335472 3.405124 2.112009 3.816360 15 H 3.480634 2.127286 4.289204 2.479506 4.526932 16 H 2.799094 2.134102 3.858610 3.097437 3.517520 6 7 8 9 10 6 H 0.000000 7 H 1.804738 0.000000 8 C 3.558410 2.959630 0.000000 9 H 3.185752 3.142032 1.081215 0.000000 10 H 3.809303 3.235692 1.080024 1.804390 0.000000 11 C 2.125749 2.123992 3.816417 3.516617 4.527366 12 H 3.099602 2.516238 4.041750 3.936165 4.845348 13 H 2.523789 3.099602 4.501260 3.973273 5.249525 14 C 4.501401 4.041373 3.010594 2.809925 4.090045 15 H 5.249448 4.844520 4.090046 3.847760 5.169086 16 H 3.974356 3.936813 2.809924 2.234327 3.847758 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804739 0.000000 14 C 3.250942 2.959441 3.558857 0.000000 15 H 3.692131 3.234774 3.809469 1.080024 0.000000 16 H 3.066980 3.142503 3.186761 1.081214 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288876 2.1921612 1.6234511 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732054044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719215979163E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 -0.000307118 0.000000634 0.000060042 2 6 -0.000305881 0.000000885 0.000059044 3 1 -0.000041951 0.000000123 0.000016541 4 1 -0.000041535 0.000000082 0.000016210 5 6 0.000389122 -0.000001307 0.000027675 6 1 0.000103253 0.000000114 -0.000059057 7 1 -0.000037594 0.000000848 0.000063629 8 6 -0.000103484 0.000000813 -0.000084022 9 1 0.000007525 -0.000000035 -0.000018612 10 1 -0.000009940 0.000000039 -0.000005996 11 6 0.000389065 -0.000000668 0.000027752 12 1 -0.000037609 -0.000000691 0.000063641 13 1 0.000103241 -0.000000604 -0.000059044 14 6 -0.000104365 -0.000000252 -0.000083422 15 1 -0.000009858 0.000000013 -0.000006072 16 1 0.000007130 0.000000006 -0.000018308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389122 RMS 0.000109851 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 = 0.0007625651 Magnitude of analytic gradient = 0.0007610679 Magnitude of difference = 0.0000048460 Angle between gradients (degrees)= 0.3466 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.692973612 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14360 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449443 -0.730611 -0.236219 2 6 0 -1.445521 0.737630 -0.236446 3 1 0 -2.034966 -1.179909 -1.044361 4 1 0 -2.027932 1.189797 -1.045233 5 6 0 2.154350 -0.668934 -0.428232 6 1 0 2.764942 -1.268989 0.233198 7 1 0 1.533338 -1.261304 -1.088961 8 6 0 -0.814639 -1.503334 0.648919 9 1 0 -0.218942 -1.116689 1.464304 10 1 0 -0.843721 -2.582525 0.617592 11 6 0 2.157817 0.658520 -0.427722 12 1 0 1.539909 1.254632 -1.087995 13 1 0 2.771534 1.254869 0.234167 14 6 0 -0.807404 1.507226 0.649033 15 1 0 -0.830712 2.586547 0.617366 16 1 0 -0.214530 1.117661 1.465081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468246 0.000000 3 H 1.094440 2.162666 0.000000 4 H 2.162665 1.094438 2.369716 0.000000 5 C 3.609432 3.869661 4.265100 4.618123 0.000000 6 H 4.274488 4.687759 4.967818 5.536394 1.081840 7 H 3.147346 3.687291 3.569511 4.323477 1.083107 8 C 1.335495 2.490743 2.112108 3.405171 3.266706 9 H 2.134237 2.799204 3.097634 3.858769 3.068337 10 H 2.127318 3.480657 2.479614 4.289261 3.707291 11 C 3.870231 3.609279 4.619469 4.264279 1.327459 12 H 3.688217 3.147256 4.325347 3.568687 2.124366 13 H 4.688287 4.274642 5.537618 4.967491 2.126195 14 C 2.490743 1.335494 3.405170 2.112105 3.829903 15 H 3.480657 2.127318 4.289260 2.479613 4.538946 16 H 2.799204 2.134234 3.858771 3.097629 3.519680 6 7 8 9 10 6 H 0.000000 7 H 1.806934 0.000000 8 C 3.611252 2.931177 0.000000 9 H 3.231468 3.100090 1.081296 0.000000 10 H 3.859480 3.210663 1.080037 1.804424 0.000000 11 C 2.126196 2.124367 3.829917 3.518538 4.539415 12 H 3.100794 2.515945 4.020839 3.902685 4.828509 13 H 2.523867 3.100794 4.543163 4.010046 5.286082 14 C 4.543341 4.020504 3.010569 2.809962 4.090033 15 H 5.285970 4.827654 4.090035 3.847795 5.169089 16 H 4.011346 3.903543 2.809959 2.234355 3.847791 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806935 0.000000 14 C 3.266839 2.931032 3.611729 0.000000 15 H 3.706859 3.209689 3.859583 1.080037 0.000000 16 H 3.069453 3.100809 3.232731 1.081293 1.804419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403799 2.1661458 1.6073290 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247061429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467643795E-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=4.91D-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=9.26D-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 -0.000274929 -0.000024821 0.000079732 2 6 -0.000273613 0.000025306 0.000077980 3 1 -0.000026316 0.000005183 0.000036057 4 1 -0.000026417 -0.000004719 0.000034844 5 6 0.000357713 -0.000286260 0.000038396 6 1 -0.000185982 0.000194834 -0.000372655 7 1 0.000247658 0.000189684 0.000374817 8 6 -0.000103069 0.000029814 -0.000111179 9 1 -0.000006651 -0.000004314 -0.000038540 10 1 -0.000008374 0.000001980 -0.000006290 11 6 0.000359058 0.000284441 0.000038661 12 1 0.000246693 -0.000191337 0.000374767 13 1 -0.000186960 -0.000193492 -0.000372730 14 6 -0.000103996 -0.000028528 -0.000110074 15 1 -0.000008334 -0.000001855 -0.000006463 16 1 -0.000006481 0.000004083 -0.000037325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374817 RMS 0.000179124 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462196084 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449002 -0.730613 -0.236378 2 6 0 -1.445082 0.737630 -0.236604 3 1 0 -2.034141 -1.179913 -1.044741 4 1 0 -2.027116 1.189798 -1.045609 5 6 0 2.153896 -0.668934 -0.428159 6 1 0 2.765435 -1.268978 0.231023 7 1 0 1.531945 -1.261278 -1.086665 8 6 0 -0.814595 -1.503332 0.648995 9 1 0 -0.219310 -1.116686 1.464627 10 1 0 -0.843645 -2.582524 0.617653 11 6 0 2.157363 0.658522 -0.427650 12 1 0 1.538517 1.254611 -1.085699 13 1 0 2.772026 1.254857 0.231993 14 6 0 -0.807359 1.507224 0.649108 15 1 0 -0.830638 2.586546 0.617427 16 1 0 -0.214890 1.117660 1.465400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468248 0.000000 3 H 1.094399 2.162648 0.000000 4 H 2.162649 1.094399 2.369722 0.000000 5 C 3.608525 3.868818 4.263910 4.617032 0.000000 6 H 4.274316 4.687601 4.967035 5.535694 1.080997 7 H 3.144938 3.685231 3.567260 4.321617 1.082277 8 C 1.335460 2.490724 2.112022 3.405119 3.266255 9 H 2.134154 2.799141 3.097505 3.858667 3.068425 10 H 2.127299 3.480647 2.479547 4.289226 3.706859 11 C 3.869386 3.608374 4.618371 4.263096 1.327460 12 H 3.686153 3.144851 4.323479 3.566447 2.123930 13 H 4.688127 4.274471 5.536912 4.966715 2.125760 14 C 2.490724 1.335460 3.405118 2.112021 3.829516 15 H 3.480647 2.127299 4.289223 2.479547 4.538595 16 H 2.799142 2.134154 3.858669 3.097504 3.519749 6 7 8 9 10 6 H 0.000000 7 H 1.804953 0.000000 8 C 3.611958 2.928712 0.000000 9 H 3.233214 3.097885 1.081256 0.000000 10 H 3.860096 3.208398 1.080038 1.804394 0.000000 11 C 2.125761 2.123930 3.829532 3.518615 4.539062 12 H 3.099611 2.515898 4.019024 3.900919 4.826977 13 H 2.523844 3.099612 4.543715 4.011446 5.286521 14 C 4.543891 4.018688 3.010564 2.809942 4.090030 15 H 5.286409 4.826125 4.090031 3.847778 5.169086 16 H 4.012738 3.901771 2.809940 2.234351 3.847775 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804954 0.000000 14 C 3.266386 2.928566 3.612433 0.000000 15 H 3.706429 3.207426 3.860200 1.080038 0.000000 16 H 3.069532 3.098596 3.234468 1.081254 1.804392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405619 2.1670270 1.6077885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1372952219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450150911E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000291510 0.000000550 0.000057721 2 6 -0.000289961 0.000000888 0.000056456 3 1 -0.000040301 0.000000128 0.000016364 4 1 -0.000039785 0.000000069 0.000015946 5 6 0.000361952 -0.000001435 0.000033221 6 1 0.000098783 0.000000269 -0.000063329 7 1 -0.000037648 0.000001002 0.000068689 8 6 -0.000090877 0.000000544 -0.000087260 9 1 0.000008133 -0.000000091 -0.000018813 10 1 -0.000008786 0.000000015 -0.000006349 11 6 0.000361858 -0.000000402 0.000033348 12 1 -0.000037671 -0.000000849 0.000068711 13 1 0.000098764 -0.000000733 -0.000063308 14 6 -0.000091922 -0.000000044 -0.000086519 15 1 -0.000008680 0.000000032 -0.000006446 16 1 0.000007650 0.000000058 -0.000018432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361952 RMS 0.000103697 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 = 0.0007206399 Magnitude of analytic gradient = 0.0007184308 Magnitude of difference = 0.0000063872 Angle between gradients (degrees)= 0.4772 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765749560 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40483 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461176 -0.730586 -0.233880 2 6 0 -1.457181 0.737663 -0.234165 3 1 0 -2.054361 -1.179857 -1.036448 4 1 0 -2.047040 1.189839 -1.037550 5 6 0 2.168838 -0.668964 -0.426834 6 1 0 2.811570 -1.269130 0.203405 7 1 0 1.515847 -1.261092 -1.056483 8 6 0 -0.818221 -1.503319 0.645333 9 1 0 -0.214898 -1.116731 1.455174 10 1 0 -0.847855 -2.582524 0.614468 11 6 0 2.172300 0.658476 -0.426318 12 1 0 1.522407 1.254491 -1.055503 13 1 0 2.818151 1.254790 0.204388 14 6 0 -0.811033 1.507231 0.645480 15 1 0 -0.834786 2.586569 0.614187 16 1 0 -0.210753 1.117688 1.456159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468254 0.000000 3 H 1.094454 2.162675 0.000000 4 H 2.162674 1.094451 2.369708 0.000000 5 C 3.635661 3.894064 4.297447 4.647768 0.000000 6 H 4.328696 4.737185 5.022200 5.585033 1.081899 7 H 3.133812 3.675612 3.571188 4.324533 1.083268 8 C 1.335485 2.490740 2.112121 3.405171 3.281495 9 H 2.134295 2.799270 3.097707 3.858845 3.069959 10 H 2.127330 3.480675 2.479649 4.289281 3.721083 11 C 3.894698 3.635427 4.649343 4.296368 1.327445 12 H 3.676596 3.133632 4.326624 3.570077 2.124330 13 H 4.737767 4.328766 5.586462 5.021625 2.126236 14 C 2.490740 1.335484 3.405171 2.112117 3.842566 15 H 3.480675 2.127330 4.289280 2.479647 4.550162 16 H 2.799269 2.134292 3.858846 3.097699 3.521398 6 7 8 9 10 6 H 0.000000 7 H 1.807285 0.000000 8 C 3.664086 2.898745 0.000000 9 H 3.278668 3.053643 1.081337 0.000000 10 H 3.909650 3.182035 1.080053 1.804430 0.000000 11 C 2.126237 2.124330 3.842526 3.519955 4.550676 12 H 3.100880 2.515591 3.997110 3.865801 4.809327 13 H 2.523929 3.100879 4.585281 4.048205 5.322851 14 C 4.585506 3.996831 3.010558 2.810010 4.090038 15 H 5.322694 4.808441 4.090040 3.847850 5.169109 16 H 4.049782 3.866925 2.810006 2.234423 3.847845 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807285 0.000000 14 C 3.281678 2.898648 3.664597 0.000000 15 H 3.720586 3.180983 3.909670 1.080053 0.000000 16 H 3.071406 3.054669 3.280242 1.081333 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526270 2.1420856 1.5921549 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968350006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728008007E-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=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-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 -0.000259668 -0.000025370 0.000078001 2 6 -0.000258081 0.000025526 0.000075782 3 1 -0.000024002 0.000005219 0.000035676 4 1 -0.000024160 -0.000004669 0.000034130 5 6 0.000338793 -0.000304046 0.000040154 6 1 -0.000226195 0.000207585 -0.000379748 7 1 0.000284334 0.000201136 0.000380824 8 6 -0.000098215 0.000030133 -0.000110416 9 1 -0.000007229 -0.000004268 -0.000037797 10 1 -0.000007824 0.000001952 -0.000006303 11 6 0.000340116 0.000302326 0.000040479 12 1 0.000283346 -0.000203054 0.000380835 13 1 -0.000227206 -0.000205968 -0.000379783 14 6 -0.000099259 -0.000028659 -0.000109044 15 1 -0.000007771 -0.000001810 -0.000006526 16 1 -0.000006980 0.000003967 -0.000036265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380835 RMS 0.000184073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511737542 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460673 -0.730588 -0.234067 2 6 0 -1.456682 0.737662 -0.234351 3 1 0 -2.053415 -1.179862 -1.036905 4 1 0 -2.046108 1.189840 -1.038000 5 6 0 2.168331 -0.668964 -0.426758 6 1 0 2.811984 -1.269117 0.201008 7 1 0 1.514434 -1.261067 -1.053969 8 6 0 -0.818181 -1.503317 0.645432 9 1 0 -0.215333 -1.116729 1.455572 10 1 0 -0.847779 -2.582523 0.614547 11 6 0 2.171793 0.658478 -0.426242 12 1 0 1.520993 1.254471 -1.052989 13 1 0 2.818565 1.254777 0.201991 14 6 0 -0.810991 1.507229 0.645579 15 1 0 -0.834713 2.586568 0.614268 16 1 0 -0.211175 1.117688 1.456552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468256 0.000000 3 H 1.094413 2.162656 0.000000 4 H 2.162657 1.094413 2.369713 0.000000 5 C 3.634638 3.893114 4.296095 4.646532 0.000000 6 H 4.328384 4.736899 5.021206 5.584144 1.081002 7 H 3.131279 3.673448 3.568813 4.322575 1.082386 8 C 1.335449 2.490721 2.112034 3.405120 3.281004 9 H 2.134211 2.799206 3.097576 3.858743 3.070100 10 H 2.127310 3.480664 2.479580 4.289246 3.720611 11 C 3.893744 3.634408 4.648094 4.295029 1.327446 12 H 3.674428 3.131103 4.324653 3.567717 2.123867 13 H 4.737479 4.328457 5.585564 5.020641 2.125773 14 C 2.490720 1.335449 3.405118 2.112034 3.842145 15 H 3.480664 2.127311 4.289242 2.479580 4.549779 16 H 2.799207 2.134211 3.858745 3.097575 3.521509 6 7 8 9 10 6 H 0.000000 7 H 1.805178 0.000000 8 C 3.664759 2.896159 0.000000 9 H 3.280519 3.051348 1.081297 0.000000 10 H 3.910232 3.179660 1.080054 1.804401 0.000000 11 C 2.125773 2.123868 3.842106 3.520078 4.550290 12 H 3.099623 2.515546 3.995217 3.863974 4.807731 13 H 2.523904 3.099624 4.585809 4.049697 5.323266 14 C 4.586032 3.994937 3.010554 2.809992 4.090035 15 H 5.323109 4.806849 4.090037 3.847835 5.169108 16 H 4.051261 3.865089 2.809989 2.234421 3.847830 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805179 0.000000 14 C 3.281185 2.896060 3.665267 0.000000 15 H 3.720117 3.178613 3.910253 1.080054 0.000000 16 H 3.071534 3.052361 3.282079 1.081295 1.804398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527810 2.1430464 1.5926646 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0103950177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708446943E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276984 0.000000469 0.000055642 2 6 -0.000275061 0.000000891 0.000054047 3 1 -0.000038253 0.000000129 0.000015841 4 1 -0.000037617 0.000000057 0.000015315 5 6 0.000343278 -0.000001623 0.000033554 6 1 0.000092360 0.000000464 -0.000065788 7 1 -0.000034308 0.000001144 0.000071036 8 6 -0.000085792 0.000000339 -0.000085473 9 1 0.000007627 -0.000000140 -0.000018225 10 1 -0.000008247 -0.000000004 -0.000006301 11 6 0.000343116 -0.000000124 0.000033780 12 1 -0.000034344 -0.000001011 0.000071075 13 1 0.000092330 -0.000000892 -0.000065751 14 6 -0.000087031 0.000000142 -0.000084576 15 1 -0.000008111 0.000000049 -0.000006426 16 1 0.000007037 0.000000111 -0.000017750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343278 RMS 0.000098755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870950 Magnitude of analytic gradient = 0.0006841974 Magnitude of difference = 0.0000079449 Angle between gradients (degrees)= 0.6182 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822076622 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66604 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472809 -0.730562 -0.231530 2 6 0 -1.468720 0.737696 -0.231893 3 1 0 -2.073455 -1.179806 -1.028563 4 1 0 -2.065765 1.189880 -1.029965 5 6 0 2.183314 -0.668994 -0.425464 6 1 0 2.856720 -1.269265 0.171807 7 1 0 1.499843 -1.260887 -1.022332 8 6 0 -0.821886 -1.503311 0.641771 9 1 0 -0.211190 -1.116794 1.446150 10 1 0 -0.852038 -2.582531 0.611334 11 6 0 2.186766 0.658432 -0.424934 12 1 0 1.506382 1.254348 -1.021325 13 1 0 2.863283 1.254714 0.172816 14 6 0 -0.814758 1.507243 0.641961 15 1 0 -0.838889 2.586599 0.610979 16 1 0 -0.207385 1.117737 1.447406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468264 0.000000 3 H 1.094467 2.162684 0.000000 4 H 2.162682 1.094464 2.369700 0.000000 5 C 3.661780 3.918367 4.329519 4.677126 0.000000 6 H 4.381518 4.785426 5.074989 5.632274 1.081912 7 H 3.121422 3.664901 3.574223 4.326648 1.083384 8 C 1.335475 2.490742 2.112130 3.405174 3.296407 9 H 2.134354 2.799347 3.097774 3.858930 3.071988 10 H 2.127337 3.480695 2.479669 4.289299 3.734961 11 C 3.919081 3.661438 4.678992 4.328108 1.327431 12 H 3.665954 3.121116 4.329017 3.572739 2.124272 13 H 4.786075 4.381478 5.633967 5.074091 2.126253 14 C 2.490741 1.335474 3.405173 2.112125 3.855365 15 H 3.480695 2.127338 4.289297 2.479666 4.561449 16 H 2.799345 2.134349 3.858931 3.097765 3.523563 6 7 8 9 10 6 H 0.000000 7 H 1.807527 0.000000 8 C 3.715883 2.866781 0.000000 9 H 3.325548 3.006958 1.081375 0.000000 10 H 3.958881 3.153879 1.080070 1.804436 0.000000 11 C 2.126254 2.124272 3.855254 3.521729 4.562020 12 H 3.100903 2.515244 3.973840 3.828942 4.790549 13 H 2.523988 3.100902 4.626780 4.086296 5.359138 14 C 4.627072 3.973638 3.010563 2.810087 4.090059 15 H 5.358927 4.789627 4.090062 3.847940 5.169147 16 H 4.088236 3.830416 2.810081 2.234535 3.847932 11 12 13 14 15 11 C 0.000000 12 H 1.083384 0.000000 13 H 1.081912 1.807527 0.000000 14 C 3.296649 2.866734 3.716430 0.000000 15 H 3.734373 3.152714 3.958786 1.080070 0.000000 16 H 3.073854 3.008370 3.327514 1.081369 1.804429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650532 2.1184103 1.5771615 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717041907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000402 -0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018106658E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=4.92D-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=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-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 -0.000245076 -0.000024626 0.000075013 2 6 -0.000243160 0.000024410 0.000072223 3 1 -0.000021890 0.000005015 0.000033969 4 1 -0.000022113 -0.000004362 0.000032029 5 6 0.000325960 -0.000306421 0.000036968 6 1 -0.000252390 0.000209801 -0.000366428 7 1 0.000307629 0.000202136 0.000365824 8 6 -0.000098500 0.000029037 -0.000103648 9 1 -0.000008066 -0.000004015 -0.000035341 10 1 -0.000007760 0.000001849 -0.000005936 11 6 0.000327091 0.000304768 0.000037380 12 1 0.000306713 -0.000204290 0.000365949 13 1 -0.000253345 -0.000207946 -0.000366374 14 6 -0.000099676 -0.000027305 -0.000101971 15 1 -0.000007690 -0.000001686 -0.000006220 16 1 -0.000007727 0.000003635 -0.000033439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366428 RMS 0.000182858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553018504 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472268 -0.730564 -0.231739 2 6 0 -1.468184 0.737695 -0.232100 3 1 0 -2.072436 -1.179811 -1.029077 4 1 0 -2.064765 1.189880 -1.030468 5 6 0 2.182769 -0.668993 -0.425379 6 1 0 2.857081 -1.269251 0.169239 7 1 0 1.498415 -1.260865 -1.019640 8 6 0 -0.821845 -1.503310 0.641882 9 1 0 -0.211661 -1.116793 1.446599 10 1 0 -0.851957 -2.582531 0.611419 11 6 0 2.186221 0.658434 -0.424850 12 1 0 1.504954 1.254330 -1.018633 13 1 0 2.863644 1.254701 0.170248 14 6 0 -0.814714 1.507242 0.642071 15 1 0 -0.838813 2.586599 0.611068 16 1 0 -0.207838 1.117739 1.447846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468265 0.000000 3 H 1.094428 2.162666 0.000000 4 H 2.162667 1.094428 2.369705 0.000000 5 C 3.660681 3.917345 4.328066 4.675799 0.000000 6 H 4.381122 4.785063 5.073864 5.631269 1.081007 7 H 3.118809 3.662674 3.571784 4.324642 1.082496 8 C 1.335440 2.490723 2.112045 3.405126 3.295882 9 H 2.134273 2.799287 3.097649 3.858834 3.072153 10 H 2.127318 3.480685 2.479601 4.289264 3.734454 11 C 3.918055 3.660344 4.677649 4.326673 1.327432 12 H 3.663722 3.118509 4.326994 3.570320 2.123807 13 H 4.785708 4.381086 5.632950 5.072981 2.125785 14 C 2.490723 1.335440 3.405123 2.112045 3.854913 15 H 3.480684 2.127319 4.289260 2.479601 4.561037 16 H 2.799288 2.134273 3.858835 3.097648 3.523689 6 7 8 9 10 6 H 0.000000 7 H 1.805402 0.000000 8 C 3.716540 2.864096 0.000000 9 H 3.327472 3.004572 1.081337 0.000000 10 H 3.959443 3.151414 1.080071 1.804410 0.000000 11 C 2.125785 2.123808 3.854804 3.521873 4.561605 12 H 3.099637 2.515204 3.971886 3.827056 4.788905 13 H 2.523961 3.099638 4.627299 4.087855 5.359541 14 C 4.627586 3.971683 3.010560 2.810071 4.090058 15 H 5.359331 4.787988 4.090061 3.847928 5.169148 16 H 4.089778 3.828517 2.810067 2.234535 3.847921 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 3.296120 2.864046 3.717083 0.000000 15 H 3.733869 3.150255 3.959351 1.080071 0.000000 16 H 3.073999 3.005966 3.329417 1.081334 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651838 2.1194187 1.5777027 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857347057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998386920E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000262235 0.000000400 0.000053412 2 6 -0.000259858 0.000000878 0.000051409 3 1 -0.000035720 0.000000124 0.000014918 4 1 -0.000034939 0.000000048 0.000014262 5 6 0.000330415 -0.000001845 0.000029135 6 1 0.000084108 0.000000672 -0.000065688 7 1 -0.000028169 0.000001249 0.000070033 8 6 -0.000086740 0.000000210 -0.000078790 9 1 0.000006162 -0.000000174 -0.000016848 10 1 -0.000008201 -0.000000015 -0.000005858 11 6 0.000330139 0.000000155 0.000029538 12 1 -0.000028226 -0.000001150 0.000070103 13 1 0.000084059 -0.000001058 -0.000065623 14 6 -0.000088211 0.000000291 -0.000077722 15 1 -0.000008027 0.000000061 -0.000006020 16 1 0.000005444 0.000000154 -0.000016261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330415 RMS 0.000094334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568948 Magnitude of analytic gradient = 0.0006535670 Magnitude of difference = 0.0000090734 Angle between gradients (degrees)= 0.7381 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856012950 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92718 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484436 -0.730539 -0.229159 2 6 0 -1.480224 0.737730 -0.229625 3 1 0 -2.092168 -1.179759 -1.020833 4 1 0 -2.083996 1.189921 -1.022632 5 6 0 2.198152 -0.669025 -0.424298 6 1 0 2.900050 -1.269389 0.139068 7 1 0 1.486418 -1.260704 -0.987527 8 6 0 -0.825926 -1.503307 0.638400 9 1 0 -0.208278 -1.116871 1.437538 10 1 0 -0.856557 -2.582542 0.608352 11 6 0 2.201587 0.658387 -0.423744 12 1 0 1.492921 1.254213 -0.986470 13 1 0 2.906582 1.254638 0.140123 14 6 0 -0.818872 1.507263 0.638644 15 1 0 -0.843301 2.586637 0.607897 16 1 0 -0.204914 1.117808 1.439148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468275 0.000000 3 H 1.094480 2.162695 0.000000 4 H 2.162693 1.094476 2.369695 0.000000 5 C 3.688267 3.943008 4.361600 4.706429 0.000000 6 H 4.432795 4.832315 5.125978 5.677894 1.081887 7 H 3.111619 3.656381 3.579657 4.330665 1.083455 8 C 1.335464 2.490747 2.112134 3.405179 3.312159 9 H 2.134411 2.799433 3.097836 3.859021 3.075371 10 H 2.127339 3.480714 2.479673 4.289312 3.749555 11 C 3.943824 3.687779 4.708677 4.359750 1.327417 12 H 3.657515 3.111135 4.333390 3.577678 2.124201 13 H 4.833046 4.432604 5.679930 5.124652 2.126246 14 C 2.490746 1.335462 3.405178 2.112128 3.868916 15 H 3.480715 2.127340 4.289309 2.479671 4.573314 16 H 2.799430 2.134404 3.859022 3.097824 3.527028 6 7 8 9 10 6 H 0.000000 7 H 1.807663 0.000000 8 C 3.766556 2.837152 0.000000 9 H 3.372091 2.962031 1.081408 0.000000 10 H 4.007081 3.127877 1.080088 1.804442 0.000000 11 C 2.126248 2.124201 3.868709 3.524679 4.573958 12 H 3.100873 2.514926 3.952362 3.793670 4.773279 13 H 2.524036 3.100871 4.667563 4.124281 5.394850 14 C 4.667950 3.952270 3.010578 2.810184 4.090091 15 H 5.394573 4.772316 4.090095 3.848055 5.169197 16 H 4.126708 3.795613 2.810177 2.234681 3.848045 11 12 13 14 15 11 C 0.000000 12 H 1.083456 0.000000 13 H 1.081886 1.807664 0.000000 14 C 3.312466 2.837149 3.767141 0.000000 15 H 3.748836 3.126546 4.006826 1.080088 0.000000 16 H 3.077773 2.963929 3.374551 1.081400 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772729 2.0944503 1.5620376 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431385369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000404 -0.000001 -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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347870524E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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=9.18D-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=1.53D-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 -0.000230185 -0.000022613 0.000070459 2 6 -0.000227860 0.000021976 0.000066966 3 1 -0.000019982 0.000004587 0.000031001 4 1 -0.000020272 -0.000003813 0.000028593 5 6 0.000316206 -0.000295678 0.000029647 6 1 -0.000263969 0.000202947 -0.000337402 7 1 0.000316524 0.000194341 0.000335003 8 6 -0.000101900 0.000026579 -0.000091634 9 1 -0.000008888 -0.000003578 -0.000031422 10 1 -0.000008022 0.000001679 -0.000005230 11 6 0.000316948 0.000294069 0.000030196 12 1 0.000315787 -0.000196730 0.000335308 13 1 -0.000264766 -0.000200862 -0.000337199 14 6 -0.000103233 -0.000024523 -0.000089610 15 1 -0.000007931 -0.000001491 -0.000005589 16 1 -0.000008457 0.000003110 -0.000029088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337402 RMS 0.000175889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579984960 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483891 -0.730541 -0.229378 2 6 0 -1.479686 0.737729 -0.229841 3 1 0 -2.091147 -1.179764 -1.021368 4 1 0 -2.083000 1.189921 -1.023152 5 6 0 2.197596 -0.669024 -0.424201 6 1 0 2.900370 -1.269374 0.136403 7 1 0 1.485014 -1.260687 -0.984723 8 6 0 -0.825877 -1.503307 0.638510 9 1 0 -0.208744 -1.116872 1.437999 10 1 0 -0.856468 -2.582544 0.608431 11 6 0 2.201032 0.658389 -0.423647 12 1 0 1.491517 1.254199 -0.983666 13 1 0 2.906902 1.254625 0.137458 14 6 0 -0.818820 1.507263 0.638751 15 1 0 -0.843217 2.586638 0.607979 16 1 0 -0.205355 1.117811 1.439595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468276 0.000000 3 H 1.094444 2.162678 0.000000 4 H 2.162679 1.094444 2.369699 0.000000 5 C 3.687152 3.941971 4.360135 4.705095 0.000000 6 H 4.432367 4.831924 5.124813 5.676854 1.081013 7 H 3.109018 3.654170 3.577264 4.328704 1.082600 8 C 1.335432 2.490731 2.112056 3.405136 3.311612 9 H 2.134338 2.799380 3.097722 3.858936 3.075521 10 H 2.127322 3.480705 2.479610 4.289281 3.749025 11 C 3.942781 3.686671 4.707321 4.358310 1.327418 12 H 3.655296 3.108543 4.331405 3.575313 2.123755 13 H 4.832650 4.432182 5.678874 5.123507 2.125794 14 C 2.490729 1.335432 3.405132 2.112056 3.868444 15 H 3.480705 2.127322 4.289275 2.479611 4.572885 16 H 2.799380 2.134337 3.858937 3.097720 3.527137 6 7 8 9 10 6 H 0.000000 7 H 1.805612 0.000000 8 C 3.767195 2.834426 0.000000 9 H 3.374018 2.959574 1.081373 0.000000 10 H 4.007624 3.125377 1.080089 1.804418 0.000000 11 C 2.125794 2.123756 3.868241 3.524811 4.573525 12 H 3.099652 2.514895 3.950393 3.791744 4.771624 13 H 2.524008 3.099653 4.668070 4.125851 5.395241 14 C 4.668451 3.950299 3.010578 2.810173 4.090092 15 H 5.394966 4.770668 4.090096 3.848048 5.169199 16 H 4.128255 3.793668 2.810168 2.234686 3.848039 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 3.311915 2.834420 3.767774 0.000000 15 H 3.748313 3.124054 4.007373 1.080090 0.000000 16 H 3.077896 2.961447 3.376451 1.081370 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773932 2.0954589 1.5625818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7570607946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329666705E-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 -0.000246254 0.000000351 0.000050667 2 6 -0.000243314 0.000000836 0.000048150 3 1 -0.000032717 0.000000111 0.000013609 4 1 -0.000031755 0.000000043 0.000012790 5 6 0.000320333 -0.000002007 0.000021091 6 1 0.000074678 0.000000824 -0.000062837 7 1 -0.000020413 0.000001266 0.000065719 8 6 -0.000091606 0.000000164 -0.000068044 9 1 0.000004029 -0.000000184 -0.000014806 10 1 -0.000008483 -0.000000018 -0.000005074 11 6 0.000319877 0.000000348 0.000021776 12 1 -0.000020501 -0.000001209 0.000065838 13 1 0.000074599 -0.000001162 -0.000062727 14 6 -0.000093363 0.000000389 -0.000066785 15 1 -0.000008263 0.000000068 -0.000005284 16 1 0.000003153 0.000000179 -0.000014083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320333 RMS 0.000089950 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 = 0.0006264640 Magnitude of analytic gradient = 0.0006231946 Magnitude of difference = 0.0000093223 Angle between gradients (degrees)= 0.8006 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872902931 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18825 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496121 -0.730517 -0.226764 2 6 0 -1.491746 0.737763 -0.227371 3 1 0 -2.110427 -1.179717 -1.013376 4 1 0 -2.101613 1.189961 -1.015711 5 6 0 2.213642 -0.669059 -0.423486 6 1 0 2.941344 -1.269500 0.105924 7 1 0 1.476359 -1.260556 -0.953091 8 6 0 -0.830566 -1.503302 0.635368 9 1 0 -0.206522 -1.116953 1.429599 10 1 0 -0.861643 -2.582553 0.605673 11 6 0 2.217048 0.658340 -0.422889 12 1 0 1.482802 1.254091 -0.951946 13 1 0 2.947820 1.254558 0.107061 14 6 0 -0.823610 1.507286 0.635679 15 1 0 -0.848240 2.586679 0.605077 16 1 0 -0.203741 1.117894 1.431679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468287 0.000000 3 H 1.094492 2.162707 0.000000 4 H 2.162705 1.094487 2.369696 0.000000 5 C 3.715483 3.968313 4.393895 4.735832 0.000000 6 H 4.482442 4.877753 5.175064 5.721751 1.081830 7 H 3.105500 3.650972 3.588203 4.337146 1.083483 8 C 1.335451 2.490752 2.112133 3.405185 3.329314 9 H 2.134464 2.799522 3.097890 3.859114 3.080864 10 H 2.127334 3.480731 2.479663 4.289321 3.765369 11 C 3.969259 3.714793 4.738583 4.391457 1.327404 12 H 3.652196 3.104760 4.340333 3.585555 2.124124 13 H 4.878584 4.482038 5.724242 5.173158 2.126218 14 C 2.490751 1.335450 3.405183 2.112126 3.883711 15 H 3.480732 2.127336 4.289317 2.479660 4.586163 16 H 2.799518 2.134456 3.859114 3.097875 3.532503 6 7 8 9 10 6 H 0.000000 7 H 1.807699 0.000000 8 C 3.816056 2.811411 0.000000 9 H 3.418252 2.920603 1.081434 0.000000 10 H 4.054204 3.105426 1.080107 1.804445 0.000000 11 C 2.126221 2.124123 3.883369 3.529457 4.586902 12 H 3.100798 2.514655 3.933758 3.761305 4.758407 13 H 2.524066 3.100794 4.707558 4.162096 5.429921 14 C 4.708085 3.933827 3.010596 2.810291 4.090126 15 H 5.429569 4.757401 4.090131 3.848185 5.169249 16 H 4.165193 3.763893 2.810282 2.234849 3.848172 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081828 1.807699 0.000000 14 C 3.329696 2.811440 3.816673 0.000000 15 H 3.764465 3.103847 4.053720 1.080107 0.000000 16 H 3.083964 2.923123 3.421349 1.081425 1.804434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889227 2.0697303 1.5465669 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062075488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725772313E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-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=1.52D-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 -0.000214209 -0.000019691 0.000064428 2 6 -0.000211339 0.000018565 0.000060044 3 1 -0.000018203 0.000004016 0.000027164 4 1 -0.000018553 -0.000003096 0.000024183 5 6 0.000306129 -0.000273691 0.000019827 6 1 -0.000260228 0.000188208 -0.000297359 7 1 0.000309959 0.000179148 0.000293521 8 6 -0.000105942 0.000023178 -0.000076238 9 1 -0.000009496 -0.000003039 -0.000026667 10 1 -0.000008398 0.000001473 -0.000004288 11 6 0.000306244 0.000272108 0.000020582 12 1 0.000309528 -0.000181801 0.000294081 13 1 -0.000260741 -0.000185870 -0.000296930 14 6 -0.000107499 -0.000020722 -0.000073792 15 1 -0.000008276 -0.000001257 -0.000004744 16 1 -0.000008977 0.000002471 -0.000023810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309959 RMS 0.000163740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587855906 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495602 -0.730518 -0.226981 2 6 0 -1.491235 0.737763 -0.227583 3 1 0 -2.109463 -1.179721 -1.013897 4 1 0 -2.100681 1.189961 -1.016212 5 6 0 2.213101 -0.669058 -0.423377 6 1 0 2.941641 -1.269485 0.103235 7 1 0 1.475007 -1.260545 -0.950242 8 6 0 -0.830509 -1.503303 0.635464 9 1 0 -0.206947 -1.116956 1.430035 10 1 0 -0.861544 -2.582556 0.605734 11 6 0 2.216508 0.658341 -0.422781 12 1 0 1.481451 1.254081 -0.949097 13 1 0 2.948119 1.254546 0.104371 14 6 0 -0.823547 1.507287 0.635772 15 1 0 -0.848149 2.586681 0.605143 16 1 0 -0.204135 1.117899 1.432097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468288 0.000000 3 H 1.094461 2.162692 0.000000 4 H 2.162694 1.094460 2.369699 0.000000 5 C 3.714408 3.967315 4.392500 4.734567 0.000000 6 H 4.482037 4.877384 5.173944 5.720756 1.081019 7 H 3.102992 3.648844 3.585947 4.335306 1.082694 8 C 1.335424 2.490739 2.112065 3.405149 3.328764 9 H 2.134401 2.799478 3.097791 3.859044 3.080970 10 H 2.127319 3.480724 2.479608 4.289295 3.764835 11 C 3.968253 3.713727 4.737290 4.390091 1.327404 12 H 3.650059 3.102261 4.338462 3.583334 2.123713 13 H 4.878210 4.481642 5.723226 5.172065 2.125800 14 C 2.490738 1.335424 3.405143 2.112065 3.883234 15 H 3.480724 2.127320 4.289288 2.479609 4.585732 16 H 2.799477 2.134400 3.859043 3.097789 3.532567 6 7 8 9 10 6 H 0.000000 7 H 1.805799 0.000000 8 C 3.816681 2.808701 0.000000 9 H 3.420127 2.918100 1.081405 0.000000 10 H 4.054736 3.102942 1.080108 1.804425 0.000000 11 C 2.125800 2.123715 3.882898 3.529552 4.586465 12 H 3.099668 2.514634 3.931813 3.759357 4.756774 13 H 2.524039 3.099669 4.708059 4.163634 5.430308 14 C 4.708578 3.931881 3.010598 2.810285 4.090130 15 H 5.429957 4.755778 4.090134 3.848183 5.169254 16 H 4.166700 3.761922 2.810279 2.234858 3.848172 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 3.329141 2.808726 3.817293 0.000000 15 H 3.763940 3.101374 4.054257 1.080108 0.000000 16 H 3.084036 2.920587 3.423190 1.081400 1.804418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890456 2.0706940 1.5470871 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6194886927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710270304E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000228452 0.000000324 0.000047189 2 6 -0.000224788 0.000000764 0.000044006 3 1 -0.000029369 0.000000092 0.000012016 4 1 -0.000028172 0.000000042 0.000010989 5 6 0.000309758 -0.000002086 0.000011263 6 1 0.000064972 0.000000900 -0.000057845 7 1 -0.000012499 0.000001204 0.000059036 8 6 -0.000097645 0.000000208 -0.000054899 9 1 0.000001641 -0.000000171 -0.000012373 10 1 -0.000008882 -0.000000011 -0.000004069 11 6 0.000309042 0.000000441 0.000012360 12 1 -0.000012629 -0.000001194 0.000059224 13 1 0.000064851 -0.000001189 -0.000057670 14 6 -0.000099783 0.000000425 -0.000053410 15 1 -0.000008604 0.000000068 -0.000004343 16 1 0.000000558 0.000000185 -0.000011475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309758 RMS 0.000085244 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 = 0.0005933725 Magnitude of analytic gradient = 0.0005905863 Magnitude of difference = 0.0000087745 Angle between gradients (degrees)= 0.8053 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868919129 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44926 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507863 -0.730494 -0.224361 2 6 0 -1.503261 0.737797 -0.225163 3 1 0 -2.128133 -1.179682 -1.006301 4 1 0 -2.118439 1.190001 -1.009376 5 6 0 2.229903 -0.669097 -0.423124 6 1 0 2.980576 -1.269595 0.072951 7 1 0 1.469917 -1.260449 -0.919772 8 6 0 -0.835932 -1.503290 0.632781 9 1 0 -0.206126 -1.117030 1.422522 10 1 0 -0.867434 -2.582557 0.603420 11 6 0 2.233262 0.658290 -0.422454 12 1 0 1.476263 1.253983 -0.918479 13 1 0 2.986961 1.254475 0.074228 14 6 0 -0.829107 1.507311 0.633181 15 1 0 -0.853828 2.586722 0.602622 16 1 0 -0.204142 1.117990 1.425245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468299 0.000000 3 H 1.094502 2.162722 0.000000 4 H 2.162720 1.094496 2.369705 0.000000 5 C 3.743551 3.994378 4.426429 4.765294 0.000000 6 H 4.530464 4.921716 5.222239 5.763766 1.081757 7 H 3.103485 3.649008 3.599997 4.346152 1.083482 8 C 1.335438 2.490757 2.112130 3.405190 3.348158 9 H 2.134514 2.799609 3.097937 3.859205 3.088899 10 H 2.127324 3.480744 2.479642 4.289326 3.782674 11 C 3.995494 3.742572 4.768730 4.423177 1.327391 12 H 3.650336 3.102370 4.349955 3.596420 2.124050 13 H 4.922671 4.529755 5.766875 5.219527 2.126176 14 C 2.490755 1.335436 3.405187 2.112121 3.900010 15 H 3.480745 2.127325 4.289322 2.479638 4.600208 16 H 2.799604 2.134503 3.859204 3.097919 3.540442 6 7 8 9 10 6 H 0.000000 7 H 1.807670 0.000000 8 C 3.864422 2.790400 0.000000 9 H 3.464056 2.883753 1.081454 0.000000 10 H 4.100298 3.087279 1.080126 1.804446 0.000000 11 C 2.126181 2.124047 3.899474 3.536426 4.601067 12 H 3.100700 2.514441 3.918572 3.732616 4.746381 13 H 2.524079 3.100693 4.746763 4.199731 5.464359 14 C 4.747499 3.918886 3.010609 2.810397 4.090156 15 H 5.463917 4.745334 4.090162 3.848316 5.169297 16 H 4.203771 3.736114 2.810386 2.235023 3.848299 11 12 13 14 15 11 C 0.000000 12 H 1.083485 0.000000 13 H 1.081754 1.807671 0.000000 14 C 3.348627 2.790439 3.865065 0.000000 15 H 3.781501 3.085330 4.099480 1.080126 0.000000 16 H 3.092936 2.887091 3.467998 1.081443 1.804432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997176 2.0440922 1.5306905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584191444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000409 -0.000001 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156825792E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=2.87D-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=9.12D-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=1.51D-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 -0.000196923 -0.000016263 0.000057265 2 6 -0.000193299 0.000014558 0.000051704 3 1 -0.000016542 0.000003389 0.000022935 4 1 -0.000016926 -0.000002292 0.000019234 5 6 0.000292979 -0.000246362 0.000009595 6 1 -0.000246343 0.000169637 -0.000254343 7 1 0.000292884 0.000160569 0.000249584 8 6 -0.000108279 0.000019260 -0.000059747 9 1 -0.000009706 -0.000002482 -0.000021724 10 1 -0.000008684 0.000001253 -0.000003246 11 6 0.000292211 0.000244788 0.000010663 12 1 0.000292892 -0.000163578 0.000250478 13 1 -0.000246440 -0.000166959 -0.000253605 14 6 -0.000110185 -0.000016307 -0.000056756 15 1 -0.000008519 -0.000001001 -0.000003829 16 1 -0.000009120 0.000001791 -0.000018207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292979 RMS 0.000148938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573463995 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507392 -0.730496 -0.224565 2 6 0 -1.502801 0.737796 -0.225361 3 1 0 -2.127268 -1.179685 -1.006782 4 1 0 -2.117614 1.190000 -1.009832 5 6 0 2.229402 -0.669096 -0.423008 6 1 0 2.980851 -1.269580 0.070311 7 1 0 1.468664 -1.260443 -0.916957 8 6 0 -0.835868 -1.503293 0.632857 9 1 0 -0.206493 -1.117036 1.422911 10 1 0 -0.867329 -2.582561 0.603460 11 6 0 2.232761 0.658291 -0.422338 12 1 0 1.475010 1.253976 -0.915663 13 1 0 2.987237 1.254466 0.071587 14 6 0 -0.829036 1.507313 0.633254 15 1 0 -0.853732 2.586725 0.602669 16 1 0 -0.204470 1.117997 1.425611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468300 0.000000 3 H 1.094477 2.162709 0.000000 4 H 2.162711 1.094477 2.369706 0.000000 5 C 3.742563 3.993464 4.425163 4.764153 0.000000 6 H 4.530109 4.921394 5.221215 5.762863 1.081027 7 H 3.101155 3.647036 3.597961 4.344502 1.082773 8 C 1.335415 2.490747 2.112073 3.405162 3.347628 9 H 2.134462 2.799575 3.097856 3.859150 3.088956 10 H 2.127311 3.480739 2.479594 4.289306 3.782159 11 C 3.994570 3.741596 4.767555 4.421948 1.327392 12 H 3.648352 3.100052 4.348266 3.594428 2.123681 13 H 4.922344 4.529411 5.765945 5.218537 2.125801 14 C 2.490745 1.335416 3.405155 2.112074 3.899550 15 H 3.480739 2.127313 4.289297 2.479596 4.599793 16 H 2.799574 2.134461 3.859149 3.097852 3.540456 6 7 8 9 10 6 H 0.000000 7 H 1.805959 0.000000 8 C 3.865025 2.787789 0.000000 9 H 3.465827 2.881267 1.081430 0.000000 10 H 4.100811 3.084887 1.080127 1.804430 0.000000 11 C 2.125801 2.123683 3.899021 3.536480 4.600646 12 H 3.099683 2.514427 3.916708 3.730694 4.744819 13 H 2.524055 3.099685 4.747250 4.201191 5.464736 14 C 4.747976 3.917021 3.010614 2.810396 4.090162 15 H 5.464295 4.743784 4.090168 3.848319 5.169304 16 H 4.205192 3.734164 2.810388 2.235036 3.848304 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805959 0.000000 14 C 3.348091 2.787822 3.865661 0.000000 15 H 3.780996 3.082952 4.100000 1.080127 0.000000 16 H 3.092950 2.884564 3.469726 1.081424 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998480 2.0449717 1.5311640 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706368686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144274405E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000208847 0.000000309 0.000043010 2 6 -0.000204190 0.000000674 0.000038922 3 1 -0.000025887 0.000000069 0.000010315 4 1 -0.000024372 0.000000041 0.000009006 5 6 0.000296051 -0.000002063 0.000001647 6 1 0.000055852 0.000000885 -0.000051805 7 1 -0.000005719 0.000001069 0.000051398 8 6 -0.000102195 0.000000317 -0.000041387 9 1 -0.000000570 -0.000000138 -0.000009886 10 1 -0.000009195 0.000000001 -0.000002993 11 6 0.000294973 0.000000411 0.000003318 12 1 -0.000005909 -0.000001109 0.000051682 13 1 0.000055674 -0.000001126 -0.000051537 14 6 -0.000104884 0.000000419 -0.000039583 15 1 -0.000008841 0.000000063 -0.000003353 16 1 -0.000001941 0.000000178 -0.000008754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296051 RMS 0.000079952 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 = 0.0005560165 Magnitude of analytic gradient = 0.0005539230 Magnitude of difference = 0.0000076799 Angle between gradients (degrees)= 0.7629 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854556503 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71025 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519612 -0.730472 -0.221970 2 6 0 -1.514691 0.737831 -0.223052 3 1 0 -2.145219 -1.179655 -0.999664 4 1 0 -2.134279 1.190040 -1.003795 5 6 0 2.246902 -0.669142 -0.423246 6 1 0 3.017880 -1.269677 0.040433 7 1 0 1.466883 -1.260385 -0.887905 8 6 0 -0.842030 -1.503269 0.630690 9 1 0 -0.207105 -1.117094 1.416381 10 1 0 -0.873966 -2.582551 0.601672 11 6 0 2.250182 0.658235 -0.422454 12 1 0 1.473071 1.253884 -0.886370 13 1 0 3.024115 1.254392 0.041939 14 6 0 -0.835390 1.507337 0.631211 15 1 0 -0.860072 2.586764 0.600579 16 1 0 -0.206249 1.118094 1.420015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468311 0.000000 3 H 1.094513 2.162740 0.000000 4 H 2.162737 1.094506 2.369724 0.000000 5 C 3.772387 4.021098 4.459105 4.794616 0.000000 6 H 4.576945 4.964243 5.267589 5.803909 1.081687 7 H 3.105387 3.650298 3.614733 4.357336 1.083470 8 C 1.335425 2.490758 2.112127 3.405196 3.368687 9 H 2.134560 2.799691 3.097979 3.859290 3.099523 10 H 2.127308 3.480751 2.479612 4.289330 3.801501 11 C 4.022443 3.770989 4.799017 4.454691 1.327381 12 H 3.651746 3.103711 4.361992 3.609825 2.123988 13 H 4.965359 4.575786 5.807886 5.263718 2.126133 14 C 2.490756 1.335423 3.405192 2.112116 3.917839 15 H 3.480752 2.127310 4.289324 2.479609 4.615455 16 H 2.799684 2.134546 3.859288 3.097956 3.551024 6 7 8 9 10 6 H 0.000000 7 H 1.807619 0.000000 8 C 3.911761 2.774203 0.000000 9 H 3.509564 2.851754 1.081468 0.000000 10 H 4.145490 3.073521 1.080144 1.804444 0.000000 11 C 2.126140 2.123983 3.917012 3.545612 4.616473 12 H 3.100606 2.514277 3.906796 3.707720 4.737202 13 H 2.524077 3.100594 4.785228 4.237195 5.498224 14 C 4.786284 3.907488 3.010613 2.810493 4.090176 15 H 5.497673 4.736123 4.090184 3.848437 5.169334 16 H 4.242606 3.712550 2.810480 2.235191 3.848416 11 12 13 14 15 11 C 0.000000 12 H 1.083474 0.000000 13 H 1.081683 1.807622 0.000000 14 C 3.369264 2.774218 3.912417 0.000000 15 H 3.799934 3.071016 4.144177 1.080144 0.000000 16 H 3.104869 2.856215 3.514672 1.081453 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094982 2.0176564 1.5144821 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2997783429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000001 -0.000243 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642251395E-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=1.32D-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=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-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=9.09D-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=1.50D-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 -0.000178505 -0.000012878 0.000049690 2 6 -0.000173765 0.000010461 0.000042487 3 1 -0.000014917 0.000002818 0.000018907 4 1 -0.000015294 -0.000001499 0.000014248 5 6 0.000275495 -0.000219697 0.000000722 6 1 -0.000229280 0.000151476 -0.000215036 7 1 0.000272080 0.000142538 0.000209723 8 6 -0.000107518 0.000015412 -0.000044326 9 1 -0.000009529 -0.000001993 -0.000017231 10 1 -0.000008750 0.000001043 -0.000002228 11 6 0.000273512 0.000218100 0.000002246 12 1 0.000272696 -0.000146111 0.000211060 13 1 -0.000228792 -0.000148259 -0.000213881 14 6 -0.000109998 -0.000011813 -0.000040558 15 1 -0.000008521 -0.000000752 -0.000002982 16 1 -0.000008914 0.000001154 -0.000012840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275495 RMS 0.000134090 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543121000 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519196 -0.730473 -0.222157 2 6 0 -1.514287 0.737830 -0.223231 3 1 0 -2.144459 -1.179657 -1.000099 4 1 0 -2.133570 1.190038 -1.004198 5 6 0 2.246449 -0.669141 -0.423129 6 1 0 3.018121 -1.269662 0.037887 7 1 0 1.465757 -1.260384 -0.885179 8 6 0 -0.841963 -1.503273 0.630749 9 1 0 -0.207416 -1.117101 1.416722 10 1 0 -0.873859 -2.582555 0.601694 11 6 0 2.249729 0.658236 -0.422337 12 1 0 1.471946 1.253878 -0.883642 13 1 0 3.024358 1.254386 0.039393 14 6 0 -0.835315 1.507340 0.631266 15 1 0 -0.859977 2.586768 0.600609 16 1 0 -0.206512 1.118103 1.420325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468312 0.000000 3 H 1.094492 2.162729 0.000000 4 H 2.162732 1.094492 2.369724 0.000000 5 C 3.771502 4.020282 4.457981 4.793616 0.000000 6 H 4.576636 4.963964 5.266664 5.803102 1.081036 7 H 3.103280 3.648520 3.612947 4.355903 1.082838 8 C 1.335407 2.490751 2.112081 3.405176 3.368193 9 H 2.134519 2.799666 3.097914 3.859250 3.099544 10 H 2.127298 3.480748 2.479574 4.289315 3.801018 11 C 4.021614 3.770119 4.797973 4.453615 1.327381 12 H 3.649951 3.101619 4.360509 3.608096 2.123659 13 H 4.965074 4.575490 5.807046 5.262836 2.125800 14 C 2.490749 1.335408 3.405167 2.112081 3.917408 15 H 3.480748 2.127301 4.289303 2.479576 4.615069 16 H 2.799664 2.134517 3.859248 3.097909 3.550997 6 7 8 9 10 6 H 0.000000 7 H 1.806092 0.000000 8 C 3.912328 2.771752 0.000000 9 H 3.511204 2.849348 1.081449 0.000000 10 H 4.145972 3.071275 1.080145 1.804431 0.000000 11 C 2.125800 2.123661 3.916590 3.545635 4.616078 12 H 3.099698 2.514270 3.905053 3.705870 4.735741 13 H 2.524056 3.099700 4.785690 4.238556 5.498582 14 C 4.786733 3.905744 3.010620 2.810496 4.090184 15 H 5.498032 4.734679 4.090192 3.848445 5.169342 16 H 4.243915 3.710664 2.810487 2.235207 3.848426 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.081036 1.806094 0.000000 14 C 3.368762 2.771758 3.912975 0.000000 15 H 3.799464 3.068788 4.144667 1.080145 0.000000 16 H 3.104835 2.853755 3.516258 1.081441 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096320 2.0184375 1.5149017 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3107883010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632201480E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000188001 0.000000295 0.000038416 2 6 -0.000181938 0.000000584 0.000033044 3 1 -0.000022500 0.000000047 0.000008688 4 1 -0.000020525 0.000000036 0.000006978 5 6 0.000278012 -0.000001988 -0.000006332 6 1 0.000047766 0.000000820 -0.000045814 7 1 -0.000000697 0.000000905 0.000044100 8 6 -0.000103535 0.000000456 -0.000029176 9 1 -0.000002292 -0.000000097 -0.000007638 10 1 -0.000009289 0.000000017 -0.000001976 11 6 0.000276431 0.000000299 -0.000003866 12 1 -0.000000969 -0.000001000 0.000044517 13 1 0.000047506 -0.000001013 -0.000045418 14 6 -0.000107057 0.000000415 -0.000026896 15 1 -0.000008830 0.000000058 -0.000002457 16 1 -0.000004082 0.000000168 -0.000006170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278012 RMS 0.000073952 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 = 0.0005138198 Magnitude of analytic gradient = 0.0005123564 Magnitude of difference = 0.0000064979 Angle between gradients (degrees)= 0.7070 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847798655 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97129 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531308 -0.730449 -0.219605 2 6 0 -1.525914 0.737863 -0.221105 3 1 0 -2.161691 -1.179638 -0.993445 4 1 0 -2.148908 1.190073 -0.999146 5 6 0 2.264504 -0.669195 -0.423837 6 1 0 3.053509 -1.269745 0.008301 7 1 0 1.466743 -1.260366 -0.857403 8 6 0 -0.848781 -1.503235 0.629091 9 1 0 -0.209300 -1.117137 1.411130 10 1 0 -0.881208 -2.582530 0.600471 11 6 0 2.267655 0.658174 -0.422847 12 1 0 1.472677 1.253780 -0.855474 13 1 0 3.059500 1.254314 0.010183 14 6 0 -0.842418 1.507365 0.629788 15 1 0 -0.866892 2.586809 0.598932 16 1 0 -0.210117 1.118209 1.416110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 H 1.094523 2.162761 0.000000 4 H 2.162757 1.094514 2.369752 0.000000 5 C 3.801795 4.048232 4.491793 4.823490 0.000000 6 H 4.622047 5.005421 5.311301 5.842156 1.081634 7 H 3.110612 3.654285 3.631881 4.370089 1.083460 8 C 1.335413 2.490756 2.112125 3.405201 3.390696 9 H 2.134603 2.799766 3.098018 3.859368 3.112469 10 H 2.127288 3.480753 2.479578 4.289331 3.821722 11 C 4.049901 3.799765 4.829310 4.485650 1.327372 12 H 3.655875 3.108077 4.375979 3.624993 2.123942 13 H 5.006756 4.620200 5.847412 5.305694 2.126095 14 C 2.490754 1.335409 3.405195 2.112111 3.937068 15 H 3.480755 2.127292 4.289323 2.479574 4.631766 16 H 2.799758 2.134585 3.859365 3.097988 3.564262 6 7 8 9 10 6 H 0.000000 7 H 1.807583 0.000000 8 C 3.958252 2.762300 0.000000 9 H 3.554876 2.824160 1.081476 0.000000 10 H 4.189996 3.063721 1.080161 1.804440 0.000000 11 C 2.126106 2.123933 3.935789 3.556755 4.632999 12 H 3.100534 2.514154 3.897978 3.686162 4.730520 13 H 2.524067 3.100516 4.823047 4.274517 5.531636 14 C 4.824608 3.899270 3.010607 2.810578 4.090184 15 H 5.530949 4.729432 4.090195 3.848547 5.169359 16 H 4.281998 3.693013 2.810562 2.235352 3.848519 11 12 13 14 15 11 C 0.000000 12 H 1.083467 0.000000 13 H 1.081627 1.807587 0.000000 14 C 3.391419 2.762241 3.958904 0.000000 15 H 3.819562 3.060368 4.187927 1.080162 0.000000 16 H 3.119735 2.830242 3.561679 1.081457 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182237 1.9907103 1.4980912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1320787968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000002 -0.000219 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180991797E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=2.87D-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=1.49D-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 -0.000159510 -0.000009955 0.000042470 2 6 -0.000153039 0.000006623 0.000032861 3 1 -0.000013270 0.000002399 0.000015539 4 1 -0.000013552 -0.000000787 0.000009540 5 6 0.000254060 -0.000198275 -0.000005955 6 1 -0.000215532 0.000137051 -0.000183246 7 1 0.000253870 0.000127923 0.000177459 8 6 -0.000103366 0.000012084 -0.000031281 9 1 -0.000009069 -0.000001635 -0.000013607 10 1 -0.000008563 0.000000875 -0.000001291 11 6 0.000250335 0.000196599 -0.000003759 12 1 0.000255371 -0.000132457 0.000179416 13 1 -0.000214196 -0.000132918 -0.000181510 14 6 -0.000106802 -0.000007603 -0.000026347 15 1 -0.000008235 -0.000000533 -0.000002287 16 1 -0.000008505 0.000000609 -0.000008001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255371 RMS 0.000121184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579771958 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530934 -0.730450 -0.219779 2 6 0 -1.525559 0.737863 -0.221267 3 1 0 -2.161010 -1.179639 -0.993846 4 1 0 -2.148296 1.190071 -0.999502 5 6 0 2.264091 -0.669194 -0.423722 6 1 0 3.053704 -1.269729 0.005847 7 1 0 1.465742 -1.260370 -0.854770 8 6 0 -0.848714 -1.503239 0.629140 9 1 0 -0.209573 -1.117146 1.411436 10 1 0 -0.881102 -2.582535 0.600479 11 6 0 2.267243 0.658175 -0.422733 12 1 0 1.471678 1.253773 -0.852838 13 1 0 3.059698 1.254312 0.007729 14 6 0 -0.842341 1.507369 0.629829 15 1 0 -0.866801 2.586814 0.598952 16 1 0 -0.210324 1.118219 1.416374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 H 1.094507 2.162751 0.000000 4 H 2.162754 1.094507 2.369751 0.000000 5 C 3.800995 4.047498 4.490781 4.822608 0.000000 6 H 4.621757 5.005163 5.310437 5.841417 1.081046 7 H 3.108713 3.652690 3.630315 4.368854 1.082891 8 C 1.335399 2.490752 2.112089 3.405188 3.390237 9 H 2.134571 2.799749 3.097966 3.859342 3.112472 10 H 2.127281 3.480752 2.479548 4.289322 3.821269 11 C 4.049151 3.798985 4.828370 4.484704 1.327372 12 H 3.654256 3.106199 4.374676 3.623504 2.123643 13 H 5.006490 4.619928 5.846628 5.304889 2.125797 14 C 2.490750 1.335400 3.405176 2.112089 3.936663 15 H 3.480752 2.127285 4.289306 2.479552 4.631407 16 H 2.799747 2.134567 3.859337 3.097959 3.564201 6 7 8 9 10 6 H 0.000000 7 H 1.806204 0.000000 8 C 3.958774 2.760015 0.000000 9 H 3.556395 2.821858 1.081461 0.000000 10 H 4.190435 3.061625 1.080162 1.804430 0.000000 11 C 2.125797 2.123646 3.935396 3.556763 4.632628 12 H 3.099711 2.514151 3.896356 3.684400 4.729161 13 H 2.524049 3.099714 4.823476 4.275785 5.531966 14 C 4.825018 3.897648 3.010616 2.810585 4.090194 15 H 5.531280 4.728096 4.090204 3.848558 5.169369 16 H 4.283196 3.691203 2.810574 2.235371 3.848533 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806207 0.000000 14 C 3.390948 2.759945 3.959413 0.000000 15 H 3.819126 3.058296 4.188377 1.080163 0.000000 16 H 3.119663 2.827866 3.563123 1.081450 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183536 1.9914079 1.4984660 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420471671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172703070E-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 -0.000166790 0.000000284 0.000033836 2 6 -0.000158622 0.000000498 0.000026549 3 1 -0.000019391 0.000000029 0.000007282 4 1 -0.000016722 0.000000026 0.000004969 5 6 0.000256002 -0.000001952 -0.000012219 6 1 0.000040732 0.000000761 -0.000040520 7 1 0.000002629 0.000000757 0.000037824 8 6 -0.000101206 0.000000604 -0.000019093 9 1 -0.000003388 -0.000000057 -0.000005799 10 1 -0.000009142 0.000000033 -0.000001077 11 6 0.000253680 0.000000157 -0.000008621 12 1 0.000002237 -0.000000923 0.000038431 13 1 0.000040355 -0.000000902 -0.000039942 14 6 -0.000106029 0.000000462 -0.000016066 15 1 -0.000008530 0.000000057 -0.000001734 16 1 -0.000005814 0.000000166 -0.000003818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256002 RMS 0.000067313 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 = 0.0004673902 Magnitude of analytic gradient = 0.0004663587 Magnitude of difference = 0.0000055909 Angle between gradients (degrees)= 0.6744 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.859981372 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23238 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542909 -0.730426 -0.217260 2 6 0 -1.536783 0.737896 -0.219411 3 1 0 -2.177664 -1.179631 -0.987524 4 1 0 -2.162015 1.190094 -0.995672 5 6 0 2.282548 -0.669262 -0.424871 6 1 0 3.087747 -1.269796 -0.023773 7 1 0 1.468928 -1.260405 -0.827929 8 6 0 -0.856062 -1.503185 0.627951 9 1 0 -0.212425 -1.117154 1.406611 10 1 0 -0.889125 -2.582491 0.599858 11 6 0 2.285486 0.658100 -0.423554 12 1 0 1.474441 1.253648 -0.825353 13 1 0 3.093333 1.254248 -0.021271 14 6 0 -0.850138 1.507404 0.628918 15 1 0 -0.874163 2.586862 0.597622 16 1 0 -0.215853 1.118347 1.413687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 H 1.094535 2.162784 0.000000 4 H 2.162780 1.094523 2.369791 0.000000 5 C 3.831575 4.075487 4.524439 4.851512 0.000000 6 H 4.665975 5.045332 5.353643 5.878406 1.081603 7 H 3.118486 3.660300 3.650977 4.383701 1.083459 8 C 1.335401 2.490751 2.112126 3.405204 3.413904 9 H 2.134643 2.799835 3.098055 3.859438 3.127271 10 H 2.127266 3.480751 2.479542 4.289332 3.843179 11 C 4.077642 3.828548 4.859529 4.515596 1.327365 12 H 3.662066 3.114585 4.391471 3.640998 2.123913 13 H 5.046987 4.663030 5.885645 5.345302 2.126066 14 C 2.490749 1.335397 3.405197 2.112108 3.957533 15 H 3.480754 2.127271 4.289320 2.479538 4.648942 16 H 2.799826 2.134621 3.859432 3.098017 3.580203 6 7 8 9 10 6 H 0.000000 7 H 1.807576 0.000000 8 C 4.004103 2.753926 0.000000 9 H 3.600060 2.800114 1.081480 0.000000 10 H 4.234099 3.057271 1.080178 1.804435 0.000000 11 C 2.126083 2.123899 3.955520 3.569396 4.650479 12 H 3.100493 2.514060 3.891460 3.667135 4.725847 13 H 2.524052 3.100463 4.860313 4.311662 5.564741 14 C 4.862693 3.893743 3.010594 2.810656 4.090184 15 H 5.563872 4.724800 4.090199 3.848648 5.169375 16 H 4.322417 3.677199 2.810636 2.235515 3.848612 11 12 13 14 15 11 C 0.000000 12 H 1.083472 0.000000 13 H 1.081592 1.807583 0.000000 14 C 3.414843 2.753718 4.004721 0.000000 15 H 3.840092 3.052582 4.230829 1.080179 0.000000 16 H 3.137512 2.808683 3.609472 1.081455 1.804403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259137 1.9635776 1.4816812 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9577933789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000003 -0.000198 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771071791E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 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 -0.000140725 -0.000007679 0.000036256 2 6 -0.000131427 0.000003164 0.000022957 3 1 -0.000011584 0.000002216 0.000013150 4 1 -0.000011565 -0.000000217 0.000005215 5 6 0.000230081 -0.000183773 -0.000010515 6 1 -0.000208464 0.000127733 -0.000159376 7 1 0.000241403 0.000117574 0.000152912 8 6 -0.000096220 0.000009531 -0.000021026 9 1 -0.000008446 -0.000001455 -0.000011101 10 1 -0.000008166 0.000000793 -0.000000418 11 6 0.000223616 0.000181914 -0.000007294 12 1 0.000244337 -0.000123826 0.000155811 13 1 -0.000205772 -0.000121976 -0.000156762 14 6 -0.000101274 -0.000003813 -0.000014273 15 1 -0.000007669 -0.000000386 -0.000001777 16 1 -0.000008125 0.000000200 -0.000003759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244337 RMS 0.000111043 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 = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.575008986 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542556 -0.730426 -0.217428 2 6 0 -1.536458 0.737895 -0.219561 3 1 0 -2.177018 -1.179631 -0.987915 4 1 0 -2.161475 1.190092 -0.995992 5 6 0 2.282157 -0.669261 -0.424758 6 1 0 3.087890 -1.269777 -0.026187 7 1 0 1.468019 -1.260414 -0.825335 8 6 0 -0.855996 -1.503190 0.627994 9 1 0 -0.212683 -1.117165 1.406906 10 1 0 -0.889014 -2.582497 0.599858 11 6 0 2.285096 0.658101 -0.423441 12 1 0 1.473535 1.253638 -0.822756 13 1 0 3.093479 1.254252 -0.023684 14 6 0 -0.850054 1.507409 0.628950 15 1 0 -0.874075 2.586867 0.597638 16 1 0 -0.216012 1.118359 1.413915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 H 1.094521 2.162774 0.000000 4 H 2.162779 1.094520 2.369788 0.000000 5 C 3.830817 4.074802 4.523479 4.850707 0.000000 6 H 4.665673 5.045070 5.352784 5.877696 1.081057 7 H 3.116729 3.658835 3.649555 4.382616 1.082934 8 C 1.335391 2.490750 2.112096 3.405198 3.413463 9 H 2.134618 2.799825 3.098013 3.859422 3.127273 10 H 2.127261 3.480751 2.479518 4.289326 3.842738 11 C 4.076932 3.827820 4.858637 4.514734 1.327366 12 H 3.660566 3.112859 4.390286 3.639690 2.123632 13 H 5.046713 4.662757 5.884867 5.344533 2.125795 14 C 2.490747 1.335392 3.405182 2.112097 3.957137 15 H 3.480752 2.127266 4.289306 2.479523 4.648598 16 H 2.799823 2.134613 3.859416 3.098003 3.580104 6 7 8 9 10 6 H 0.000000 7 H 1.806297 0.000000 8 C 4.004582 2.751754 0.000000 9 H 3.601504 2.797888 1.081467 0.000000 10 H 4.234493 3.055271 1.080179 1.804425 0.000000 11 C 2.125794 2.123637 3.955143 3.569404 4.650117 12 H 3.099724 2.514060 3.889922 3.665437 4.724553 13 H 2.524036 3.099727 4.860712 4.312878 5.565042 14 C 4.863062 3.892204 3.010604 2.810666 4.090195 15 H 5.564173 4.723539 4.090209 3.848663 5.169386 16 H 4.323523 3.675426 2.810653 2.235537 3.848630 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806304 0.000000 14 C 3.414384 2.751530 4.005181 0.000000 15 H 3.839675 3.050621 4.231240 1.080180 0.000000 16 H 3.137397 2.806344 3.610802 1.081452 1.804403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260351 1.9642251 1.4820305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9670951517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763848815E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000146167 0.000000279 0.000029776 2 6 -0.000134681 0.000000423 0.000019479 3 1 -0.000016708 0.000000017 0.000006210 4 1 -0.000012945 0.000000007 0.000002947 5 6 0.000231297 -0.000002040 -0.000016340 6 1 0.000034558 0.000000758 -0.000036090 7 1 0.000004689 0.000000648 0.000032644 8 6 -0.000095595 0.000000766 -0.000011268 9 1 -0.000003828 -0.000000018 -0.000004445 10 1 -0.000008812 0.000000052 -0.000000284 11 6 0.000227817 0.000000014 -0.000011039 12 1 0.000004107 -0.000000923 0.000033536 13 1 0.000033994 -0.000000831 -0.000035236 14 6 -0.000102501 0.000000604 -0.000007024 15 1 -0.000007964 0.000000064 -0.000001215 16 1 -0.000007261 0.000000180 -0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231297 RMS 0.000060249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004182051 Magnitude of analytic gradient = 0.0004174155 Magnitude of difference = 0.0000051348 Angle between gradients (degrees)= 0.6958 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.866942738 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49353 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 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 -1.237153 -0.696739 -0.282971 2 6 0 -1.233475 0.702670 -0.283099 3 1 0 -1.828406 -1.221039 -1.033000 4 1 0 -1.821813 1.229937 -1.033326 5 6 0 1.465182 -0.701605 -0.243570 6 1 0 2.017592 -1.249493 0.510195 7 1 0 1.326033 -1.243209 -1.171954 8 6 0 -0.339421 -1.404693 0.509476 9 1 0 -0.053042 -1.044015 1.493316 10 1 0 -0.240501 -2.477026 0.401796 11 6 0 1.468631 0.694758 -0.242999 12 1 0 1.332738 1.237742 -1.171101 13 1 0 2.024003 1.239126 0.511192 14 6 0 -0.332089 1.406097 0.509378 15 1 0 -0.227888 2.477948 0.401609 16 1 0 -0.048237 1.044211 1.493540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399413 0.000000 3 H 1.089502 2.148709 0.000000 4 H 2.148707 1.089493 2.450985 0.000000 5 C 2.702627 3.042416 3.426475 3.893444 0.000000 6 H 3.395293 3.874234 4.144147 4.824009 1.083282 7 H 2.767462 3.335804 3.157576 4.005572 1.083788 8 C 1.391077 2.422495 2.151752 3.393965 2.077981 9 H 2.162849 2.756806 3.092819 3.831884 2.332171 10 H 2.152125 3.400815 2.481448 4.278048 2.545186 11 C 3.042882 2.702415 3.894205 3.426085 1.396367 12 H 3.336965 2.767725 4.007182 3.157569 2.153815 13 H 3.874713 3.395562 4.824727 4.144385 2.156011 14 C 2.422576 1.391160 3.394074 2.151801 2.870456 15 H 3.400867 2.152125 4.278114 2.481364 3.659548 16 H 2.756885 2.162841 3.831939 3.092752 2.890650 6 7 8 9 10 6 H 0.000000 7 H 1.818769 0.000000 8 C 2.362117 2.372135 0.000000 9 H 2.301363 3.007523 1.086298 0.000000 10 H 2.572463 2.540279 1.082256 1.811098 0.000000 11 C 2.156101 2.153836 2.871057 2.890261 3.660205 12 H 3.079305 2.480961 3.550059 3.771727 4.329964 13 H 2.488628 3.079307 3.546203 3.239045 4.353128 14 C 3.545865 3.548954 2.810799 2.655005 3.885692 15 H 4.352905 4.328716 3.885739 3.691425 4.954989 16 H 3.239705 3.771706 2.655240 2.088232 3.691609 11 12 13 14 15 11 C 0.000000 12 H 1.083823 0.000000 13 H 1.083318 1.818780 0.000000 14 C 2.077178 2.371498 2.362001 0.000000 15 H 2.544300 2.539111 2.572489 1.082282 0.000000 16 H 2.332075 3.007467 2.301559 1.086328 1.811129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150042 3.9045606 2.4736113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643252089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.002127 0.000008 0.000318 Rot= 0.999953 0.000011 0.009670 -0.000008 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111552823454 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-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 -0.002109731 0.005687161 -0.002611327 2 6 -0.002125842 -0.005654853 -0.002592859 3 1 -0.000442905 -0.000180943 0.000568872 4 1 -0.000444947 0.000184111 0.000571659 5 6 -0.014015424 -0.008103750 0.005655384 6 1 0.000808419 0.000323774 -0.000484200 7 1 0.000860615 0.000314646 -0.000224749 8 6 0.015816314 0.003632249 -0.003215192 9 1 -0.001163149 -0.000422459 0.000490139 10 1 0.000257312 0.000204035 -0.000177517 11 6 -0.013973121 0.008164078 0.005645829 12 1 0.000862341 -0.000324277 -0.000222788 13 1 0.000794783 -0.000324486 -0.000485233 14 6 0.015770949 -0.003718845 -0.003223209 15 1 0.000256326 -0.000207636 -0.000173232 16 1 -0.001151940 0.000427195 0.000478422 ------------------------------------------------------------------- Cartesian Forces: Max 0.015816314 RMS 0.005062066 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 = 0.000019304 at pt 46 Maximum DWI gradient std dev = 0.027310274 at pt 34 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 -1.239406 -0.690565 -0.285775 2 6 0 -1.235760 0.696522 -0.285894 3 1 0 -1.834798 -1.223807 -1.025655 4 1 0 -1.828232 1.232755 -1.025947 5 6 0 1.449732 -0.710233 -0.237300 6 1 0 2.029552 -1.246166 0.504773 7 1 0 1.337466 -1.239950 -1.176401 8 6 0 -0.322123 -1.400716 0.505682 9 1 0 -0.067957 -1.049078 1.501989 10 1 0 -0.237576 -2.474776 0.399596 11 6 0 1.453225 0.703448 -0.236742 12 1 0 1.344185 1.234384 -1.175569 13 1 0 2.035847 1.235776 0.505775 14 6 0 -0.314829 1.402036 0.505583 15 1 0 -0.224996 2.475687 0.399458 16 1 0 -0.063034 1.049318 1.502134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387091 0.000000 3 H 1.089156 2.143305 0.000000 4 H 2.143298 1.089150 2.456571 0.000000 5 C 2.689647 3.032027 3.416636 3.891299 0.000000 6 H 3.408775 3.880909 4.156431 4.834320 1.083554 7 H 2.781242 3.341320 3.175885 4.019770 1.084027 8 C 1.404325 2.420688 2.159740 3.398443 2.041631 9 H 2.167239 2.758152 3.088890 3.833508 2.333093 10 H 2.157964 3.394613 2.479392 4.278802 2.523144 11 C 3.032480 2.689443 3.892017 3.416280 1.413685 12 H 3.342470 2.781535 4.021333 3.175944 2.161718 13 H 3.881317 3.408951 4.834948 4.156595 2.163942 14 C 2.420758 1.404386 3.398536 2.159775 2.850829 15 H 3.394661 2.157957 4.278863 2.479319 3.655169 16 H 2.758200 2.167209 3.833532 3.088813 2.900020 6 7 8 9 10 6 H 0.000000 7 H 1.818068 0.000000 8 C 2.356748 2.368435 0.000000 9 H 2.330843 3.030746 1.086681 0.000000 10 H 2.580778 2.547414 1.082593 1.810154 0.000000 11 C 2.164022 2.161748 2.851413 2.899746 3.655795 12 H 3.073501 2.474344 3.542166 3.791789 4.329086 13 H 2.481950 3.073545 3.537105 3.261747 4.352921 14 C 3.536820 3.541079 2.802761 2.657391 3.879030 15 H 4.352731 4.327884 3.879074 3.696512 4.950479 16 H 3.262345 3.791662 2.657576 2.098402 3.696660 11 12 13 14 15 11 C 0.000000 12 H 1.084057 0.000000 13 H 1.083584 1.818053 0.000000 14 C 2.040854 2.367849 2.356548 0.000000 15 H 2.522302 2.546345 2.580716 1.082617 0.000000 16 H 2.332886 3.030612 2.330836 1.086703 1.810153 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260018 3.9382990 2.4886536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2405113106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000202 -0.000001 0.000166 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107298568957 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.07D-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=6.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-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 -0.003999807 0.010461821 -0.005168215 2 6 -0.004057712 -0.010431207 -0.005162273 3 1 -0.001041962 -0.000449354 0.001253003 4 1 -0.001043052 0.000456173 0.001255887 5 6 -0.029514816 -0.016190347 0.012080359 6 1 0.001764318 0.000643293 -0.000961020 7 1 0.001761184 0.000630447 -0.000540968 8 6 0.032914712 0.007776267 -0.007421045 9 1 -0.002360759 -0.000866408 0.001120941 10 1 0.000494995 0.000406566 -0.000363013 11 6 -0.029445566 0.016321360 0.012070649 12 1 0.001761351 -0.000642999 -0.000542809 13 1 0.001755209 -0.000649199 -0.000960185 14 6 0.032874613 -0.007935172 -0.007419834 15 1 0.000488744 -0.000407745 -0.000358985 16 1 -0.002351452 0.000876505 0.001117505 ------------------------------------------------------------------- Cartesian Forces: Max 0.032914712 RMS 0.010506437 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 = 0.000013462 at pt 17 Maximum DWI gradient std dev = 0.010493311 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 -1.241491 -0.685201 -0.288504 2 6 0 -1.237875 0.691173 -0.288619 3 1 0 -1.841735 -1.226850 -1.017632 4 1 0 -1.835171 1.235842 -1.017909 5 6 0 1.434112 -0.718718 -0.230869 6 1 0 2.040978 -1.242309 0.499116 7 1 0 1.348346 -1.236138 -1.180202 8 6 0 -0.304737 -1.396662 0.501654 9 1 0 -0.082497 -1.054368 1.509541 10 1 0 -0.234519 -2.472435 0.397346 11 6 0 1.437642 0.712003 -0.230315 12 1 0 1.355067 1.230498 -1.179381 13 1 0 2.047219 1.231875 0.500120 14 6 0 -0.297463 1.397898 0.501556 15 1 0 -0.221977 2.473338 0.397231 16 1 0 -0.077525 1.054675 1.509662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376378 0.000000 3 H 1.088718 2.138906 0.000000 4 H 2.138900 1.088711 2.462700 0.000000 5 C 2.676434 3.021695 3.407106 3.889467 0.000000 6 H 3.421303 3.887126 4.168480 4.844288 1.084118 7 H 2.793907 3.346339 3.194234 4.033833 1.084580 8 C 1.417051 2.419572 2.167817 3.403142 2.004943 9 H 2.170833 2.759563 3.084035 3.834701 2.332765 10 H 2.163005 3.389053 2.477255 4.279760 2.500901 11 C 3.022138 2.676233 3.890159 3.406761 1.430726 12 H 3.347488 2.794221 4.035376 3.194326 2.169186 13 H 3.887508 3.421449 4.844881 4.168619 2.171419 14 C 2.419645 1.417114 3.403236 2.167852 2.831054 15 H 3.389101 2.162996 4.279819 2.477179 3.650530 16 H 2.759599 2.170798 3.834712 3.083952 2.908508 6 7 8 9 10 6 H 0.000000 7 H 1.816559 0.000000 8 C 2.350790 2.363703 0.000000 9 H 2.359115 3.052060 1.087378 0.000000 10 H 2.588716 2.553928 1.083096 1.808591 0.000000 11 C 2.171501 2.169220 2.831631 2.908262 3.651126 12 H 3.066366 2.466646 3.533100 3.810184 4.327188 13 H 2.474192 3.066431 3.527167 3.283524 4.351873 14 C 3.526898 3.532018 2.794570 2.660047 3.872247 15 H 4.351710 4.326018 3.872293 3.701540 4.945789 16 H 3.284112 3.810027 2.660218 2.109049 3.701675 11 12 13 14 15 11 C 0.000000 12 H 1.084612 0.000000 13 H 1.084152 1.816535 0.000000 14 C 2.004166 2.363140 2.350554 0.000000 15 H 2.500091 2.552925 2.588643 1.083122 0.000000 16 H 2.332526 3.051915 2.359049 1.087406 1.808584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372464 3.9731417 2.5035479 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3269049274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000156 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100379296061 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.28D-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=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-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 -0.004939670 0.012426755 -0.006885087 2 6 -0.005007293 -0.012391793 -0.006879970 3 1 -0.001586284 -0.000709921 0.001896119 4 1 -0.001586183 0.000719780 0.001899022 5 6 -0.041998994 -0.021844182 0.017448847 6 1 0.002376548 0.000973280 -0.001337912 7 1 0.002317687 0.000956211 -0.000664747 8 6 0.046291222 0.011310730 -0.011345986 9 1 -0.003179376 -0.001228042 0.001423489 10 1 0.000737728 0.000571670 -0.000535372 11 6 -0.041904306 0.022033522 0.017438810 12 1 0.002316781 -0.000972112 -0.000666732 13 1 0.002365037 -0.000982586 -0.001337635 14 6 0.046237290 -0.011532798 -0.011340705 15 1 0.000728977 -0.000573658 -0.000530786 16 1 -0.003169164 0.001243144 0.001418645 ------------------------------------------------------------------- Cartesian Forces: Max 0.046291222 RMS 0.014730468 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006504491 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # 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 -1.243224 -0.680846 -0.291030 2 6 0 -1.239631 0.686830 -0.291144 3 1 0 -1.849124 -1.230225 -1.008855 4 1 0 -1.842557 1.239262 -1.009120 5 6 0 1.418140 -0.726752 -0.224187 6 1 0 2.051444 -1.237915 0.493385 7 1 0 1.358272 -1.231798 -1.183149 8 6 0 -0.287257 -1.392331 0.497173 9 1 0 -0.096288 -1.059759 1.515826 10 1 0 -0.230976 -2.469875 0.394830 11 6 0 1.421706 0.720109 -0.223637 12 1 0 1.364987 1.226090 -1.182336 13 1 0 2.057635 1.227439 0.494390 14 6 0 -0.280005 1.393484 0.497078 15 1 0 -0.218474 2.470769 0.394734 16 1 0 -0.091272 1.060133 1.515927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367680 0.000000 3 H 1.088211 2.135811 0.000000 4 H 2.135805 1.088205 2.469495 0.000000 5 C 2.662599 3.011054 3.397676 3.887606 0.000000 6 H 3.432269 3.892467 4.179858 4.853573 1.085021 7 H 2.804854 3.350508 3.212128 4.047435 1.085478 8 C 1.428758 2.418961 2.175736 3.407808 1.967673 9 H 2.173423 2.760969 3.078231 3.835401 2.330672 10 H 2.166951 3.384189 2.474968 4.280884 2.478154 11 C 3.011489 2.662401 3.888277 3.397339 1.446866 12 H 3.351655 2.805184 4.048961 3.212245 2.175884 13 H 3.892827 3.432387 4.854134 4.179973 2.178112 14 C 2.419039 1.428824 3.407905 2.175773 2.810573 15 H 3.384237 2.166940 4.280939 2.474886 3.644958 16 H 2.760995 2.173382 3.835401 3.078140 2.915353 6 7 8 9 10 6 H 0.000000 7 H 1.814192 0.000000 8 C 2.343796 2.357333 0.000000 9 H 2.385346 3.070799 1.088452 0.000000 10 H 2.595550 2.559016 1.083856 1.806433 0.000000 11 C 2.178199 2.175921 2.811143 2.915128 3.645526 12 H 3.057873 2.457898 3.522328 3.826292 4.323738 13 H 2.465362 3.057956 3.515924 3.303633 4.349458 14 C 3.515669 3.521253 2.785825 2.662706 3.865023 15 H 4.349322 4.322598 3.865071 3.706266 4.940661 16 H 3.304217 3.826113 2.662865 2.119899 3.706391 11 12 13 14 15 11 C 0.000000 12 H 1.085513 0.000000 13 H 1.085059 1.814159 0.000000 14 C 1.966897 2.356788 2.343531 0.000000 15 H 2.477374 2.558071 2.595471 1.083884 0.000000 16 H 2.330408 3.070644 2.385231 1.088483 1.806418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499137 4.0104068 2.5189062 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345191878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916054690743E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-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=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.16D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-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 -0.004768628 0.011862698 -0.007530444 2 6 -0.004831779 -0.011828050 -0.007525487 3 1 -0.001976956 -0.000921092 0.002426713 4 1 -0.001975590 0.000933086 0.002429498 5 6 -0.050561524 -0.024357336 0.021338780 6 1 0.002535100 0.001265732 -0.001560781 7 1 0.002452640 0.001243982 -0.000576703 8 6 0.054840316 0.014111297 -0.014766206 9 1 -0.003511356 -0.001449682 0.001372596 10 1 0.001009644 0.000719379 -0.000704382 11 6 -0.050451415 0.024584281 0.021325285 12 1 0.002450313 -0.001261127 -0.000578640 13 1 0.002521708 -0.001275612 -0.001560474 14 6 0.054768245 -0.014371717 -0.014757674 15 1 0.000999191 -0.000722432 -0.000699509 16 1 -0.003499908 0.001466593 0.001367429 ------------------------------------------------------------------- Cartesian Forces: Max 0.054840316 RMS 0.017436092 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 = 0.000018828 at pt 45 Maximum DWI gradient std dev = 0.004531506 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # 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 -1.244572 -0.677420 -0.293334 2 6 0 -1.240997 0.683414 -0.293447 3 1 0 -1.856833 -1.233899 -0.999331 4 1 0 -1.850259 1.242982 -0.999587 5 6 0 1.401836 -0.734260 -0.217257 6 1 0 2.060637 -1.233033 0.487728 7 1 0 1.366967 -1.226979 -1.185146 8 6 0 -0.269734 -1.387716 0.492218 9 1 0 -0.109032 -1.065140 1.520728 10 1 0 -0.226801 -2.467079 0.391978 11 6 0 1.405436 0.727689 -0.216711 12 1 0 1.373672 1.221209 -1.184341 13 1 0 2.066778 1.222522 0.488734 14 6 0 -0.262506 1.388786 0.492126 15 1 0 -0.214339 2.467960 0.391900 16 1 0 -0.103974 1.065575 1.520809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360839 0.000000 3 H 1.087642 2.133920 0.000000 4 H 2.133915 1.087635 2.476889 0.000000 5 C 2.648111 3.000028 3.388245 3.885569 0.000000 6 H 3.441391 3.896639 4.190217 4.861879 1.086185 7 H 2.813802 3.353537 3.229159 4.060257 1.086645 8 C 1.439417 2.418719 2.183406 3.412347 1.929897 9 H 2.174994 2.762248 3.071479 3.835529 2.326541 10 H 2.169882 3.379941 2.472545 4.282128 2.454850 11 C 3.000457 2.647916 3.886222 3.387916 1.461953 12 H 3.354681 2.814145 4.061767 3.229295 2.181720 13 H 3.896979 3.441484 4.862413 4.190310 2.183933 14 C 2.418803 1.439485 3.412447 2.183444 2.789369 15 H 3.379991 2.169868 4.282180 2.472456 3.638310 16 H 2.762266 2.174947 3.835519 3.071381 2.920230 6 7 8 9 10 6 H 0.000000 7 H 1.811000 0.000000 8 C 2.335503 2.349080 0.000000 9 H 2.408889 3.086506 1.089822 0.000000 10 H 2.600848 2.562277 1.084857 1.803712 0.000000 11 C 2.184023 2.181759 2.789931 2.920025 3.638852 12 H 3.048120 2.448197 3.509718 3.839688 4.318537 13 H 2.455563 3.048223 3.503232 3.321529 4.345459 14 C 3.502991 3.508653 2.776511 2.665207 3.857330 15 H 4.345348 4.317427 3.857378 3.710544 4.935054 16 H 3.322108 3.839488 2.665355 2.130721 3.710659 11 12 13 14 15 11 C 0.000000 12 H 1.086682 0.000000 13 H 1.086225 1.810960 0.000000 14 C 1.929127 2.348553 2.335212 0.000000 15 H 2.454103 2.561387 2.600766 1.084888 0.000000 16 H 2.326256 3.086340 2.408729 1.089856 1.803690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643698 4.0504044 2.5348871 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670955206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817283259488E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003887741 0.010044909 -0.007434903 2 6 -0.003940332 -0.010014111 -0.007430157 3 1 -0.002221501 -0.001078387 0.002843785 4 1 -0.002219037 0.001091702 0.002846319 5 6 -0.055896236 -0.024597582 0.023965098 6 1 0.002365222 0.001493973 -0.001639898 7 1 0.002279468 0.001469397 -0.000365107 8 6 0.059563185 0.016195796 -0.017610876 9 1 -0.003472457 -0.001548824 0.001108703 10 1 0.001290455 0.000843101 -0.000866507 11 6 -0.055777873 0.024845360 0.023946334 12 1 0.002275694 -0.001486129 -0.000367052 13 1 0.002350642 -0.001502788 -0.001639508 14 6 0.059471878 -0.016474539 -0.017598313 15 1 0.001278836 -0.000847338 -0.000861516 16 1 -0.003460202 0.001565460 0.001103596 ------------------------------------------------------------------- Cartesian Forces: Max 0.059563185 RMS 0.018978134 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 = 0.000014006 at pt 45 Maximum DWI gradient std dev = 0.003304932 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245532 -0.674786 -0.295415 2 6 0 -1.241971 0.680788 -0.295526 3 1 0 -1.864757 -1.237830 -0.989064 4 1 0 -1.858173 1.246960 -0.989312 5 6 0 1.385248 -0.741209 -0.210094 6 1 0 2.068362 -1.227735 0.482289 7 1 0 1.374245 -1.221744 -1.186178 8 6 0 -0.252220 -1.382843 0.486796 9 1 0 -0.120517 -1.070422 1.524223 10 1 0 -0.221910 -2.464051 0.388742 11 6 0 1.388883 0.734711 -0.209555 12 1 0 1.380936 1.215919 -1.185380 13 1 0 2.074452 1.217196 0.483296 14 6 0 -0.245021 1.383832 0.486708 15 1 0 -0.209489 2.464916 0.388682 16 1 0 -0.115416 1.070912 1.524287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355579 0.000000 3 H 1.087018 2.133062 0.000000 4 H 2.133057 1.087012 2.484799 0.000000 5 C 2.633001 2.988586 3.378751 3.883268 0.000000 6 H 3.448546 3.899457 4.199335 4.869025 1.087542 7 H 2.820612 3.355216 3.245035 4.072074 1.088014 8 C 1.449092 2.418720 2.190769 3.416701 1.891732 9 H 2.175608 2.763310 3.063823 3.835044 2.320250 10 H 2.171944 3.376205 2.470003 4.283456 2.430997 11 C 2.989012 2.632810 3.883906 3.378431 1.475924 12 H 3.356357 2.820965 4.073567 3.245186 2.186675 13 H 3.899779 3.448616 4.869534 4.199404 2.188867 14 C 2.418811 1.449162 3.416805 2.190806 2.767509 15 H 3.376255 2.171927 4.283506 2.469907 3.630558 16 H 2.763320 2.175555 3.835025 3.063719 2.922986 6 7 8 9 10 6 H 0.000000 7 H 1.807101 0.000000 8 C 2.325765 2.338842 0.000000 9 H 2.429314 3.098949 1.091424 0.000000 10 H 2.604338 2.563477 1.086068 1.800500 0.000000 11 C 2.188958 2.186715 2.768060 2.922803 3.631073 12 H 3.037289 2.437673 3.495273 3.850151 4.311515 13 H 2.444939 3.037410 3.489071 3.336856 4.339792 14 C 3.488846 3.494224 2.766684 2.667451 3.849199 15 H 4.339705 4.310436 3.849247 3.714294 4.928982 16 H 3.337428 3.849933 2.667586 2.141339 3.714400 11 12 13 14 15 11 C 0.000000 12 H 1.088052 0.000000 13 H 1.087584 1.807054 0.000000 14 C 1.890974 2.338335 2.325453 0.000000 15 H 2.430286 2.562638 2.604255 1.086101 0.000000 16 H 2.319947 3.098772 2.429111 1.091460 1.800471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807955 4.0932323 2.5515568 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7263606709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712841458886E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-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 -0.002689134 0.007941365 -0.006939609 2 6 -0.002730471 -0.007916071 -0.006935171 3 1 -0.002350025 -0.001185374 0.003164365 4 1 -0.002346693 0.001199343 0.003166576 5 6 -0.058749616 -0.023487127 0.025581346 6 1 0.002003442 0.001652076 -0.001605581 7 1 0.001923283 0.001628818 -0.000107762 8 6 0.061527239 0.017575276 -0.019826905 9 1 -0.003197081 -0.001559849 0.000750674 10 1 0.001554511 0.000934393 -0.001015397 11 6 -0.058626765 0.023742919 0.025556312 12 1 0.001918299 -0.001644137 -0.000109808 13 1 0.001988407 -0.001659006 -0.001605171 14 6 0.061416986 -0.017857833 -0.019809442 15 1 0.001542169 -0.000939726 -0.001010410 16 1 -0.003184552 0.001574934 0.000745982 ------------------------------------------------------------------- Cartesian Forces: Max 0.061527239 RMS 0.019695295 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 = 0.000010190 at pt 45 Maximum DWI gradient std dev = 0.002476483 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56760 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246117 -0.672787 -0.297286 2 6 0 -1.242566 0.678796 -0.297396 3 1 0 -1.872821 -1.241978 -0.978042 4 1 0 -1.866224 1.251157 -0.978282 5 6 0 1.368433 -0.747601 -0.202722 6 1 0 2.074536 -1.222099 0.477192 7 1 0 1.380020 -1.216157 -1.186294 8 6 0 -0.234764 -1.377759 0.480934 9 1 0 -0.130624 -1.075553 1.526366 10 1 0 -0.216275 -2.460824 0.385090 11 6 0 1.372104 0.741176 -0.202191 12 1 0 1.386692 1.210284 -1.185504 13 1 0 2.080575 1.211539 0.478201 14 6 0 -0.227599 1.378668 0.480852 15 1 0 -0.203896 2.461669 0.385046 16 1 0 -0.125482 1.076090 1.526415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351588 0.000000 3 H 1.086354 2.133044 0.000000 4 H 2.133038 1.086348 2.493144 0.000000 5 C 2.617329 2.976725 3.369163 3.880662 0.000000 6 H 3.453737 3.900841 4.207104 4.874935 1.089042 7 H 2.825275 3.355435 3.259602 4.082769 1.089538 8 C 1.457891 2.418860 2.197789 3.420844 1.853302 9 H 2.175374 2.764103 3.055324 3.833947 2.311811 10 H 2.173312 3.372873 2.467358 4.284847 2.406648 11 C 2.977149 2.617146 3.881286 3.368853 1.488782 12 H 3.356571 2.825635 4.084245 3.259767 2.190777 13 H 3.901146 3.453785 4.875421 4.207153 2.192950 14 C 2.418956 1.457961 3.420952 2.197823 2.745108 15 H 3.372924 2.173292 4.284894 2.467253 3.621755 16 H 2.764106 2.175318 3.833920 3.055216 2.923619 6 7 8 9 10 6 H 0.000000 7 H 1.802658 0.000000 8 C 2.314544 2.326649 0.000000 9 H 2.446420 3.108109 1.093207 0.000000 10 H 2.605904 2.562538 1.087454 1.796892 0.000000 11 C 2.193040 2.190816 2.745646 2.923457 3.622244 12 H 3.025586 2.426450 3.479095 3.857659 4.302708 13 H 2.433646 3.025727 3.473509 3.349453 4.332486 14 C 3.473303 3.478065 2.756437 2.669402 3.840703 15 H 4.332423 4.301663 3.840749 3.717515 4.922508 16 H 3.350018 3.857425 2.669522 2.151649 3.717610 11 12 13 14 15 11 C 0.000000 12 H 1.089577 0.000000 13 H 1.089084 1.802605 0.000000 14 C 1.852564 2.326163 2.314219 0.000000 15 H 2.405976 2.561750 2.605823 1.087488 0.000000 16 H 2.311495 3.107922 2.446178 1.093244 1.796858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992282 4.1388468 2.5689153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9124854779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606526243914E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-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 -0.001417527 0.006023998 -0.006257624 2 6 -0.001449382 -0.006004638 -0.006253507 3 1 -0.002389770 -0.001247266 0.003403402 4 1 -0.002385852 0.001261375 0.003405232 5 6 -0.059614171 -0.021618687 0.026352637 6 1 0.001551176 0.001743094 -0.001487977 7 1 0.001479778 0.001727155 0.000144672 8 6 0.061423584 0.018264667 -0.021381894 9 1 -0.002788233 -0.001513490 0.000375129 10 1 0.001780857 0.000988156 -0.001146511 11 6 -0.059488481 0.021872262 0.026320844 12 1 0.001473925 -0.001740585 0.000142422 13 1 0.001536368 -0.001747864 -0.001487608 14 6 0.061295536 -0.018540157 -0.021358748 15 1 0.001768151 -0.000994386 -0.001141590 16 1 -0.002775959 0.001526368 0.000371122 ------------------------------------------------------------------- Cartesian Forces: Max 0.061423584 RMS 0.019788395 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= -0.0038911251 Current lowest Hessian eigenvalue = 0.0003093573 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967767 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82887 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246348 -0.671277 -0.298967 2 6 0 -1.242806 0.677291 -0.299075 3 1 0 -1.880985 -1.246314 -0.966223 4 1 0 -1.874374 1.255541 -0.966458 5 6 0 1.351450 -0.753458 -0.195164 6 1 0 2.079163 -1.216191 0.472535 7 1 0 1.384289 -1.210262 -1.185582 8 6 0 -0.217408 -1.372520 0.474665 9 1 0 -0.139322 -1.080523 1.527260 10 1 0 -0.209900 -2.457442 0.380989 11 6 0 1.355157 0.747104 -0.194642 12 1 0 1.390941 1.204346 -1.184800 13 1 0 2.085153 1.205616 0.473544 14 6 0 -0.210282 1.373353 0.474590 15 1 0 -0.197565 2.458265 0.380962 16 1 0 -0.134140 1.081101 1.527296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348573 0.000000 3 H 1.085662 2.133686 0.000000 4 H 2.133680 1.085657 2.501864 0.000000 5 C 2.601170 2.964456 3.359475 3.877745 0.000000 6 H 3.457046 3.900786 4.213514 4.879611 1.090646 7 H 2.827869 3.354158 3.272832 4.092320 1.091182 8 C 1.465935 2.419058 2.204443 3.424774 1.814724 9 H 2.174418 2.764614 3.046035 3.832262 2.301329 10 H 2.174155 3.369856 2.464616 4.286295 2.381875 11 C 2.964881 2.600998 3.878358 3.359178 1.500566 12 H 3.355288 2.828236 4.093777 3.273007 2.194068 13 H 3.901077 3.457076 4.880075 4.213543 2.196237 14 C 2.419160 1.466003 3.424886 2.204473 2.722297 15 H 3.369909 2.174132 4.286341 2.464503 3.611998 16 H 2.764611 2.174359 3.832227 3.045924 2.922234 6 7 8 9 10 6 H 0.000000 7 H 1.797843 0.000000 8 C 2.301886 2.312613 0.000000 9 H 2.460188 3.114119 1.095133 0.000000 10 H 2.605550 2.559500 1.088984 1.792992 0.000000 11 C 2.196323 2.194104 2.722818 2.922094 3.612460 12 H 3.013206 2.414618 3.461337 3.862331 4.292212 13 H 2.421815 3.013367 3.456671 3.359321 4.323636 14 C 3.456486 3.460332 2.745883 2.671078 3.831938 15 H 4.323598 4.291202 3.831983 3.720271 4.915722 16 H 3.359878 3.862082 2.671184 2.161631 3.720355 11 12 13 14 15 11 C 0.000000 12 H 1.091221 0.000000 13 H 1.090688 1.797786 0.000000 14 C 1.814017 2.312154 2.301555 0.000000 15 H 2.381247 2.558764 2.605475 1.089019 0.000000 16 H 2.301006 3.113924 2.459910 1.095170 1.792954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196050 4.1871257 2.5869167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1246510881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.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=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501288886045E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-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 -0.000207529 0.004449462 -0.005501422 2 6 -0.000232515 -0.004435761 -0.005497613 3 1 -0.002361281 -0.001269010 0.003569616 4 1 -0.002357066 0.001282844 0.003571031 5 6 -0.058757569 -0.019314651 0.026362809 6 1 0.001077766 0.001773080 -0.001312569 7 1 0.001016707 0.001771701 0.000362162 8 6 0.059625578 0.018275060 -0.022249257 9 1 -0.002318387 -0.001433783 0.000027817 10 1 0.001953971 0.001001304 -0.001256857 11 6 -0.058629873 0.019557269 0.026324235 12 1 0.001010363 -0.001783072 0.000359579 13 1 0.001063769 -0.001775787 -0.001312328 14 6 0.059481662 -0.018534722 -0.022219860 15 1 0.001941228 -0.001008141 -0.001252048 16 1 -0.002306826 0.001444207 0.000024705 ------------------------------------------------------------------- Cartesian Forces: Max 0.059625578 RMS 0.019354783 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001660949 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09014 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246246 -0.670132 -0.300478 2 6 0 -1.242710 0.676149 -0.300586 3 1 0 -1.889249 -1.250822 -0.953522 4 1 0 -1.882623 1.260097 -0.953753 5 6 0 1.334348 -0.758799 -0.187438 6 1 0 2.082304 -1.210054 0.468388 7 1 0 1.387110 -1.204076 -1.184146 8 6 0 -0.200187 -1.367189 0.468018 9 1 0 -0.146644 -1.085367 1.527025 10 1 0 -0.202797 -2.453961 0.376392 11 6 0 1.338093 0.752515 -0.186929 12 1 0 1.393740 1.198123 -1.183373 13 1 0 2.088246 1.199472 0.469397 14 6 0 -0.193106 1.367947 0.467953 15 1 0 -0.190506 2.454759 0.376381 16 1 0 -0.141423 1.085977 1.527052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346286 0.000000 3 H 1.084952 2.134844 0.000000 4 H 2.134837 1.084948 2.510928 0.000000 5 C 2.584590 2.951798 3.349709 3.874543 0.000000 6 H 3.458600 3.899333 4.218616 4.883111 1.092326 7 H 2.828521 3.351400 3.284799 4.100778 1.092923 8 C 1.473334 2.419263 2.210712 3.428506 1.776108 9 H 2.172858 2.764862 3.035978 3.830024 2.288967 10 H 2.174623 3.367092 2.461775 4.287811 2.356754 11 C 2.952224 2.584433 3.875146 3.349428 1.511319 12 H 3.352523 2.828895 4.102217 3.284985 2.196579 13 H 3.899611 3.458614 4.883555 4.218630 2.198777 14 C 2.419372 1.473400 3.428622 2.210735 2.699204 15 H 3.367146 2.174597 4.287856 2.461653 3.601393 16 H 2.764854 2.172798 3.829983 3.035867 2.919002 6 7 8 9 10 6 H 0.000000 7 H 1.792818 0.000000 8 C 2.287893 2.296903 0.000000 9 H 2.470722 3.117201 1.097172 0.000000 10 H 2.603354 2.554466 1.090631 1.788899 0.000000 11 C 2.198856 2.196609 2.699704 2.918885 3.601827 12 H 3.000292 2.402208 3.442168 3.864372 4.280131 13 H 2.409533 3.000473 3.438703 3.366571 4.313363 14 C 3.438543 3.441194 2.735145 2.672553 3.823017 15 H 4.313350 4.279158 3.823059 3.722687 4.908736 16 H 3.367118 3.864110 2.672644 2.171349 3.722760 11 12 13 14 15 11 C 0.000000 12 H 1.092961 0.000000 13 H 1.092367 1.792760 0.000000 14 C 1.775443 2.296475 2.287565 0.000000 15 H 2.356177 2.553782 2.603288 1.090666 0.000000 16 H 2.288645 3.117003 2.470413 1.097209 1.788859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418083 4.2379216 2.6054895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3615605588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399716566220E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-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 0.000866423 0.003223159 -0.004724262 2 6 0.000845685 -0.003214435 -0.004720712 3 1 -0.002279006 -0.001253949 0.003665759 4 1 -0.002274795 0.001267165 0.003666742 5 6 -0.056285292 -0.016729929 0.025636569 6 1 0.000629830 0.001748189 -0.001099787 7 1 0.000581299 0.001769020 0.000527833 8 6 0.056295189 0.017602915 -0.022394689 9 1 -0.001837791 -0.001338880 -0.000264647 10 1 0.002062281 0.000971595 -0.001344341 11 6 -0.056156646 0.016953799 0.025591682 12 1 0.000574823 -0.001778487 0.000524881 13 1 0.000617122 -0.001749172 -0.001099743 14 6 0.056138386 -0.017839169 -0.022358865 15 1 0.002049813 -0.000978706 -0.001339684 16 1 -0.001827320 0.001346885 -0.000266735 ------------------------------------------------------------------- Cartesian Forces: Max 0.056295189 RMS 0.018427657 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489151 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 = 2.35142 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245825 -0.669255 -0.301840 2 6 0 -1.242295 0.675274 -0.301946 3 1 0 -1.897662 -1.255505 -0.939785 4 1 0 -1.891021 1.264828 -0.940013 5 6 0 1.317173 -0.763638 -0.179559 6 1 0 2.084051 -1.203703 0.464807 7 1 0 1.388580 -1.197577 -1.182090 8 6 0 -0.183138 -1.361832 0.461014 9 1 0 -0.152671 -1.090165 1.525783 10 1 0 -0.194966 -2.450444 0.371215 11 6 0 1.320958 0.757420 -0.179065 12 1 0 1.395187 1.191592 -1.181329 13 1 0 2.089949 1.193119 0.465816 14 6 0 -0.176107 1.362521 0.460962 15 1 0 -0.182720 2.451216 0.371221 16 1 0 -0.147414 1.090801 1.525803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344533 0.000000 3 H 1.084231 2.136411 0.000000 4 H 2.136404 1.084227 2.520343 0.000000 5 C 2.567648 2.938762 3.339916 3.871107 0.000000 6 H 3.458534 3.896543 4.222511 4.885526 1.094060 7 H 2.827376 3.347197 3.295673 4.108263 1.094747 8 C 1.480174 2.419447 2.216560 3.432068 1.737556 9 H 2.170797 2.764896 3.025122 3.827271 2.274918 10 H 2.174843 3.364544 2.458816 4.289426 2.331358 11 C 2.939192 2.567511 3.871703 3.339658 1.521063 12 H 3.348312 2.827757 4.109682 3.295870 2.198307 13 H 3.896809 3.458536 4.885951 4.222513 2.200588 14 C 2.419561 1.480235 3.432187 2.216575 2.675949 15 H 3.364601 2.174816 4.289469 2.458687 3.590031 16 H 2.764884 2.170737 3.827225 3.025013 2.914140 6 7 8 9 10 6 H 0.000000 7 H 1.787732 0.000000 8 C 2.272699 2.279708 0.000000 9 H 2.478202 3.117623 1.099302 0.000000 10 H 2.599430 2.547558 1.092374 1.784707 0.000000 11 C 2.200656 2.198328 2.676422 2.914045 3.590435 12 H 2.986928 2.389178 3.421750 3.864031 4.266545 13 H 2.396830 2.987129 3.419754 3.371388 4.301783 14 C 3.419625 3.420814 2.724362 2.673960 3.814068 15 H 4.301796 4.265613 3.814105 3.724956 4.901676 16 H 3.371928 3.863759 2.674034 2.180971 3.725017 11 12 13 14 15 11 C 0.000000 12 H 1.094782 0.000000 13 H 1.094099 1.787675 0.000000 14 C 1.736947 2.279320 2.272384 0.000000 15 H 2.330838 2.546931 2.599381 1.092408 0.000000 16 H 2.274606 3.117425 2.477869 1.099337 1.784667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656954 4.2910947 2.6245457 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217626552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304328105459E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=9.99D-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=1.32D-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 0.001757131 0.002292588 -0.003946284 2 6 0.001738330 -0.002287897 -0.003942908 3 1 -0.002152563 -0.001203071 0.003688817 4 1 -0.002148671 0.001215373 0.003689369 5 6 -0.052187464 -0.013924291 0.024156641 6 1 0.000239249 0.001672784 -0.000865427 7 1 0.000206727 0.001723162 0.000632508 8 6 0.051458697 0.016224919 -0.021769857 9 1 -0.001381663 -0.001242452 -0.000486994 10 1 0.002096248 0.000896815 -0.001407195 11 6 -0.052060095 0.014122128 0.024106635 12 1 0.000200422 -0.001731024 0.000629189 13 1 0.000228198 -0.001672531 -0.000865635 14 6 0.051293629 -0.016430917 -0.021728110 15 1 0.002084385 -0.000903850 -0.001402741 16 1 -0.001372560 0.001248265 -0.000488007 ------------------------------------------------------------------- Cartesian Forces: Max 0.052187464 RMS 0.017000559 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431289 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 = 2.61271 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245087 -0.668572 -0.303068 2 6 0 -1.241564 0.674592 -0.303173 3 1 0 -1.906342 -1.260388 -0.924740 4 1 0 -1.899685 1.269760 -0.924967 5 6 0 1.299969 -0.767960 -0.171529 6 1 0 2.084507 -1.197118 0.461848 7 1 0 1.388815 -1.190694 -1.179514 8 6 0 -0.166302 -1.356537 0.453658 9 1 0 -0.157516 -1.095070 1.523641 10 1 0 -0.186371 -2.446971 0.365306 11 6 0 1.303797 0.761806 -0.171053 12 1 0 1.395397 1.184679 -1.178768 13 1 0 2.090363 1.186536 0.462855 14 6 0 -0.159330 1.357160 0.453622 15 1 0 -0.174173 2.447715 0.365331 16 1 0 -0.152225 1.095727 1.523658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343168 0.000000 3 H 1.083504 2.138322 0.000000 4 H 2.138314 1.083502 2.530158 0.000000 5 C 2.550390 2.925350 3.330201 3.867526 0.000000 6 H 3.456972 3.892467 4.225340 4.886975 1.095830 7 H 2.824573 3.341580 3.305726 4.114956 1.096646 8 C 1.486508 2.419600 2.221928 3.435500 1.699186 9 H 2.168311 2.764798 3.013351 3.824036 2.259395 10 H 2.174927 3.362209 2.455707 4.291194 2.305748 11 C 2.925785 2.550280 3.868114 3.329970 1.529770 12 H 3.342685 2.824964 4.116353 3.305937 2.199190 13 H 3.892722 3.456967 4.887382 4.225335 2.201640 14 C 2.419718 1.486563 3.435621 2.221932 2.652640 15 H 3.362269 2.174899 4.291238 2.455573 3.577971 16 H 2.764782 2.168254 3.823984 3.013249 2.907895 6 7 8 9 10 6 H 0.000000 7 H 1.782722 0.000000 8 C 2.256463 2.261227 0.000000 9 H 2.482838 3.115659 1.101501 0.000000 10 H 2.593904 2.538881 1.094192 1.780507 0.000000 11 C 2.201693 2.199199 2.653080 2.907819 3.578342 12 H 2.973121 2.375382 3.400221 3.861581 4.251475 13 H 2.383662 2.973342 3.399977 3.374012 4.288986 14 C 3.399883 3.399330 2.713706 2.675514 3.805252 15 H 4.289028 4.250588 3.805285 3.727370 4.894701 16 H 3.374544 3.861303 2.675573 2.190803 3.727419 11 12 13 14 15 11 C 0.000000 12 H 1.096677 0.000000 13 H 1.095865 1.782668 0.000000 14 C 1.698648 2.260889 2.256172 0.000000 15 H 2.305297 2.538316 2.593878 1.094224 0.000000 16 H 2.259104 3.115469 2.482488 1.101533 1.780470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911118 4.3465318 2.6439785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038095829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217752137574E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-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 0.002423378 0.001591396 -0.003167940 2 6 0.002404634 -0.001589574 -0.003164609 3 1 -0.001987287 -0.001113937 0.003629110 4 1 -0.001984051 0.001125056 0.003629252 5 6 -0.046371625 -0.010910018 0.021875953 6 1 -0.000071138 0.001548064 -0.000621568 7 1 -0.000082660 0.001634113 0.000671384 8 6 0.045057654 0.014098092 -0.020311902 9 1 -0.000975346 -0.001155050 -0.000630017 10 1 0.002046192 0.000774421 -0.001443412 11 6 -0.046249929 0.011075018 0.021823075 12 1 -0.000088560 -0.001640770 0.000667777 13 1 -0.000080283 -0.001547153 -0.000622055 14 6 0.044891482 -0.014267650 -0.020265815 15 1 0.002035315 -0.000781038 -0.001439233 16 1 -0.000967776 0.001159031 -0.000630002 ------------------------------------------------------------------- Cartesian Forces: Max 0.046371625 RMS 0.015042516 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509108 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87399 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244018 -0.668029 -0.304169 2 6 0 -1.240503 0.674049 -0.304272 3 1 0 -1.915518 -1.265521 -0.907909 4 1 0 -1.908848 1.274943 -0.908136 5 6 0 1.282795 -0.771706 -0.163339 6 1 0 2.083769 -1.190232 0.459593 7 1 0 1.387946 -1.183284 -1.176506 8 6 0 -0.149750 -1.351431 0.445924 9 1 0 -0.161328 -1.100363 1.520673 10 1 0 -0.176910 -2.443657 0.358377 11 6 0 1.286670 0.765610 -0.162884 12 1 0 1.394501 1.177240 -1.175777 13 1 0 2.089586 1.179653 0.460597 14 6 0 -0.142843 1.351994 0.445906 15 1 0 -0.164760 2.444371 0.358421 16 1 0 -0.156005 1.101035 1.520692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342083 0.000000 3 H 1.082780 2.140550 0.000000 4 H 2.140541 1.082779 2.540473 0.000000 5 C 2.532857 2.911546 3.320760 3.863946 0.000000 6 H 3.454011 3.887135 4.227296 4.887613 1.097619 7 H 2.820229 3.334549 3.315386 4.121135 1.098618 8 C 1.492347 2.419733 2.226698 3.438858 1.661164 9 H 2.165451 2.764703 3.000412 3.820343 2.242633 10 H 2.174981 3.360123 2.452396 4.293210 2.279988 11 C 2.911987 2.532781 3.864527 3.320566 1.537321 12 H 3.335641 2.820632 4.122507 3.315613 2.199068 13 H 3.887379 3.454006 4.888000 4.227291 2.201820 14 C 2.419854 1.492392 3.438979 2.226689 2.629396 15 H 3.360187 2.174954 4.293255 2.452258 3.565221 16 H 2.764683 2.165398 3.820285 3.000318 2.900562 6 7 8 9 10 6 H 0.000000 7 H 1.777931 0.000000 8 C 2.239370 2.241664 0.000000 9 H 2.484840 3.111575 1.103747 0.000000 10 H 2.586887 2.528473 1.096065 1.776405 0.000000 11 C 2.201855 2.199062 2.629793 2.900504 3.565554 12 H 2.958792 2.360534 3.377692 3.857321 4.234838 13 H 2.369893 2.959033 3.379531 3.374737 4.275024 14 C 3.379482 3.376858 2.703434 2.677596 3.796813 15 H 4.275098 4.234003 3.796840 3.730413 4.888043 16 H 3.375266 3.857042 2.677640 2.201404 3.730449 11 12 13 14 15 11 C 0.000000 12 H 1.098644 0.000000 13 H 1.097650 1.777883 0.000000 14 C 1.660716 2.241388 2.239119 0.000000 15 H 2.279616 2.527979 2.586896 1.096093 0.000000 16 H 2.242376 3.111401 2.484484 1.103775 1.776374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178781 4.4041507 2.6636379 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061733675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 -0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142825953301E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-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 0.002812560 0.001056828 -0.002374714 2 6 0.002792494 -0.001056446 -0.002371258 3 1 -0.001783815 -0.000978899 0.003467147 4 1 -0.001781602 0.000988577 0.003466948 5 6 -0.038693854 -0.007692716 0.018729899 6 1 -0.000283404 0.001370422 -0.000377793 7 1 -0.000266813 0.001495820 0.000642417 8 6 0.036994718 0.011166603 -0.017948622 9 1 -0.000638086 -0.001085332 -0.000687722 10 1 0.001899561 0.000601710 -0.001449974 11 6 -0.038585492 0.007818822 0.018677950 12 1 -0.000272156 -0.001501701 0.000638711 13 1 -0.000290528 -0.001369473 -0.000378558 14 6 0.036838339 -0.011294565 -0.017901403 15 1 0.001890150 -0.000607585 -0.001446192 16 1 -0.000632072 0.001087934 -0.000686837 ------------------------------------------------------------------- Cartesian Forces: Max 0.038693854 RMS 0.012511665 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813541 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13527 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242576 -0.667588 -0.305125 2 6 0 -1.239072 0.673609 -0.305227 3 1 0 -1.925666 -1.270976 -0.888392 4 1 0 -1.918986 1.280453 -0.888621 5 6 0 1.265764 -0.774724 -0.154952 6 1 0 2.081916 -1.182914 0.458217 7 1 0 1.386134 -1.175083 -1.173133 8 6 0 -0.133616 -1.346756 0.437721 9 1 0 -0.164309 -1.106609 1.516907 10 1 0 -0.166356 -2.440711 0.349817 11 6 0 1.269688 0.768681 -0.154522 12 1 0 1.392660 1.169006 -1.172426 13 1 0 2.087697 1.172338 0.459215 14 6 0 -0.126782 1.347267 0.437727 15 1 0 -0.154257 2.441393 0.349881 16 1 0 -0.158954 1.107294 1.516932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341202 0.000000 3 H 1.082076 2.143106 0.000000 4 H 2.143096 1.082077 2.551438 0.000000 5 C 2.515114 2.897318 3.312013 3.860655 0.000000 6 H 3.449710 3.880527 4.228691 4.887675 1.099409 7 H 2.814446 3.326053 3.325401 4.127278 1.100668 8 C 1.497626 2.419892 2.230642 3.442231 1.623806 9 H 2.162222 2.764863 2.985777 3.816219 2.224942 10 H 2.175123 3.358390 2.448798 4.295637 2.254167 11 C 2.897762 2.515080 3.861225 3.311866 1.543410 12 H 3.327125 2.814865 4.128617 3.325653 2.197599 13 H 3.880756 3.449709 4.888038 4.228695 2.200870 14 C 2.420014 1.497660 3.442350 2.230618 2.606395 15 H 3.358458 2.175098 4.295684 2.448660 3.551722 16 H 2.764839 2.162175 3.816153 2.985696 2.892578 6 7 8 9 10 6 H 0.000000 7 H 1.773549 0.000000 8 C 2.221677 2.221253 0.000000 9 H 2.484386 3.105621 1.106009 0.000000 10 H 2.578474 2.516230 1.097969 1.772549 0.000000 11 C 2.200883 2.197578 2.606739 2.892531 3.552010 12 H 2.943738 2.344098 3.354273 3.851635 4.216373 13 H 2.355260 2.944000 3.358650 3.373996 4.259911 14 C 3.358658 3.353510 2.694031 2.680960 3.789204 15 H 4.260025 4.215599 3.789224 3.735020 4.882119 16 H 3.374527 3.851363 2.680989 2.213910 3.735044 11 12 13 14 15 11 C 0.000000 12 H 1.100686 0.000000 13 H 1.099432 1.773510 0.000000 14 C 1.623467 2.221052 2.221481 0.000000 15 H 2.253887 2.515818 2.578529 1.097991 0.000000 16 H 2.224732 3.105472 2.484037 1.106031 1.772526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457031 4.4638604 2.6832351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264969848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825905881962E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=4.76D-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=8.33D-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 0.002836599 0.000634227 -0.001534270 2 6 0.002814519 -0.000633472 -0.001530444 3 1 -0.001534893 -0.000781135 0.003165794 4 1 -0.001534115 0.000789112 0.003165399 5 6 -0.029015253 -0.004332925 0.014659894 6 1 -0.000381637 0.001128913 -0.000143175 7 1 -0.000325157 0.001292470 0.000546767 8 6 0.027209919 0.007385939 -0.014617929 9 1 -0.000385628 -0.001041090 -0.000656449 10 1 0.001636704 0.000377422 -0.001421294 11 6 -0.028932069 0.004415501 0.014614729 12 1 -0.000329878 -0.001297945 0.000543316 13 1 -0.000386785 -0.001128496 -0.000144169 14 6 0.027079274 -0.007469089 -0.014575047 15 1 0.001629402 -0.000382269 -0.001418114 16 1 -0.000381002 0.001042836 -0.000655010 ------------------------------------------------------------------- Cartesian Forces: Max 0.029015253 RMS 0.009380081 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002625614 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39649 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240686 -0.667227 -0.305832 2 6 0 -1.237197 0.673249 -0.305931 3 1 0 -1.937890 -1.276801 -0.864285 4 1 0 -1.931208 1.286340 -0.864517 5 6 0 1.249211 -0.776654 -0.146279 6 1 0 2.079000 -1.174956 0.458173 7 1 0 1.383722 -1.165596 -1.169421 8 6 0 -0.118258 -1.343114 0.428798 9 1 0 -0.166816 -1.115250 1.512252 10 1 0 -0.154250 -2.438635 0.338089 11 6 0 1.253182 0.770653 -0.145877 12 1 0 1.390213 1.159474 -1.168740 13 1 0 2.084746 1.164377 0.459162 14 6 0 -0.111502 1.343581 0.428830 15 1 0 -0.142201 2.439283 0.338176 16 1 0 -0.161427 1.115949 1.512287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340481 0.000000 3 H 1.081455 2.146026 0.000000 4 H 2.146014 1.081458 2.563150 0.000000 5 C 2.497402 2.882695 3.305040 3.858351 0.000000 6 H 3.444097 3.872581 4.230210 4.887664 1.101162 7 H 2.807432 3.316050 3.337452 4.134456 1.102809 8 C 1.502113 2.420242 2.233276 3.445791 1.587943 9 H 2.158552 2.765906 2.968288 3.811791 2.206922 10 H 2.175514 3.357285 2.444777 4.298754 2.228564 11 C 2.883133 2.497417 3.858901 3.304954 1.547311 12 H 3.317088 2.807871 4.135747 3.337737 2.194060 13 H 3.872788 3.444108 4.887992 4.230235 2.198245 14 C 2.420358 1.502135 3.445903 2.233239 2.584122 15 H 3.357354 2.175493 4.298802 2.444647 3.537368 16 H 2.765876 2.158513 3.811714 2.968224 2.884906 6 7 8 9 10 6 H 0.000000 7 H 1.769904 0.000000 8 C 2.203880 2.200400 0.000000 9 H 2.481600 3.098075 1.108221 0.000000 10 H 2.568796 2.501714 1.099859 1.769227 0.000000 11 C 2.198237 2.194024 2.584397 2.884859 3.537600 12 H 2.927599 2.325079 3.330248 3.845312 4.195508 13 H 2.339340 2.927882 3.337913 3.372719 4.243755 14 C 3.337992 3.329576 2.686703 2.687511 3.783546 15 H 4.243920 4.194812 3.783558 3.743496 4.877933 16 H 3.373265 3.845060 2.687527 2.231205 3.743509 11 12 13 14 15 11 C 0.000000 12 H 1.102818 0.000000 13 H 1.101177 1.769877 0.000000 14 C 1.587733 2.200289 2.203756 0.000000 15 H 2.228391 2.501399 2.568913 1.099874 0.000000 16 H 2.206775 3.097965 2.481272 1.108236 1.769214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737331 4.5252285 2.7019233 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575205539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400224908648E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002319683 0.000276704 -0.000582629 2 6 0.002296219 -0.000273164 -0.000578123 3 1 -0.001213003 -0.000485319 0.002650909 4 1 -0.001214094 0.000491300 0.002650617 5 6 -0.017396021 -0.001107272 0.009694570 6 1 -0.000351036 0.000801282 0.000069712 7 1 -0.000230318 0.000990536 0.000394167 8 6 0.015913917 0.002820061 -0.010345145 9 1 -0.000230153 -0.001028796 -0.000538777 10 1 0.001223747 0.000109499 -0.001344921 11 6 -0.017353189 0.001144631 0.009664165 12 1 -0.000234433 -0.000995753 0.000391538 13 1 -0.000354461 -0.000801741 0.000068627 14 6 0.015830162 -0.002859162 -0.010314717 15 1 0.001219436 -0.000113056 -0.001342693 16 1 -0.000226455 0.001030250 -0.000537302 ------------------------------------------------------------------- Cartesian Forces: Max 0.017396021 RMS 0.005717976 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005013852 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65742 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238425 -0.666952 -0.305654 2 6 0 -1.234967 0.672982 -0.305747 3 1 0 -1.955228 -1.282347 -0.831397 4 1 0 -1.948573 1.291971 -0.831628 5 6 0 1.234830 -0.776632 -0.137212 6 1 0 2.075153 -1.166391 0.461102 7 1 0 1.382372 -1.154159 -1.165180 8 6 0 -0.105146 -1.342693 0.418366 9 1 0 -0.169798 -1.131339 1.506276 10 1 0 -0.140063 -2.439193 0.318108 11 6 0 1.238827 0.770650 -0.136836 12 1 0 1.388807 1.147961 -1.164530 13 1 0 2.080858 1.155797 0.462075 14 6 0 -0.098459 1.343134 0.418426 15 1 0 -0.128049 2.439802 0.318218 16 1 0 -0.164354 1.132063 1.506325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339938 0.000000 3 H 1.081168 2.149045 0.000000 4 H 2.149032 1.081171 2.574327 0.000000 5 C 2.481409 2.868742 3.303651 3.859454 0.000000 6 H 3.437609 3.863709 4.234143 4.889280 1.102740 7 H 2.800845 3.305682 3.356697 4.146083 1.104995 8 C 1.505042 2.421524 2.233462 3.449951 1.557121 9 H 2.154231 2.770124 2.945382 3.808184 2.190856 10 H 2.176308 3.357624 2.440179 4.302811 2.204939 11 C 2.869142 2.481477 3.859948 3.303638 1.547288 12 H 3.306648 2.801304 4.147281 3.357032 2.187041 13 H 3.863866 3.437638 4.889540 4.234208 2.192987 14 C 2.421624 1.505052 3.450044 2.233422 2.565112 15 H 3.357688 2.176293 4.302858 2.440075 3.522826 16 H 2.770081 2.154199 3.808090 2.945340 2.881327 6 7 8 9 10 6 H 0.000000 7 H 1.767736 0.000000 8 C 2.187833 2.180796 0.000000 9 H 2.476575 3.089730 1.110135 0.000000 10 H 2.558839 2.483800 1.101628 1.767232 0.000000 11 C 2.192966 2.187004 2.565293 2.881251 3.522983 12 H 2.910322 2.302129 3.307689 3.841571 4.171730 13 H 2.322195 2.910625 3.320086 3.374433 4.228140 14 C 3.320260 3.307135 2.685835 2.703984 3.783886 15 H 4.228373 4.171139 3.783889 3.763811 4.879009 16 H 3.375022 3.841369 2.703993 2.263409 3.763817 11 12 13 14 15 11 C 0.000000 12 H 1.104994 0.000000 13 H 1.102746 1.767722 0.000000 14 C 1.557044 2.180780 2.187789 0.000000 15 H 2.204879 2.483596 2.559029 1.101634 0.000000 16 H 2.190780 3.089665 2.476287 1.110143 1.767229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973016 4.5841433 2.7155748 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561473657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165498347656E-02 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-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=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-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 0.000914656 -0.000041266 0.000581890 2 6 0.000893718 0.000050619 0.000587347 3 1 -0.000729964 -0.000036176 0.001785796 4 1 -0.000733103 0.000039649 0.001786282 5 6 -0.005263179 0.000923513 0.004429014 6 1 -0.000193034 0.000368127 0.000235355 7 1 0.000046734 0.000538415 0.000229102 8 6 0.004786427 -0.001784774 -0.005701338 9 1 -0.000160250 -0.001035476 -0.000375258 10 1 0.000624033 -0.000133105 -0.001187742 11 6 -0.005267559 -0.000925134 0.004419734 12 1 0.000043312 -0.000542927 0.000228007 13 1 -0.000195210 -0.000369062 0.000234479 14 6 0.004766478 0.001779386 -0.005691229 15 1 0.000623544 0.000131143 -0.001187033 16 1 -0.000156603 0.001037067 -0.000374407 ------------------------------------------------------------------- Cartesian Forces: Max 0.005701338 RMS 0.002190044 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 = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014474314 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91534 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238154 -0.666808 -0.301909 2 6 0 -1.234745 0.672869 -0.301984 3 1 0 -1.977975 -1.282574 -0.794842 4 1 0 -1.971411 1.292317 -0.795039 5 6 0 1.230065 -0.774903 -0.129242 6 1 0 2.071738 -1.160807 0.471135 7 1 0 1.389891 -1.144700 -1.159672 8 6 0 -0.099614 -1.350769 0.405995 9 1 0 -0.174031 -1.164998 1.498663 10 1 0 -0.129008 -2.446212 0.281320 11 6 0 1.234033 0.768891 -0.128877 12 1 0 1.396236 1.138374 -1.159042 13 1 0 2.077386 1.150194 0.472086 14 6 0 -0.092932 1.351211 0.406066 15 1 0 -0.116960 2.446790 0.281426 16 1 0 -0.168459 1.165776 1.498722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339681 0.000000 3 H 1.081428 2.149199 0.000000 4 H 2.149189 1.081432 2.574899 0.000000 5 C 2.476611 2.863769 3.315460 3.868609 0.000000 6 H 3.434678 3.859133 4.244726 4.895719 1.103534 7 H 2.805487 3.305737 3.390373 4.167776 1.106381 8 C 1.505059 2.425874 2.230448 3.454274 1.544716 9 H 2.150025 2.783019 2.920308 3.811829 2.184888 10 H 2.176382 3.360292 2.435334 4.304601 2.192923 11 C 2.864066 2.476701 3.868980 3.315511 1.543799 12 H 3.306565 2.805941 4.168805 3.390759 2.179159 13 H 3.859192 3.434710 4.895857 4.244827 2.187589 14 C 2.425935 1.505065 3.454329 2.230427 2.560711 15 H 3.360334 2.176375 4.304635 2.435277 3.516025 16 H 2.782962 2.149992 3.811719 2.920272 2.893505 6 7 8 9 10 6 H 0.000000 7 H 1.767683 0.000000 8 C 2.180619 2.170806 0.000000 9 H 2.469678 3.084316 1.110843 0.000000 10 H 2.555695 2.465247 1.102906 1.767897 0.000000 11 C 2.187578 2.179142 2.560793 2.893347 3.516109 12 H 2.898278 2.283084 3.298900 3.851579 4.153344 13 H 2.311007 2.898589 3.316400 3.388635 4.223588 14 C 3.316664 3.298465 2.701988 2.744385 3.799642 15 H 4.223877 4.152850 3.799641 3.811815 4.893016 16 H 3.389307 3.851468 2.744410 2.330780 3.811834 11 12 13 14 15 11 C 0.000000 12 H 1.106377 0.000000 13 H 1.103536 1.767677 0.000000 14 C 1.544699 2.170826 2.180607 0.000000 15 H 2.192915 2.465089 2.555908 1.102908 0.000000 16 H 2.184852 3.084272 2.469421 1.110850 1.767897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963233 4.6134864 2.7083610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164729819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587469818896E-03 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=9.05D-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=5.38D-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=9.39D-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 -0.000614470 -0.000140899 0.001528174 2 6 -0.000626580 0.000153063 0.001533822 3 1 -0.000258483 0.000240483 0.000835130 4 1 -0.000261306 -0.000239390 0.000836725 5 6 0.000135199 0.000300494 0.001844829 6 1 -0.000075330 0.000070292 0.000304650 7 1 0.000302956 0.000148182 0.000178130 8 6 0.000435001 -0.003136233 -0.003416596 9 1 -0.000070778 -0.000931984 -0.000337042 10 1 0.000154505 -0.000055554 -0.000940098 11 6 0.000122796 -0.000313213 0.001843992 12 1 0.000300818 -0.000151339 0.000177889 13 1 -0.000076591 -0.000070448 0.000304122 14 6 0.000443720 0.003138421 -0.003416136 15 1 0.000155299 0.000054785 -0.000940580 16 1 -0.000066755 0.000933341 -0.000337013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416596 RMS 0.001135467 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029666734 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16569 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240945 -0.666672 -0.295314 2 6 0 -1.237573 0.672771 -0.295367 3 1 0 -1.995492 -1.278580 -0.770771 4 1 0 -1.989020 1.288422 -0.770910 5 6 0 1.231890 -0.774422 -0.123102 6 1 0 2.068741 -1.158653 0.485732 7 1 0 1.405688 -1.140826 -1.152929 8 6 0 -0.098412 -1.361567 0.393554 9 1 0 -0.176268 -1.203347 1.490296 10 1 0 -0.124664 -2.454191 0.240656 11 6 0 1.235823 0.768367 -0.122741 12 1 0 1.411960 1.134367 -1.152310 13 1 0 2.074343 1.148043 0.486657 14 6 0 -0.091694 1.362014 0.393627 15 1 0 -0.112554 2.454757 0.240737 16 1 0 -0.170522 1.204175 1.490361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339448 0.000000 3 H 1.081588 2.146677 0.000000 4 H 2.146672 1.081590 2.567010 0.000000 5 C 2.481165 2.867454 3.330112 3.879335 0.000000 6 H 3.436001 3.859526 4.255722 4.902320 1.103916 7 H 2.822232 3.318340 3.425354 4.191805 1.106798 8 C 1.504260 2.431220 2.227432 3.457284 1.543170 9 H 2.147081 2.799068 2.903043 3.822045 2.184018 10 H 2.174528 3.362110 2.430029 4.301888 2.189562 11 C 2.867664 2.481255 3.879605 3.330194 1.542794 12 H 3.319050 2.822667 4.192686 3.425765 2.176046 13 H 3.859509 3.436021 4.902365 4.255831 2.185728 14 C 2.431251 1.504263 3.457312 2.227421 2.565783 15 H 3.362133 2.174523 4.301908 2.429998 3.516747 16 H 2.799019 2.147047 3.821950 2.902994 2.912880 6 7 8 9 10 6 H 0.000000 7 H 1.767814 0.000000 8 C 2.178583 2.168560 0.000000 9 H 2.459921 3.081092 1.110828 0.000000 10 H 2.559200 2.451323 1.103583 1.768863 0.000000 11 C 2.185725 2.176042 2.565806 2.912652 3.516797 12 H 2.893525 2.275202 3.301607 3.869204 4.144794 13 H 2.306703 2.893832 3.320794 3.406109 4.227557 14 C 3.321103 3.301242 2.723589 2.791220 3.819412 15 H 4.227860 4.144343 3.819409 3.866158 4.908963 16 H 3.406837 3.869167 2.791275 2.407529 3.866201 11 12 13 14 15 11 C 0.000000 12 H 1.106795 0.000000 13 H 1.103919 1.767810 0.000000 14 C 1.543164 2.168576 2.178568 0.000000 15 H 2.189554 2.451153 2.559394 1.103584 0.000000 16 H 2.183995 3.081044 2.459673 1.110834 1.768862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809570 4.6164854 2.6887051 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094326095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= -0.000105 0.000000 -0.000152 Rot= 1.000000 0.000001 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138340830944E-03 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=9.42D-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 -0.000767834 -0.000059444 0.001575326 2 6 -0.000774030 0.000067606 0.001580193 3 1 -0.000216661 0.000129949 0.000456350 4 1 -0.000218034 -0.000129017 0.000457697 5 6 0.000518578 -0.000006237 0.001322854 6 1 -0.000086921 0.000042780 0.000275962 7 1 0.000316200 0.000063604 0.000180802 8 6 0.000187896 -0.002407318 -0.002750109 9 1 -0.000015595 -0.000741265 -0.000326631 10 1 0.000065621 0.000061490 -0.000736523 11 6 0.000512725 -0.000002186 0.001321523 12 1 0.000314943 -0.000065969 0.000180492 13 1 -0.000087585 -0.000042425 0.000275461 14 6 0.000196978 0.002408438 -0.002749553 15 1 0.000065667 -0.000062122 -0.000736960 16 1 -0.000011949 0.000742116 -0.000326881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750109 RMS 0.000917448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025174908 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42631 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244753 -0.666505 -0.287880 2 6 0 -1.241405 0.672635 -0.287911 3 1 0 -2.011692 -1.274647 -0.749266 4 1 0 -2.005288 1.284577 -0.749348 5 6 0 1.234654 -0.774245 -0.117067 6 1 0 2.065068 -1.156600 0.502361 7 1 0 1.424363 -1.138318 -1.145149 8 6 0 -0.097447 -1.371834 0.380509 9 1 0 -0.177396 -1.241865 1.480831 10 1 0 -0.121427 -2.460704 0.199069 11 6 0 1.238566 0.768155 -0.116714 12 1 0 1.430577 1.131727 -1.144544 13 1 0 2.070638 1.146008 0.503254 14 6 0 -0.090687 1.372283 0.380584 15 1 0 -0.109268 2.461257 0.199127 16 1 0 -0.171460 1.242732 1.480901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339144 0.000000 3 H 1.082086 2.144318 0.000000 4 H 2.144315 1.082088 2.559232 0.000000 5 C 2.487618 2.872894 3.344973 3.890469 0.000000 6 H 3.437962 3.860491 4.266201 4.908556 1.104297 7 H 2.842833 3.334775 3.461472 4.217770 1.107020 8 C 1.503510 2.436243 2.224897 3.460196 1.542462 9 H 2.144441 2.815293 2.887741 3.833770 2.183079 10 H 2.172126 3.362932 2.424700 4.298320 2.187017 11 C 2.873050 2.487707 3.890673 3.345072 1.542404 12 H 3.335401 2.843250 4.218542 3.461895 2.174126 13 H 3.860429 3.437972 4.908543 4.266308 2.184270 14 C 2.436261 1.503511 3.460211 2.224890 2.571335 15 H 3.362944 2.172120 4.298330 2.424680 3.517752 16 H 2.815267 2.144409 3.833705 2.887679 2.932380 6 7 8 9 10 6 H 0.000000 7 H 1.767803 0.000000 8 C 2.176613 2.167503 0.000000 9 H 2.448126 3.077683 1.110853 0.000000 10 H 2.563870 2.438257 1.104143 1.769637 0.000000 11 C 2.184271 2.174129 2.571325 2.932112 3.517787 12 H 2.889864 2.270053 3.305823 3.887430 4.137580 13 H 2.302615 2.890164 3.324934 3.422171 4.231554 14 C 3.325260 3.305504 2.744125 2.837575 3.837405 15 H 4.231853 4.137154 3.837398 3.919250 4.921976 16 H 3.422921 3.887440 2.837657 2.484604 3.919315 11 12 13 14 15 11 C 0.000000 12 H 1.107017 0.000000 13 H 1.104300 1.767800 0.000000 14 C 1.542462 2.167516 2.176596 0.000000 15 H 2.187009 2.438078 2.564052 1.104145 0.000000 16 H 2.183064 3.077629 2.447887 1.110858 1.769637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664679 4.6144375 2.6679420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857293798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715762658189E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-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=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643552 -0.000057581 0.001278285 2 6 -0.000646244 0.000062602 0.001281728 3 1 -0.000155857 0.000088617 0.000344232 4 1 -0.000156560 -0.000087976 0.000345119 5 6 0.000456437 -0.000029695 0.001009440 6 1 -0.000090946 0.000038438 0.000214007 7 1 0.000256291 0.000045510 0.000171475 8 6 0.000132186 -0.001726116 -0.002148544 9 1 -0.000001426 -0.000566219 -0.000314814 10 1 0.000045417 0.000123863 -0.000555184 11 6 0.000453659 0.000024966 0.001007950 12 1 0.000255478 -0.000047199 0.000171137 13 1 -0.000091250 -0.000037900 0.000213577 14 6 0.000139860 0.001726451 -0.002147947 15 1 0.000044950 -0.000124421 -0.000555389 16 1 0.000001558 0.000566661 -0.000315072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148544 RMS 0.000705515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033014332 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68758 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248815 -0.666330 -0.280263 2 6 0 -1.245481 0.672487 -0.280275 3 1 0 -2.027571 -1.271051 -0.727390 4 1 0 -2.021215 1.281065 -0.727428 5 6 0 1.237607 -0.774059 -0.111003 6 1 0 2.060930 -1.154542 0.519600 7 1 0 1.443788 -1.136148 -1.136794 8 6 0 -0.096488 -1.381432 0.367203 9 1 0 -0.178268 -1.279926 1.470451 10 1 0 -0.118340 -2.465779 0.157441 11 6 0 1.241504 0.767944 -0.110660 12 1 0 1.449954 1.129433 -1.136202 13 1 0 2.066478 1.143977 0.520458 14 6 0 -0.089682 1.381880 0.367282 15 1 0 -0.106146 2.466318 0.157486 16 1 0 -0.172132 1.280819 1.470524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338821 0.000000 3 H 1.082623 2.142176 0.000000 4 H 2.142173 1.082624 2.552124 0.000000 5 C 2.494504 2.878693 3.359810 3.901722 0.000000 6 H 3.439846 3.861372 4.276026 4.914384 1.104666 7 H 2.864347 3.352157 3.498020 4.244614 1.107189 8 C 1.502811 2.440901 2.222477 3.462901 1.541879 9 H 2.141861 2.831237 2.872369 3.845231 2.182108 10 H 2.169695 3.363147 2.419807 4.294505 2.184621 11 C 2.878818 2.494589 3.901885 3.359915 1.542009 12 H 3.352723 2.864748 4.245307 3.498443 2.172420 13 H 3.861286 3.439847 4.914338 4.276125 2.182803 14 C 2.440915 1.502811 3.462913 2.222470 2.576533 15 H 3.363152 2.169688 4.294508 2.419790 3.518210 16 H 2.831234 2.141832 3.845194 2.872299 2.951460 6 7 8 9 10 6 H 0.000000 7 H 1.767723 0.000000 8 C 2.174662 2.166708 0.000000 9 H 2.435948 3.073998 1.110921 0.000000 10 H 2.568992 2.425532 1.104666 1.770264 0.000000 11 C 2.182806 2.172427 2.576508 2.951176 3.518241 12 H 2.886437 2.265590 3.310008 3.905222 4.130207 13 H 2.298526 2.886727 3.328603 3.437539 4.235038 14 C 3.328929 3.309719 2.763320 2.882714 3.853484 15 H 4.235324 4.129796 3.853473 3.970317 4.932112 16 H 3.438285 3.905257 2.882814 2.560752 3.970400 11 12 13 14 15 11 C 0.000000 12 H 1.107186 0.000000 13 H 1.104668 1.767720 0.000000 14 C 1.541882 2.166719 2.174646 0.000000 15 H 2.184613 2.425353 2.569169 1.104668 0.000000 16 H 2.182098 3.073939 2.435718 1.110925 1.770263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537111 4.6108812 2.6477713 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651526480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115131510580E-02 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467967 -0.000066654 0.000957602 2 6 -0.000468859 0.000069752 0.000959626 3 1 -0.000090577 0.000070057 0.000268236 4 1 -0.000090956 -0.000069719 0.000268753 5 6 0.000331092 -0.000040290 0.000744581 6 1 -0.000084670 0.000031380 0.000149751 7 1 0.000185505 0.000035824 0.000150599 8 6 0.000088430 -0.001209042 -0.001582478 9 1 0.000004306 -0.000417954 -0.000293791 10 1 0.000031811 0.000160555 -0.000394970 11 6 0.000329851 0.000037715 0.000743312 12 1 0.000184961 -0.000036960 0.000150285 13 1 -0.000084779 -0.000030821 0.000149441 14 6 0.000094231 0.001208989 -0.001581964 15 1 0.000031059 -0.000160945 -0.000395016 16 1 0.000006562 0.000418112 -0.000293966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582478 RMS 0.000516345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045032499 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94889 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252845 -0.666153 -0.272550 2 6 0 -1.249519 0.672334 -0.272548 3 1 0 -2.043005 -1.267671 -0.705024 4 1 0 -2.036682 1.277767 -0.705029 5 6 0 1.240516 -0.773871 -0.104898 6 1 0 2.056402 -1.152532 0.536981 7 1 0 1.463296 -1.134097 -1.128042 8 6 0 -0.095534 -1.390608 0.353756 9 1 0 -0.179044 -1.317958 1.459250 10 1 0 -0.115346 -2.469657 0.115706 11 6 0 1.244403 0.767737 -0.104567 12 1 0 1.469419 1.127263 -1.127465 13 1 0 2.061933 1.141999 0.537803 14 6 0 -0.088682 1.391052 0.353838 15 1 0 -0.103128 2.470179 0.115746 16 1 0 -0.172707 1.318865 1.459326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338492 0.000000 3 H 1.083148 2.140158 0.000000 4 H 2.140155 1.083150 2.545446 0.000000 5 C 2.501312 2.884422 3.374241 3.912723 0.000000 6 H 3.441369 3.861941 4.284970 4.919581 1.105017 7 H 2.885872 3.369633 3.534252 4.271519 1.107347 8 C 1.502152 2.445336 2.220084 3.465445 1.541350 9 H 2.139399 2.847157 2.856739 3.856515 2.181225 10 H 2.167319 3.362915 2.415416 4.290492 2.182366 11 C 2.884528 2.501393 3.912861 3.374345 1.541612 12 H 3.370155 2.886255 4.272153 3.534664 2.170795 13 H 3.861844 3.441362 4.919517 4.285057 2.181363 14 C 2.445349 1.502152 3.465455 2.220076 2.581491 15 H 3.362916 2.167310 4.290491 2.415399 3.518227 16 H 2.847172 2.139373 3.856500 2.856663 2.970444 6 7 8 9 10 6 H 0.000000 7 H 1.767602 0.000000 8 C 2.172805 2.165981 0.000000 9 H 2.423874 3.070043 1.111021 0.000000 10 H 2.574642 2.413036 1.105173 1.770756 0.000000 11 C 2.181366 2.170803 2.581461 2.970159 3.518260 12 H 2.883123 2.261368 3.314026 3.922707 4.122474 13 H 2.294538 2.883403 3.332062 3.452887 4.238251 14 C 3.332378 3.313756 2.781669 2.927258 3.868138 15 H 4.238519 4.122074 3.868124 4.020044 4.939851 16 H 3.453614 3.922754 2.927368 2.636831 4.020137 11 12 13 14 15 11 C 0.000000 12 H 1.107345 0.000000 13 H 1.105019 1.767599 0.000000 14 C 1.541354 2.165992 2.172789 0.000000 15 H 2.182358 2.412861 2.574817 1.105175 0.000000 16 H 2.181216 3.069980 2.423655 1.111024 1.770755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416800 4.6071116 2.6283916 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490587324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146054620851E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-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=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290257 -0.000076421 0.000665621 2 6 -0.000290342 0.000078227 0.000666625 3 1 -0.000031569 0.000056971 0.000196871 4 1 -0.000031801 -0.000056896 0.000197132 5 6 0.000200062 -0.000051157 0.000507851 6 1 -0.000074926 0.000024599 0.000090763 7 1 0.000118194 0.000028399 0.000126720 8 6 0.000047858 -0.000808089 -0.001062228 9 1 0.000008694 -0.000290430 -0.000272640 10 1 0.000020226 0.000186807 -0.000253099 11 6 0.000199591 0.000049801 0.000506995 12 1 0.000117834 -0.000029085 0.000126455 13 1 -0.000074940 -0.000024099 0.000090583 14 6 0.000051816 0.000807965 -0.001061852 15 1 0.000019303 -0.000187019 -0.000253078 16 1 0.000010258 0.000290429 -0.000272719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062228 RMS 0.000351408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066028960 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21021 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256689 -0.665978 -0.264747 2 6 0 -1.253368 0.672180 -0.264735 3 1 0 -2.057785 -1.264423 -0.682398 4 1 0 -2.051488 1.274595 -0.682381 5 6 0 1.243252 -0.773693 -0.098765 6 1 0 2.051492 -1.150565 0.554311 7 1 0 1.482589 -1.132094 -1.118978 8 6 0 -0.094599 -1.399536 0.340232 9 1 0 -0.179742 -1.356293 1.447254 10 1 0 -0.112461 -2.472465 0.073764 11 6 0 1.247131 0.767543 -0.098444 12 1 0 1.488674 1.125148 -1.118414 13 1 0 2.057008 1.140066 0.555099 14 6 0 -0.087701 1.399976 0.340318 15 1 0 -0.100224 2.472972 0.073807 16 1 0 -0.173204 1.357206 1.447333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338163 0.000000 3 H 1.083662 2.138214 0.000000 4 H 2.138212 1.083664 2.539026 0.000000 5 C 2.507759 2.889846 3.387963 3.923188 0.000000 6 H 3.442345 3.862037 4.292851 4.923946 1.105347 7 H 2.906995 3.386827 3.569645 4.297961 1.107505 8 C 1.501519 2.449640 2.217685 3.467871 1.540858 9 H 2.137123 2.863265 2.840933 3.867861 2.180484 10 H 2.165004 3.362298 2.411521 4.286262 2.180264 11 C 2.889940 2.507836 3.923309 3.388062 1.541241 12 H 3.387314 2.907360 4.298550 3.570042 2.169219 13 H 3.861934 3.442330 4.923870 4.292924 2.179957 14 C 2.449654 1.501518 3.467881 2.217677 2.586323 15 H 3.362296 2.164995 4.286258 2.411505 3.517889 16 H 2.863290 2.137099 3.867860 2.840855 2.989565 6 7 8 9 10 6 H 0.000000 7 H 1.767452 0.000000 8 C 2.171065 2.165258 0.000000 9 H 2.412069 3.065805 1.111133 0.000000 10 H 2.580898 2.400712 1.105668 1.771113 0.000000 11 C 2.179959 2.169228 2.586292 2.989286 3.517926 12 H 2.879868 2.257250 3.317895 3.940027 4.114334 13 H 2.290638 2.880139 3.335440 3.468545 4.241305 14 C 3.335745 3.317639 2.799520 2.971666 3.881683 15 H 4.241554 4.113943 3.881666 4.068900 4.945452 16 H 3.469246 3.940078 2.971780 2.713507 4.069000 11 12 13 14 15 11 C 0.000000 12 H 1.107503 0.000000 13 H 1.105348 1.767449 0.000000 14 C 1.540863 2.165269 2.171051 0.000000 15 H 2.180257 2.400545 2.581072 1.105670 0.000000 16 H 2.180477 3.065738 2.411862 1.111135 1.771111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296557 4.6038763 2.6098617 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376167992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165858767517E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135147 -0.000085219 0.000405542 2 6 -0.000134869 0.000086061 0.000405922 3 1 0.000016847 0.000045835 0.000130901 4 1 0.000016678 -0.000045975 0.000131015 5 6 0.000086652 -0.000060885 0.000298539 6 1 -0.000063706 0.000018647 0.000039144 7 1 0.000058815 0.000022135 0.000102931 8 6 0.000012558 -0.000482490 -0.000597243 9 1 0.000012478 -0.000177235 -0.000252944 10 1 0.000010438 0.000206373 -0.000126892 11 6 0.000086624 0.000060277 0.000298139 12 1 0.000058602 -0.000022457 0.000102731 13 1 -0.000063683 -0.000018242 0.000039088 14 6 0.000014885 0.000482458 -0.000597046 15 1 0.000009403 -0.000206450 -0.000126867 16 1 0.000013425 0.000177169 -0.000252961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597243 RMS 0.000211567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109186800 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47154 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260296 -0.665807 -0.256854 2 6 0 -1.256979 0.672027 -0.256836 3 1 0 -2.071850 -1.261276 -0.659615 4 1 0 -2.065573 1.271519 -0.659586 5 6 0 1.245774 -0.773532 -0.092611 6 1 0 2.046203 -1.148635 0.571532 7 1 0 1.501571 -1.130119 -1.109635 8 6 0 -0.093686 -1.408268 0.326655 9 1 0 -0.180353 -1.394999 1.434436 10 1 0 -0.109694 -2.474224 0.031613 11 6 0 1.249647 0.767369 -0.092295 12 1 0 1.507629 1.123070 -1.109076 13 1 0 2.051704 1.138168 0.572301 14 6 0 -0.086744 1.408704 0.326744 15 1 0 -0.097446 2.474715 0.031656 16 1 0 -0.173616 1.395917 1.434516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337838 0.000000 3 H 1.084168 2.136330 0.000000 4 H 2.136328 1.084169 2.532803 0.000000 5 C 2.513756 2.894889 3.400885 3.933029 0.000000 6 H 3.442715 3.861608 4.299624 4.927423 1.105655 7 H 2.927582 3.403615 3.604034 4.323763 1.107666 8 C 1.500903 2.453842 2.215280 3.470197 1.540399 9 H 2.135055 2.879604 2.825012 3.879343 2.179893 10 H 2.162746 3.361303 2.408130 4.281800 2.178320 11 C 2.894976 2.513829 3.933140 3.400980 1.540906 12 H 3.404082 2.927936 4.324325 3.604420 2.167688 13 H 3.861498 3.442694 4.927337 4.299686 2.178584 14 C 2.453855 1.500903 3.470208 2.215272 2.591065 15 H 3.361300 2.162737 4.281794 2.408115 3.517213 16 H 2.879637 2.135033 3.879350 2.824932 3.008869 6 7 8 9 10 6 H 0.000000 7 H 1.767282 0.000000 8 C 2.169447 2.164519 0.000000 9 H 2.400594 3.061263 1.111245 0.000000 10 H 2.587777 2.388564 1.106149 1.771336 0.000000 11 C 2.178586 2.167697 2.591035 3.008594 3.517255 12 H 2.876655 2.253198 3.321627 3.957197 4.105780 13 H 2.286810 2.876923 3.338769 3.484579 4.244215 14 C 3.339067 3.321378 2.816981 3.016040 3.894195 15 H 4.244450 4.105390 3.894175 4.116959 4.948954 16 H 3.485267 3.957249 3.016156 2.790924 4.117063 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105657 1.767279 0.000000 14 C 1.540404 2.164529 2.169435 0.000000 15 H 2.178314 2.388404 2.587952 1.106151 0.000000 16 H 2.179886 3.061191 2.400395 1.111247 1.771334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174283 4.6014119 2.5921884 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308930223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\irc-PM6.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175964648059E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=1.94D-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=4.88D-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=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011397 -0.000092950 0.000175596 2 6 -0.000010952 0.000093063 0.000175645 3 1 0.000055197 0.000036281 0.000072211 4 1 0.000055061 -0.000036595 0.000072246 5 6 -0.000001616 -0.000068641 0.000115749 6 1 -0.000052035 0.000013560 -0.000005033 7 1 0.000008411 0.000016711 0.000080615 8 6 -0.000016955 -0.000211356 -0.000190209 9 1 0.000015666 -0.000075292 -0.000233847 10 1 0.000002351 0.000219710 -0.000015108 11 6 -0.000001335 0.000068579 0.000115790 12 1 0.000008313 -0.000016748 0.000080537 13 1 -0.000052044 -0.000013273 -0.000005009 14 6 -0.000015984 0.000211487 -0.000190198 15 1 0.000001248 -0.000219748 -0.000015101 16 1 0.000016071 0.000075214 -0.000233883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233883 RMS 0.000105542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228054601 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73290 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73290 2 -0.11452 -5.47154 3 -0.11432 -5.21021 4 -0.11401 -4.94889 5 -0.11358 -4.68758 6 -0.11300 -4.42631 7 -0.11226 -4.16569 8 -0.11120 -3.91534 9 -0.10886 -3.65742 10 -0.10460 -3.39649 11 -0.09858 -3.13527 12 -0.09108 -2.87399 13 -0.08243 -2.61271 14 -0.07289 -2.35142 15 -0.06273 -2.09014 16 -0.05221 -1.82887 17 -0.04158 -1.56760 18 -0.03113 -1.30634 19 -0.02126 -1.04508 20 -0.01248 -0.78382 21 -0.00556 -0.52255 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26115 25 -0.00332 0.52230 26 -0.00628 0.78348 27 -0.00946 1.04468 28 -0.01264 1.30591 29 -0.01570 1.56717 30 -0.01858 1.82845 31 -0.02125 2.08974 32 -0.02369 2.35104 33 -0.02590 2.61235 34 -0.02788 2.87365 35 -0.02966 3.13496 36 -0.03123 3.39627 37 -0.03261 3.65758 38 -0.03382 3.91888 39 -0.03487 4.18017 40 -0.03578 4.44147 41 -0.03657 4.70276 42 -0.03725 4.96405 43 -0.03782 5.22534 44 -0.03832 5.48663 45 -0.03874 5.74792 46 -0.03910 6.00922 47 -0.03941 6.27050 48 -0.03967 6.53179 49 -0.03989 6.79306 50 -0.04008 7.05431 51 -0.04024 7.31555 52 -0.04037 7.57675 53 -0.04049 7.83791 54 -0.04060 8.09903 55 -0.04069 8.36013 56 -0.04078 8.62124 57 -0.04086 8.88240 58 -0.04094 9.14360 59 -0.04102 9.40483 60 -0.04109 9.66604 61 -0.04116 9.92718 62 -0.04123 10.18825 63 -0.04129 10.44926 64 -0.04135 10.71025 65 -0.04140 10.97129 66 -0.04144 11.23238 67 -0.04148 11.49353 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260296 -0.665807 -0.256854 2 6 0 -1.256979 0.672027 -0.256836 3 1 0 -2.071850 -1.261276 -0.659615 4 1 0 -2.065573 1.271519 -0.659586 5 6 0 1.245774 -0.773532 -0.092611 6 1 0 2.046203 -1.148635 0.571532 7 1 0 1.501571 -1.130119 -1.109635 8 6 0 -0.093686 -1.408268 0.326655 9 1 0 -0.180353 -1.394999 1.434436 10 1 0 -0.109694 -2.474224 0.031613 11 6 0 1.249647 0.767369 -0.092295 12 1 0 1.507629 1.123070 -1.109076 13 1 0 2.051704 1.138168 0.572301 14 6 0 -0.086744 1.408704 0.326744 15 1 0 -0.097446 2.474715 0.031656 16 1 0 -0.173616 1.395917 1.434516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337838 0.000000 3 H 1.084168 2.136330 0.000000 4 H 2.136328 1.084169 2.532803 0.000000 5 C 2.513756 2.894889 3.400885 3.933029 0.000000 6 H 3.442715 3.861608 4.299624 4.927423 1.105655 7 H 2.927582 3.403615 3.604034 4.323763 1.107666 8 C 1.500903 2.453842 2.215280 3.470197 1.540399 9 H 2.135055 2.879604 2.825012 3.879343 2.179893 10 H 2.162746 3.361303 2.408130 4.281800 2.178320 11 C 2.894976 2.513829 3.933140 3.400980 1.540906 12 H 3.404082 2.927936 4.324325 3.604420 2.167688 13 H 3.861498 3.442694 4.927337 4.299686 2.178584 14 C 2.453855 1.500903 3.470208 2.215272 2.591065 15 H 3.361300 2.162737 4.281794 2.408115 3.517213 16 H 2.879637 2.135033 3.879350 2.824932 3.008869 6 7 8 9 10 6 H 0.000000 7 H 1.767282 0.000000 8 C 2.169447 2.164519 0.000000 9 H 2.400594 3.061263 1.111245 0.000000 10 H 2.587777 2.388564 1.106149 1.771336 0.000000 11 C 2.178586 2.167697 2.591035 3.008594 3.517255 12 H 2.876655 2.253198 3.321627 3.957197 4.105780 13 H 2.286810 2.876923 3.338769 3.484579 4.244215 14 C 3.339067 3.321378 2.816981 3.016040 3.894195 15 H 4.244450 4.105390 3.894175 4.116959 4.948954 16 H 3.485267 3.957249 3.016156 2.790924 4.117063 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105657 1.767279 0.000000 14 C 1.540404 2.164529 2.169435 0.000000 15 H 2.178314 2.388404 2.587952 1.106151 0.000000 16 H 2.179886 3.061191 2.400395 1.111247 1.771334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174283 4.6014119 2.5921884 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156312 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156306 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865392 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865393 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871626 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859087 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243539 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871631 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877754 0.000000 0.000000 0.000000 14 C 0.000000 4.254888 0.000000 0.000000 15 H 0.000000 0.000000 0.871403 0.000000 16 H 0.000000 0.000000 0.000000 0.859089 Mulliken charges: 1 1 C -0.156312 2 C -0.156306 3 H 0.134608 4 H 0.134607 5 C -0.243537 6 H 0.122245 7 H 0.128374 8 C -0.254887 9 H 0.140913 10 H 0.128597 11 C -0.243539 12 H 0.128369 13 H 0.122246 14 C -0.254888 15 H 0.128597 16 H 0.140911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021703 2 C -0.021699 5 C 0.007083 8 C 0.014623 11 C 0.007076 14 C 0.014620 APT charges: 1 1 C -0.156312 2 C -0.156306 3 H 0.134608 4 H 0.134607 5 C -0.243537 6 H 0.122245 7 H 0.128374 8 C -0.254887 9 H 0.140913 10 H 0.128597 11 C -0.243539 12 H 0.128369 13 H 0.122246 14 C -0.254888 15 H 0.128597 16 H 0.140911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021703 2 C -0.021699 5 C 0.007083 8 C 0.014623 11 C 0.007076 14 C 0.014620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0011 Z= 0.2494 Tot= 0.5167 N-N= 1.465308930223D+02 E-N=-2.511308773280D+02 KE=-2.116453135596D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.039 41.015 2.546 -0.006 21.043 This type of calculation cannot be archived. KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:15:16 2018.