Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11180. 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 31-Jan-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 1\butadiene_ethylene_TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity int=grid=ultrafine ---------------------------------------------------------------------- 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; ---------------------- butadiene ethylene IRC ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25767 0.71018 -0.28501 C -0.37407 1.41136 0.50961 C 1.45934 0.68576 -0.25374 C 1.45395 -0.696 -0.25419 C -0.38513 -1.40904 0.50959 C -1.26307 -0.70091 -0.28512 H -1.84195 1.22984 -1.04392 H -0.25665 2.48139 0.40103 H 1.29838 1.23884 -1.17126 H 1.28804 -1.2473 -1.17185 H -0.27573 -2.47989 0.40077 H -1.8517 -1.21598 -1.04381 H -0.06807 -1.0402 1.48005 H 1.97907 -1.25441 0.51062 H 1.98902 1.23962 0.51119 H -0.06052 1.04011 1.48034 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 -1.257666 0.710179 -0.285009 2 6 0 -0.374072 1.411356 0.509612 3 6 0 1.459341 0.685756 -0.253740 4 6 0 1.453951 -0.696004 -0.254188 5 6 0 -0.385133 -1.409043 0.509587 6 6 0 -1.263073 -0.700913 -0.285122 7 1 0 -1.841948 1.229838 -1.043920 8 1 0 -0.256647 2.481394 0.401027 9 1 0 1.298379 1.238841 -1.171258 10 1 0 1.288043 -1.247301 -1.171853 11 1 0 -0.275726 -2.479894 0.400767 12 1 0 -1.851701 -1.215978 -1.043806 13 1 0 -0.068066 -1.040197 1.480054 14 1 0 1.979070 -1.254414 0.510622 15 1 0 1.989023 1.239623 0.511191 16 1 0 -0.060515 1.040107 1.480340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379786 0.000000 3 C 2.717297 2.114380 0.000000 4 C 3.054696 2.892408 1.381771 0.000000 5 C 2.425654 2.820421 2.893602 2.115185 0.000000 6 C 1.411102 2.425614 3.055384 2.717205 1.379779 7 H 1.089668 2.145011 3.437865 3.898140 3.391075 8 H 2.147065 1.081925 2.568589 3.667603 3.894072 9 H 2.756499 2.377431 1.083352 2.146822 3.559599 10 H 3.331494 3.557866 2.146854 1.083311 2.377587 11 H 3.407501 3.894014 3.668811 2.569633 1.081912 12 H 2.153771 3.391073 3.899204 3.438198 2.145023 13 H 2.755796 2.654338 2.884082 2.332938 1.085534 14 H 3.868994 3.555785 2.149099 1.082823 2.369255 15 H 3.384558 2.369327 1.082798 2.149130 3.556972 16 H 2.158351 1.085567 2.332930 2.883795 2.654444 6 7 8 9 10 6 C 0.000000 7 H 2.153757 0.000000 8 H 3.407458 2.483434 0.000000 9 H 3.333004 3.142921 2.536557 0.000000 10 H 2.755544 3.993674 4.331649 2.486164 0.000000 11 H 2.147108 4.278117 4.961325 4.333366 2.537281 12 H 1.089668 2.445835 4.278119 3.995671 3.142510 13 H 2.158472 3.830165 3.688016 3.753750 2.985722 14 H 3.383942 4.815422 4.355078 3.083566 1.818871 15 H 3.869874 4.134586 2.568495 1.818688 3.083634 16 H 2.755749 3.095382 1.811268 2.986145 3.752995 11 12 13 14 15 11 H 0.000000 12 H 2.483540 0.000000 13 H 1.811273 3.095500 0.000000 14 H 2.568652 4.134311 2.275182 0.000000 15 H 4.356155 4.816550 3.219921 2.494057 0.000000 16 H 3.688116 3.830089 2.080318 3.219485 2.275887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3994653 3.8655188 2.4553603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0443597256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860278114 A.U. after 16 cycles NFock= 15 Conv=0.19D-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=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-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 -- -1.05764 -0.95268 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23495 0.23826 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268321 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280258 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268604 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153748 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856143 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850780 0.000000 0.000000 0.000000 14 H 0.000000 0.862546 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.850816 Mulliken charges: 1 1 C -0.154069 2 C -0.268321 3 C -0.280327 4 C -0.280258 5 C -0.268604 6 C -0.153748 7 H 0.137513 8 H 0.134642 9 H 0.143847 10 H 0.143857 11 H 0.134672 12 H 0.137492 13 H 0.149220 14 H 0.137454 15 H 0.137449 16 H 0.149184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016556 2 C 0.015504 3 C 0.000969 4 C 0.001052 5 C 0.015287 6 C -0.016256 APT charges: 1 1 C -0.154069 2 C -0.268321 3 C -0.280327 4 C -0.280258 5 C -0.268604 6 C -0.153748 7 H 0.137513 8 H 0.134642 9 H 0.143847 10 H 0.143857 11 H 0.134672 12 H 0.137492 13 H 0.149220 14 H 0.137454 15 H 0.137449 16 H 0.149184 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016556 2 C 0.015504 3 C 0.000969 4 C 0.001052 5 C 0.015287 6 C -0.016256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5311 Y= -0.0017 Z= 0.1482 Tot= 0.5513 N-N= 1.440443597256D+02 E-N=-2.461389748810D+02 KE=-2.102697669485D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.494 0.032 60.151 7.640 -0.033 24.967 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023778 -0.000027220 -0.000049826 2 6 -0.000022501 0.000026130 0.000038231 3 6 -0.000044526 -0.000005863 -0.000009821 4 6 -0.000001915 -0.000016153 0.000032105 5 6 -0.000019712 0.000023778 -0.000021575 6 6 -0.000009630 0.000001763 0.000031826 7 1 -0.000000314 -0.000004881 -0.000000169 8 1 0.000022197 0.000000567 -0.000006410 9 1 -0.000019960 0.000002775 0.000008318 10 1 0.000001946 -0.000007950 0.000002007 11 1 0.000018622 0.000005662 -0.000004895 12 1 0.000015815 0.000004243 -0.000012950 13 1 0.000013009 -0.000002332 0.000005315 14 1 -0.000003950 0.000006387 -0.000019070 15 1 -0.000007822 -0.000007986 0.000010515 16 1 0.000034963 0.000001079 -0.000003602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049826 RMS 0.000018492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2613 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229404 0.715919 -0.278486 2 6 0 -0.364733 1.416183 0.518416 3 6 0 1.502107 0.678300 -0.255958 4 6 0 1.496748 -0.688856 -0.256398 5 6 0 -0.375813 -1.413936 0.518384 6 6 0 -1.234854 -0.706861 -0.278599 7 1 0 -1.810104 1.227068 -1.046339 8 1 0 -0.235204 2.484498 0.408744 9 1 0 1.314966 1.241454 -1.162738 10 1 0 1.304612 -1.250013 -1.163328 11 1 0 -0.254339 -2.483165 0.408499 12 1 0 -1.819845 -1.213446 -1.046216 13 1 0 -0.028113 -1.036450 1.475328 14 1 0 1.995413 -1.257138 0.519253 15 1 0 2.005412 1.242240 0.519819 16 1 0 -0.020589 1.036053 1.475628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368605 0.000000 3 C 2.731862 2.151562 0.000000 4 C 3.066885 2.914899 1.367167 0.000000 5 C 2.428971 2.830141 2.916100 2.152327 0.000000 6 C 1.422790 2.428922 3.067595 2.731751 1.368608 7 H 1.089993 2.138532 3.449143 3.902568 3.388281 8 H 2.142100 1.081713 2.592765 3.675901 3.902510 9 H 2.744431 2.382896 1.083704 2.140232 3.568753 10 H 3.327021 3.567013 2.140260 1.083668 2.383035 11 H 3.414211 3.902459 3.677155 2.593827 1.081703 12 H 2.158814 3.388270 3.903661 3.449463 2.138551 13 H 2.754952 2.654130 2.877376 2.333430 1.085879 14 H 3.863778 3.566082 2.142480 1.083164 2.376405 15 H 3.373180 2.376520 1.083133 2.142519 3.567284 16 H 2.154213 1.085905 2.333448 2.877071 2.654232 6 7 8 9 10 6 C 0.000000 7 H 2.158800 0.000000 8 H 3.414164 2.485701 0.000000 9 H 3.328545 3.127270 2.533326 0.000000 10 H 2.743474 3.981340 4.334630 2.491488 0.000000 11 H 2.142141 4.278176 4.967700 4.336391 2.534095 12 H 1.089991 2.440534 4.278176 3.983359 3.126865 13 H 2.154324 3.828552 3.684775 3.735251 2.963827 14 H 3.372536 4.806695 4.357488 3.087889 1.818883 15 H 3.864686 4.124469 2.564352 1.818712 3.087950 16 H 2.754905 3.098252 1.811711 2.964266 3.734481 11 12 13 14 15 11 H 0.000000 12 H 2.485798 0.000000 13 H 1.811708 3.098357 0.000000 14 H 2.564526 4.124172 2.248875 0.000000 15 H 4.358614 4.807854 3.200102 2.499399 0.000000 16 H 3.684874 3.828481 2.072517 3.199632 2.249615 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3836809 3.8268797 2.4371268 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9232419987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.049975 -0.000182 0.007920 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877247262 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=5.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.65D-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=3.11D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179511 0.002537725 0.000572549 2 6 -0.010104664 0.003871110 0.003864661 3 6 0.010407425 -0.002455922 -0.004174209 4 6 0.010450425 0.002359427 -0.004127435 5 6 -0.010118328 -0.003746519 0.003799693 6 6 0.000127321 -0.002566885 0.000655078 7 1 0.000233239 -0.000169374 -0.000293984 8 1 -0.000398573 0.000214118 0.000273587 9 1 -0.000382538 0.000026545 0.000298616 10 1 -0.000360674 -0.000028043 0.000292293 11 1 -0.000405393 -0.000205588 0.000275879 12 1 0.000250101 0.000166638 -0.000306279 13 1 0.000511231 0.000059424 -0.000615561 14 1 -0.000459842 -0.000012522 0.000039828 15 1 -0.000462182 0.000015136 0.000069295 16 1 0.000532942 -0.000065271 -0.000624011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450425 RMS 0.003364707 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 = 0.000023885 at pt 19 Maximum DWI gradient std dev = 0.034003458 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.26112 # 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 -1.228764 0.720555 -0.277146 2 6 0 -0.381911 1.422360 0.524190 3 6 0 1.519328 0.673170 -0.262840 4 6 0 1.514061 -0.683908 -0.263250 5 6 0 -0.392978 -1.419918 0.524099 6 6 0 -1.234312 -0.711509 -0.277192 7 1 0 -1.806288 1.224423 -1.052401 8 1 0 -0.244331 2.489285 0.414351 9 1 0 1.307943 1.243595 -1.159460 10 1 0 1.297922 -1.252139 -1.160108 11 1 0 -0.263491 -2.487826 0.414089 12 1 0 -1.815788 -1.210831 -1.052445 13 1 0 -0.017781 -1.034548 1.467071 14 1 0 1.988918 -1.259189 0.521770 15 1 0 1.998732 1.244238 0.522517 16 1 0 -0.009985 1.034053 1.467278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360820 0.000000 3 C 2.748538 2.189843 0.000000 4 C 3.081526 2.941281 1.357088 0.000000 5 C 2.433548 2.842299 2.942312 2.190532 0.000000 6 C 1.432075 2.433557 3.082219 2.748547 1.360791 7 H 1.090155 2.133933 3.462227 3.910142 3.387527 8 H 2.139084 1.081352 2.620564 3.690561 3.913567 9 H 2.736226 2.392121 1.083511 2.135637 3.580755 10 H 3.324950 3.579336 2.135633 1.083494 2.392456 11 H 3.421004 3.913527 3.691689 2.621565 1.081340 12 H 2.162392 3.387547 3.911002 3.462423 2.133916 13 H 2.754844 2.656692 2.876038 2.337413 1.085577 14 H 3.861494 3.579321 2.137788 1.082909 2.387314 15 H 3.366072 2.387298 1.082928 2.137775 3.580225 16 H 2.150981 1.085599 2.337165 2.875557 2.656735 6 7 8 9 10 6 C 0.000000 7 H 2.162392 0.000000 8 H 3.421020 2.488162 0.000000 9 H 3.326243 3.116130 2.537357 0.000000 10 H 2.735696 3.972542 4.342318 2.495755 0.000000 11 H 2.139080 4.279207 4.977148 4.343842 2.538312 12 H 1.090163 2.435273 4.279232 3.974086 3.115845 13 H 2.150989 3.827460 3.684690 3.721041 2.946267 14 H 3.365635 4.801035 4.364630 3.090985 1.818306 15 H 3.862261 4.118124 2.567718 1.818305 3.090997 16 H 2.754839 3.100279 1.811428 2.946284 3.720276 11 12 13 14 15 11 H 0.000000 12 H 2.488185 0.000000 13 H 1.811397 3.100301 0.000000 14 H 2.567974 4.117800 2.229551 0.000000 15 H 4.365514 4.801920 3.186123 2.503447 0.000000 16 H 3.684712 3.827458 2.068616 3.185679 2.229730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3609475 3.7809265 2.4148300 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7303627394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000333 -0.000001 -0.000127 Rot= 1.000000 -0.000001 0.000045 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109543413135 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.79D-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=5.20D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.59D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-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 0.000060609 0.003477018 0.000852156 2 6 -0.015317965 0.005956979 0.005806409 3 6 0.016001949 -0.003449028 -0.006368939 4 6 0.016031220 0.003313221 -0.006363505 5 6 -0.015331896 -0.005829795 0.005790951 6 6 0.000026826 -0.003472570 0.000852046 7 1 0.000278468 -0.000220340 -0.000432201 8 1 -0.000831548 0.000405780 0.000505268 9 1 -0.000384047 0.000084636 0.000288864 10 1 -0.000379779 -0.000084324 0.000285921 11 1 -0.000833308 -0.000398930 0.000504255 12 1 0.000282161 0.000218741 -0.000432543 13 1 0.000632526 0.000047891 -0.000722207 14 1 -0.000432662 -0.000087010 0.000080585 15 1 -0.000435301 0.000089069 0.000079193 16 1 0.000632748 -0.000051338 -0.000726250 ------------------------------------------------------------------- Cartesian Forces: Max 0.016031220 RMS 0.005112493 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 = 0.000017283 at pt 45 Maximum DWI gradient std dev = 0.020694001 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.52224 # 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 -1.228725 0.724340 -0.276182 2 6 0 -0.398862 1.428918 0.530436 3 6 0 1.537028 0.669267 -0.269862 4 6 0 1.531789 -0.680153 -0.270266 5 6 0 -0.409949 -1.426337 0.530332 6 6 0 -1.234302 -0.715290 -0.276228 7 1 0 -1.803262 1.221836 -1.058016 8 1 0 -0.256591 2.494964 0.421430 9 1 0 1.303891 1.245390 -1.157193 10 1 0 1.293907 -1.253919 -1.157852 11 1 0 -0.275784 -2.493406 0.421161 12 1 0 -1.812731 -1.208264 -1.058063 13 1 0 -0.009945 -1.033945 1.459811 14 1 0 1.985096 -1.260980 0.523124 15 1 0 1.994906 1.246055 0.523866 16 1 0 -0.002143 1.033393 1.460009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354893 0.000000 3 C 2.766308 2.228276 0.000000 4 C 3.097268 2.969296 1.349431 0.000000 5 C 2.438497 2.855277 2.970284 2.228922 0.000000 6 C 1.439640 2.438502 3.097952 2.766321 1.354875 7 H 1.090349 2.130353 3.476213 3.919270 3.387771 8 H 2.137011 1.081007 2.651060 3.709193 3.925809 9 H 2.731633 2.404401 1.083341 2.132204 3.594873 10 H 3.324834 3.593522 2.132201 1.083330 2.404749 11 H 3.427575 3.925776 3.710297 2.652033 1.080997 12 H 2.165032 3.387785 3.920111 3.476398 2.130341 13 H 2.755115 2.660956 2.878511 2.344202 1.085314 14 H 3.861221 3.594282 2.134349 1.082735 2.400757 15 H 3.362151 2.400752 1.082747 2.134339 3.595142 16 H 2.148110 1.085326 2.343947 2.878027 2.660992 6 7 8 9 10 6 C 0.000000 7 H 2.165032 0.000000 8 H 3.427590 2.490343 0.000000 9 H 3.326077 3.108825 2.547271 0.000000 10 H 2.731158 3.966332 4.353423 2.499329 0.000000 11 H 2.137009 4.280675 4.988407 4.354902 2.548243 12 H 1.090354 2.430119 4.280698 3.967819 3.108576 13 H 2.148121 3.826746 3.686769 3.710828 2.932675 14 H 3.361736 4.797503 4.375227 3.093444 1.817546 15 H 3.861970 4.114489 2.576723 1.817543 3.093452 16 H 2.755109 3.101611 1.810961 2.932646 3.710086 11 12 13 14 15 11 H 0.000000 12 H 2.490362 0.000000 13 H 1.810937 3.101632 0.000000 14 H 2.576984 4.114174 2.215653 0.000000 15 H 4.376089 4.798363 3.177077 2.507055 0.000000 16 H 3.686787 3.826741 2.067352 3.176636 2.215805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3355583 3.7313305 2.3906575 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4968941059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000376 0.000001 -0.000094 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106580098154 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-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=9.76D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-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 -0.000401092 0.003236643 0.000642352 2 6 -0.017279336 0.007079413 0.006940100 3 6 0.018568183 -0.002923227 -0.007359147 4 6 0.018586648 0.002769304 -0.007353032 5 6 -0.017301539 -0.006936783 0.006924428 6 6 -0.000425781 -0.003231012 0.000643672 7 1 0.000230759 -0.000235683 -0.000449921 8 1 -0.001223841 0.000544168 0.000697458 9 1 -0.000182626 0.000094659 0.000200728 10 1 -0.000179164 -0.000094580 0.000199884 11 1 -0.001227324 -0.000534415 0.000697007 12 1 0.000233456 0.000233959 -0.000450261 13 1 0.000504489 -0.000058658 -0.000663759 14 1 -0.000204009 -0.000098299 -0.000002606 15 1 -0.000204690 0.000099537 -0.000002689 16 1 0.000505867 0.000054974 -0.000664214 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586648 RMS 0.005837877 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 = 0.000010752 at pt 45 Maximum DWI gradient std dev = 0.011149600 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.78338 # 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 -1.229174 0.727338 -0.275568 2 6 0 -0.415549 1.435733 0.537045 3 6 0 1.555006 0.666457 -0.276968 4 6 0 1.549784 -0.677491 -0.277367 5 6 0 -0.426658 -1.433015 0.536927 6 6 0 -1.234773 -0.718282 -0.275614 7 1 0 -1.801146 1.219335 -1.063041 8 1 0 -0.272063 2.501478 0.429914 9 1 0 1.302894 1.246888 -1.156037 10 1 0 1.292940 -1.255422 -1.156702 11 1 0 -0.291300 -2.499799 0.429641 12 1 0 -1.810589 -1.205780 -1.063089 13 1 0 -0.004816 -1.034853 1.453895 14 1 0 1.984438 -1.262507 0.523083 15 1 0 1.994247 1.247584 0.523823 16 1 0 0.003000 1.034263 1.454092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350611 0.000000 3 C 2.784846 2.266603 0.000000 4 C 3.113865 2.998585 1.343958 0.000000 5 C 2.443625 2.868769 2.999533 2.267203 0.000000 6 C 1.445631 2.443629 3.114542 2.784856 1.350598 7 H 1.090563 2.127671 3.491038 3.929881 3.388816 8 H 2.135729 1.080684 2.684244 3.731650 3.938982 9 H 2.730664 2.419759 1.083154 2.129848 3.611004 10 H 3.326979 3.609713 2.129843 1.083145 2.420110 11 H 3.433852 3.938957 3.732736 2.685192 1.080676 12 H 2.166836 3.388828 3.930711 3.491211 2.127664 13 H 2.755978 2.667041 2.885028 2.354093 1.085041 14 H 3.863240 3.611181 2.131993 1.082537 2.417156 15 H 3.361567 2.417166 1.082547 2.131987 3.612003 16 H 2.145736 1.085051 2.353842 2.884543 2.667069 6 7 8 9 10 6 C 0.000000 7 H 2.166837 0.000000 8 H 3.433866 2.492168 0.000000 9 H 3.328182 3.105555 2.563147 0.000000 10 H 2.730232 3.963150 4.368167 2.502330 0.000000 11 H 2.135727 4.282487 5.001314 4.369610 2.564132 12 H 1.090567 2.425133 4.282509 3.964593 3.105337 13 H 2.145743 3.826635 3.691286 3.705157 2.923703 14 H 3.361163 4.796454 4.389540 3.095321 1.816562 15 H 3.863975 4.113873 2.591762 1.816563 3.095325 16 H 2.755972 3.102444 1.810337 2.923646 3.704436 11 12 13 14 15 11 H 0.000000 12 H 2.492182 0.000000 13 H 1.810315 3.102458 0.000000 14 H 2.592027 4.113561 2.208023 0.000000 15 H 4.390385 4.797298 3.173453 2.510111 0.000000 16 H 3.691301 3.826630 2.069130 3.173015 2.208160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3081863 3.6788599 2.3650155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2267220555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000401 0.000001 -0.000060 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103397844336 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=9.23D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-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 -0.000793518 0.002659482 0.000420499 2 6 -0.017507455 0.007363109 0.007308959 3 6 0.019250618 -0.002167451 -0.007597626 4 6 0.019260611 0.002010925 -0.007592034 5 6 -0.017533677 -0.007220763 0.007294039 6 6 -0.000810773 -0.002651393 0.000420357 7 1 0.000155810 -0.000228631 -0.000409381 8 1 -0.001536182 0.000622030 0.000828172 9 1 0.000075073 0.000086461 0.000088850 10 1 0.000077444 -0.000088223 0.000088196 11 1 -0.001540338 -0.000610035 0.000827822 12 1 0.000157999 0.000227358 -0.000409285 13 1 0.000293083 -0.000182575 -0.000528324 14 1 0.000078377 -0.000093864 -0.000105751 15 1 0.000078393 0.000092994 -0.000106066 16 1 0.000294535 0.000180576 -0.000528427 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260611 RMS 0.005980119 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 = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007657292 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 1.04455 # 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 -1.229979 0.729702 -0.275173 2 6 0 -0.431958 1.442581 0.543818 3 6 0 1.573105 0.664438 -0.284088 4 6 0 1.567892 -0.675618 -0.284482 5 6 0 -0.443092 -1.439730 0.543686 6 6 0 -1.235592 -0.720638 -0.275219 7 1 0 -1.799861 1.216934 -1.067434 8 1 0 -0.290539 2.508600 0.439558 9 1 0 1.304779 1.248125 -1.155943 10 1 0 1.294846 -1.256684 -1.156614 11 1 0 -0.309823 -2.506779 0.439282 12 1 0 -1.809282 -1.203390 -1.067480 13 1 0 -0.002206 -1.037183 1.449380 14 1 0 1.986773 -1.263811 0.521756 15 1 0 1.996587 1.248868 0.522493 16 1 0 0.005627 1.036576 1.449578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347509 0.000000 3 C 2.803858 2.304607 0.000000 4 C 3.130988 3.028572 1.340066 0.000000 5 C 2.448705 2.882333 3.029486 2.305165 0.000000 6 C 1.450351 2.448708 3.131660 2.803861 1.347500 7 H 1.090797 2.125608 3.506535 3.941640 3.390339 8 H 2.134916 1.080401 2.719884 3.757292 3.952648 9 H 2.733042 2.437880 1.082969 2.128253 3.628824 10 H 3.331277 3.627582 2.128248 1.082962 2.438228 11 H 3.439759 3.952630 3.758363 2.720808 1.080395 12 H 2.167992 3.390349 3.942464 3.506697 2.125603 13 H 2.757425 2.674689 2.895174 2.366899 1.084761 14 H 3.867387 3.629780 2.130411 1.082337 2.436323 15 H 3.364005 2.436352 1.082344 2.130407 3.630571 16 H 2.143749 1.084769 2.366659 2.894692 2.674711 6 7 8 9 10 6 C 0.000000 7 H 2.167993 0.000000 8 H 3.439770 2.493488 0.000000 9 H 3.332446 3.106058 2.584466 0.000000 10 H 2.732640 3.962821 4.386180 2.504829 0.000000 11 H 2.134914 4.284442 5.015416 4.387595 2.585456 12 H 1.090801 2.420343 4.284463 3.964231 3.105864 13 H 2.143755 3.827135 3.698034 3.703857 2.919200 14 H 3.363606 4.797731 4.407266 3.096711 1.815417 15 H 3.868111 4.116055 2.612422 1.815419 3.096713 16 H 2.757418 3.102848 1.809616 2.919126 3.703156 11 12 13 14 15 11 H 0.000000 12 H 2.493497 0.000000 13 H 1.809596 3.102858 0.000000 14 H 2.612685 4.115744 2.206328 0.000000 15 H 4.408098 4.798565 3.174952 2.512699 0.000000 16 H 3.698049 3.827130 2.073774 3.174520 2.206463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2800164 3.6245981 2.3384960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9298519624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000421 0.000001 -0.000026 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100217985866 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=7.86D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-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=2.42D-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 -0.001053316 0.002063230 0.000274139 2 6 -0.016854817 0.007114935 0.007178033 3 6 0.018864295 -0.001523709 -0.007407230 4 6 0.018868916 0.001372109 -0.007402371 5 6 -0.016882012 -0.006979154 0.007164422 6 6 -0.001064689 -0.002053678 0.000273352 7 1 0.000082930 -0.000212098 -0.000346903 8 1 -0.001748568 0.000646143 0.000896013 9 1 0.000307476 0.000072640 -0.000014034 10 1 0.000309126 -0.000075983 -0.000014516 11 1 -0.001752875 -0.000632571 0.000895695 12 1 0.000084790 0.000211315 -0.000346660 13 1 0.000086778 -0.000289825 -0.000377865 14 1 0.000331512 -0.000083264 -0.000197012 15 1 0.000331867 0.000080501 -0.000197366 16 1 0.000088589 0.000289410 -0.000377697 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868916 RMS 0.005805495 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= -0.0001504012 Current lowest Hessian eigenvalue = 0.0000210044 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005490859 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.30574 # 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 -1.231044 0.731566 -0.274897 2 6 0 -0.448104 1.449311 0.550616 3 6 0 1.591230 0.662968 -0.291178 4 6 0 1.586021 -0.674293 -0.291568 5 6 0 -0.459264 -1.446331 0.550472 6 6 0 -1.236667 -0.722493 -0.274945 7 1 0 -1.799294 1.214629 -1.071220 8 1 0 -0.311653 2.516096 0.450075 9 1 0 1.309203 1.249143 -1.156801 10 1 0 1.299284 -1.257745 -1.157475 11 1 0 -0.330987 -2.514112 0.449794 12 1 0 -1.808694 -1.201091 -1.071263 13 1 0 -0.001789 -1.040771 1.446192 14 1 0 1.991779 -1.264933 0.519318 15 1 0 2.001600 1.249948 0.520051 16 1 0 0.006065 1.040162 1.446395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345223 0.000000 3 C 2.823154 2.342186 0.000000 4 C 3.148423 3.058861 1.337270 0.000000 5 C 2.453592 2.895663 3.059745 2.342704 0.000000 6 C 1.454071 2.453593 3.149090 2.823148 1.345217 7 H 1.091049 2.123945 3.522562 3.954268 3.392090 8 H 2.134341 1.080165 2.757627 3.785470 3.966446 9 H 2.738337 2.458346 1.082794 2.127172 3.647990 10 H 3.337494 3.646792 2.127167 1.082788 2.458687 11 H 3.445244 3.966434 3.786527 2.758527 1.080161 12 H 2.168650 3.392099 3.955089 3.522716 2.123942 13 H 2.759420 2.683610 2.908417 2.382280 1.084471 14 H 3.873419 3.649812 2.129353 1.082142 2.457944 15 H 3.369072 2.457992 1.082148 2.129351 3.650575 16 H 2.142082 1.084477 2.382054 2.907942 2.683628 6 7 8 9 10 6 C 0.000000 7 H 2.168651 0.000000 8 H 3.445253 2.494239 0.000000 9 H 3.338633 3.109866 2.610439 0.000000 10 H 2.737956 3.965004 4.406951 2.506908 0.000000 11 H 2.134338 4.286364 5.030245 4.408339 2.611428 12 H 1.091052 2.415739 4.286383 3.966389 3.109690 13 H 2.142087 3.828214 3.706692 3.706477 2.918725 14 H 3.368673 4.801070 4.427954 3.097719 1.814177 15 H 3.874134 4.120702 2.638023 1.814179 3.097720 16 H 2.759411 3.102925 1.808861 2.918641 3.705797 11 12 13 14 15 11 H 0.000000 12 H 2.494245 0.000000 13 H 1.808843 3.102933 0.000000 14 H 2.638280 4.120391 2.209900 0.000000 15 H 4.428775 4.801897 3.180990 2.514900 0.000000 16 H 3.706707 3.828207 2.080948 3.180565 2.210041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2519161 3.5693726 2.3115380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6148763052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971579593464E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-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=6.90D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.28D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001202026 0.001555809 0.000203718 2 6 -0.015778564 0.006572284 0.006760494 3 6 0.017905642 -0.001056809 -0.006986655 4 6 0.017907406 0.000914120 -0.006982628 5 6 -0.015804898 -0.006446101 0.006748509 6 6 -0.001209120 -0.001545526 0.000202566 7 1 0.000023540 -0.000192506 -0.000282360 8 1 -0.001861871 0.000628622 0.000909866 9 1 0.000482730 0.000058359 -0.000094633 10 1 0.000483878 -0.000062859 -0.000094987 11 1 -0.001865970 -0.000614192 0.000909547 12 1 0.000025159 0.000192154 -0.000282090 13 1 -0.000078980 -0.000366933 -0.000242613 14 1 0.000524714 -0.000071437 -0.000263058 15 1 0.000525207 0.000067227 -0.000263396 16 1 -0.000076847 0.000367787 -0.000242280 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907406 RMS 0.005466874 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 = 0.004117612 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.56697 # 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 -1.232313 0.733041 -0.274670 2 6 0 -0.464011 1.455827 0.557357 3 6 0 1.609336 0.661872 -0.298212 4 6 0 1.604130 -0.673341 -0.298598 5 6 0 -0.475198 -1.452720 0.557201 6 6 0 -1.237943 -0.723957 -0.274718 7 1 0 -1.799323 1.212407 -1.074465 8 1 0 -0.334965 2.523747 0.461178 9 1 0 1.315755 1.249979 -1.158468 10 1 0 1.305848 -1.258640 -1.159146 11 1 0 -0.354349 -2.521583 0.460894 12 1 0 -1.808705 -1.198871 -1.074504 13 1 0 -0.003198 -1.045409 1.444189 14 1 0 1.999080 -1.265904 0.515967 15 1 0 2.008908 1.250862 0.516696 16 1 0 0.004683 1.044814 1.444397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 C 2.842638 2.379314 0.000000 4 C 3.166053 3.089211 1.335224 0.000000 5 C 2.458207 2.908568 3.090067 2.379796 0.000000 6 C 1.457009 2.458206 3.166714 2.842624 1.343489 7 H 1.091313 2.122535 3.539014 3.967557 3.393897 8 H 2.133854 1.079980 2.797063 3.815589 3.980097 9 H 2.746084 2.480725 1.082635 2.126429 3.668190 10 H 3.345348 3.667031 2.126424 1.082631 2.481056 11 H 3.450283 3.980090 3.816633 2.797939 1.079976 12 H 2.168927 3.393905 3.968375 3.539160 2.122532 13 H 2.761899 2.693511 2.924217 2.399843 1.084174 14 H 3.881081 3.671015 2.128641 1.081958 2.481663 15 H 3.376376 2.481733 1.081962 2.128640 3.671754 16 H 2.140690 1.084180 2.399634 2.923751 2.693525 6 7 8 9 10 6 C 0.000000 7 H 2.168928 0.000000 8 H 3.450289 2.494425 0.000000 9 H 3.346463 3.116438 2.640192 0.000000 10 H 2.745718 3.969299 4.429918 2.508639 0.000000 11 H 2.133852 4.288118 5.045367 4.431282 2.641175 12 H 1.091316 2.411296 4.288136 3.970664 3.116276 13 H 2.140694 3.829806 3.716888 3.712448 2.921716 14 H 3.375975 4.806180 4.451093 3.098441 1.812906 15 H 3.881789 4.127457 2.667782 1.812909 3.098442 16 H 2.761888 3.102771 1.808127 2.921628 3.711788 11 12 13 14 15 11 H 0.000000 12 H 2.494427 0.000000 13 H 1.808111 3.102776 0.000000 14 H 2.668031 4.127144 2.217957 0.000000 15 H 4.451902 4.807003 3.190874 2.516785 0.000000 16 H 3.716903 3.829799 2.090238 3.190458 2.218108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2244633 3.5137583 2.2844369 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2884596702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000443 0.000002 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942797910182E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-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=6.21D-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=1.45D-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 -0.001279546 0.001154681 0.000184434 2 6 -0.014518952 0.005895725 0.006203074 3 6 0.016666080 -0.000735808 -0.006453824 4 6 0.016666580 0.000603874 -0.006450623 5 6 -0.014543414 -0.005780354 0.006192790 6 6 -0.001283677 -0.001144118 0.000183088 7 1 -0.000020025 -0.000172707 -0.000224975 8 1 -0.001888361 0.000582430 0.000882671 9 1 0.000597044 0.000045492 -0.000150784 10 1 0.000597855 -0.000050704 -0.000151046 11 1 -0.001892035 -0.000567783 0.000882352 12 1 -0.000018595 0.000172694 -0.000224734 13 1 -0.000198023 -0.000412359 -0.000133445 14 1 0.000655111 -0.000060055 -0.000302832 15 1 0.000655626 0.000054879 -0.000303130 16 1 -0.000195668 0.000414112 -0.000133016 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666580 RMS 0.005051408 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 = 0.003251554 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.82821 # 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 -1.233763 0.734210 -0.274444 2 6 0 -0.479712 1.462075 0.563996 3 6 0 1.627418 0.661035 -0.305178 4 6 0 1.622213 -0.672647 -0.305561 5 6 0 -0.490925 -1.458843 0.563829 6 6 0 -1.239397 -0.725115 -0.274494 7 1 0 -1.799837 1.210255 -1.077252 8 1 0 -0.360012 2.531365 0.472616 9 1 0 1.324047 1.250666 -1.160805 10 1 0 1.314148 -1.259397 -1.161486 11 1 0 -0.379443 -2.529008 0.472328 12 1 0 -1.809201 -1.196717 -1.077288 13 1 0 -0.006108 -1.050886 1.443208 14 1 0 2.008325 -1.266750 0.511889 15 1 0 2.018161 1.251634 0.512614 16 1 0 0.001805 1.050316 1.443422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342149 0.000000 3 C 2.862282 2.416014 0.000000 4 C 3.183837 3.119496 1.333692 0.000000 5 C 2.462518 2.920939 3.120326 2.416463 0.000000 6 C 1.459336 2.462516 3.184491 2.862259 1.342145 7 H 1.091585 2.121283 3.555815 3.981363 3.395656 8 H 2.133379 1.079842 2.837776 3.847137 3.993396 9 H 2.755858 2.504631 1.082495 2.125906 3.689163 10 H 3.354574 3.688039 2.125903 1.082492 2.504951 11 H 3.454869 3.993394 3.848166 2.838628 1.079839 12 H 2.168909 3.395663 3.982179 3.555954 2.121280 13 H 2.764784 2.704124 2.942097 2.419232 1.083874 14 H 3.890154 3.693173 2.128155 1.081788 2.507159 15 H 3.385587 2.507248 1.081791 2.128155 3.693889 16 H 2.139536 1.083878 2.419041 2.941643 2.704134 6 7 8 9 10 6 C 0.000000 7 H 2.168909 0.000000 8 H 3.454873 2.494097 0.000000 9 H 3.355666 3.125262 2.672884 0.000000 10 H 2.755504 3.975321 4.454545 2.510082 0.000000 11 H 2.133376 4.289615 5.060410 4.455887 2.673856 12 H 1.091587 2.406989 4.289632 3.976669 3.125112 13 H 2.139539 3.831832 3.728245 3.721200 2.927624 14 H 3.385183 4.812797 4.476185 3.098955 1.811662 15 H 3.890855 4.136000 2.700928 1.811664 3.098955 16 H 2.764773 3.102465 1.807451 2.927535 3.720560 11 12 13 14 15 11 H 0.000000 12 H 2.494096 0.000000 13 H 1.807438 3.102468 0.000000 14 H 2.701166 4.135685 2.229774 0.000000 15 H 4.476983 4.813617 3.203945 2.518403 0.000000 16 H 3.728261 3.831824 2.101217 3.203541 2.229938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1980098 3.4581175 2.2573728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9553537140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000444 0.000002 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916146758044E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-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=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317624 0.000848736 0.000193711 2 6 -0.013203692 0.005181420 0.005594540 3 6 0.015312772 -0.000517612 -0.005877154 4 6 0.015312889 0.000397053 -0.005874714 5 6 -0.013225771 -0.005077075 0.005585887 6 6 -0.001319788 -0.000838118 0.000192285 7 1 -0.000049283 -0.000153757 -0.000177752 8 1 -0.001844870 0.000518964 0.000827296 9 1 0.000659051 0.000034553 -0.000185302 10 1 0.000659644 -0.000040101 -0.000185501 11 1 -0.001848006 -0.000504661 0.000826981 12 1 -0.000048014 0.000153990 -0.000177564 13 1 -0.000276760 -0.000429945 -0.000050823 14 1 0.000731641 -0.000049559 -0.000320645 15 1 0.000732109 0.000043828 -0.000320890 16 1 -0.000274297 0.000432283 -0.000050354 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312889 RMS 0.004608372 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 = 0.002726559 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.08947 # 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 -1.235394 0.735140 -0.274188 2 6 0 -0.495234 1.468026 0.570515 3 6 0 1.645491 0.660379 -0.312074 4 6 0 1.640286 -0.672132 -0.312453 5 6 0 -0.506473 -1.464672 0.570338 6 6 0 -1.241029 -0.726032 -0.274240 7 1 0 -1.800736 1.208163 -1.079670 8 1 0 -0.386340 2.538794 0.484175 9 1 0 1.333743 1.251227 -1.163685 10 1 0 1.323851 -1.260039 -1.164368 11 1 0 -0.405816 -2.536233 0.483882 12 1 0 -1.810082 -1.194620 -1.079703 13 1 0 -0.010264 -1.056998 1.443098 14 1 0 2.019221 -1.267484 0.507238 15 1 0 2.029063 1.252284 0.507960 16 1 0 -0.002317 1.056463 1.443319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341075 0.000000 3 C 2.882103 2.452338 0.000000 4 C 3.201783 3.149660 1.332521 0.000000 5 C 2.466521 2.932720 3.150466 2.452757 0.000000 6 C 1.461183 2.466518 3.202431 2.882073 1.341072 7 H 1.091862 2.120135 3.572919 3.995593 3.397306 8 H 2.132879 1.079748 2.879373 3.879675 4.006195 9 H 2.767311 2.529744 1.082373 2.125529 3.710706 10 H 3.364951 3.709613 2.125526 1.082370 2.530053 11 H 3.459011 4.006195 3.880687 2.880201 1.079746 12 H 2.168662 3.397312 3.996406 3.573053 2.120132 13 H 2.767991 2.715207 2.961678 2.440164 1.083574 14 H 3.900468 3.716115 2.127816 1.081633 2.534165 15 H 3.396450 2.534272 1.081635 2.127816 3.716811 16 H 2.138588 1.083577 2.439991 2.961237 2.715215 6 7 8 9 10 6 C 0.000000 7 H 2.168663 0.000000 8 H 3.459013 2.493332 0.000000 9 H 3.366024 3.135900 2.707758 0.000000 10 H 2.766966 3.982743 4.480355 2.511286 0.000000 11 H 2.132876 4.290804 5.075065 4.481674 2.708717 12 H 1.091864 2.402801 4.290820 3.984075 3.135759 13 H 2.138591 3.834202 3.740413 3.732235 2.935978 14 H 3.396043 4.820703 4.502778 3.099318 1.810486 15 H 3.901163 4.146067 2.736758 1.810488 3.099318 16 H 2.767979 3.102063 1.806858 2.935891 3.731613 11 12 13 14 15 11 H 0.000000 12 H 2.493329 0.000000 13 H 1.806846 3.102066 0.000000 14 H 2.736982 4.145751 2.244760 0.000000 15 H 4.503562 4.821519 3.219646 2.519787 0.000000 16 H 3.740428 3.834192 2.113476 3.219254 2.244937 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1727590 3.4026584 2.2304453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6187887602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000439 0.000002 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891758208282E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.30D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001336548 0.000620243 0.000216225 2 6 -0.011900920 0.004481841 0.004984393 3 6 0.013940200 -0.000368288 -0.005295722 4 6 0.013940352 0.000259040 -0.005293941 5 6 -0.011920421 -0.004388240 0.004977208 6 6 -0.001337455 -0.000609668 0.000214797 7 1 -0.000067015 -0.000135925 -0.000140617 8 1 -0.001748764 0.000447329 0.000754599 9 1 0.000680868 0.000025569 -0.000202617 10 1 0.000681330 -0.000031167 -0.000202770 11 1 -0.001751326 -0.000433778 0.000754288 12 1 -0.000065881 0.000136318 -0.000140483 13 1 -0.000325030 -0.000425228 0.000009273 14 1 0.000766397 -0.000040089 -0.000322091 15 1 0.000766781 0.000034124 -0.000322276 16 1 -0.000322570 0.000427920 0.000009733 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940352 RMS 0.004165226 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442094 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35073 # 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 -1.237223 0.735882 -0.273882 2 6 0 -0.510606 1.473665 0.576905 3 6 0 1.663581 0.659851 -0.318900 4 6 0 1.658378 -0.671746 -0.319278 5 6 0 -0.521870 -1.470190 0.576719 6 6 0 -1.242859 -0.726759 -0.273936 7 1 0 -1.801939 1.206127 -1.081801 8 1 0 -0.413519 2.545909 0.495679 9 1 0 1.344576 1.251684 -1.166998 10 1 0 1.334691 -1.260584 -1.167684 11 1 0 -0.433035 -2.543139 0.495381 12 1 0 -1.811268 -1.192577 -1.081833 13 1 0 -0.015496 -1.063557 1.443741 14 1 0 2.031541 -1.268119 0.502135 15 1 0 2.041388 1.252822 0.502855 16 1 0 -0.007510 1.063065 1.443968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340199 0.000000 3 C 2.902149 2.488343 0.000000 4 C 3.219934 3.179689 1.331607 0.000000 5 C 2.470224 2.943877 3.180472 2.488735 0.000000 6 C 1.462652 2.470221 3.220575 2.902112 1.340198 7 H 1.092139 2.119062 3.590302 4.010193 3.398815 8 H 2.132349 1.079690 2.921489 3.912827 4.018378 9 H 2.780179 2.555812 1.082267 2.125250 3.732663 10 H 3.376314 3.731599 2.125247 1.082265 2.556109 11 H 3.462724 4.018380 3.913822 2.922292 1.079689 12 H 2.168240 3.398820 4.011001 3.590431 2.119059 13 H 2.771430 2.726542 2.982672 2.462438 1.083278 14 H 3.911909 3.739717 2.127571 1.081494 2.562479 15 H 3.408788 2.562603 1.081496 2.127572 3.740393 16 H 2.137815 1.083281 2.462282 2.982245 2.726549 6 7 8 9 10 6 C 0.000000 7 H 2.168240 0.000000 8 H 3.462726 2.492222 0.000000 9 H 3.377368 3.147998 2.744160 0.000000 10 H 2.779841 3.991302 4.506929 2.512288 0.000000 11 H 2.132346 4.291666 5.089086 4.508225 2.745103 12 H 1.092141 2.398722 4.291681 3.992620 3.147865 13 H 2.137818 3.836823 3.753064 3.745143 2.946415 14 H 3.408379 4.829732 4.530471 3.099570 1.809407 15 H 3.912598 4.157461 2.774652 1.809408 3.099570 16 H 2.771417 3.101605 1.806356 2.946330 3.744540 11 12 13 14 15 11 H 0.000000 12 H 2.492217 0.000000 13 H 1.806347 3.101607 0.000000 14 H 2.774862 4.157143 2.262482 0.000000 15 H 4.531242 4.830546 3.237537 2.520960 0.000000 16 H 3.753078 3.836813 2.126637 3.237158 2.262673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1488277 3.3474859 2.2037033 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2808931383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000425 0.000002 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869654108240E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=7.53D-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=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001347748 0.000452047 0.000242574 2 6 -0.010646710 0.003822807 0.004398635 3 6 0.012601013 -0.000264698 -0.004731423 4 6 0.012601370 0.000166344 -0.004730199 5 6 -0.010663558 -0.003739441 0.004392755 6 6 -0.001347885 -0.000441513 0.000241195 7 1 -0.000076046 -0.000119175 -0.000112195 8 1 -0.001615900 0.000374292 0.000672922 9 1 0.000673971 0.000018386 -0.000207066 10 1 0.000674353 -0.000023841 -0.000207195 11 1 -0.001617902 -0.000361763 0.000672634 12 1 -0.000075043 0.000119663 -0.000112117 13 1 -0.000351901 -0.000403803 0.000051882 14 1 0.000770611 -0.000031746 -0.000312298 15 1 0.000770898 0.000025772 -0.000312434 16 1 -0.000349523 0.000406670 0.000052330 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601370 RMS 0.003736990 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326688 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61201 # 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 -1.239280 0.736474 -0.273511 2 6 0 -0.525848 1.478977 0.583166 3 6 0 1.681724 0.659418 -0.325660 4 6 0 1.676522 -0.671455 -0.326037 5 6 0 -0.537135 -1.475382 0.582973 6 6 0 -1.244916 -0.727336 -0.273567 7 1 0 -1.803380 1.204150 -1.083721 8 1 0 -0.441142 2.552612 0.506984 9 1 0 1.356341 1.252054 -1.170655 10 1 0 1.346461 -1.261049 -1.171342 11 1 0 -0.460695 -2.549629 0.506681 12 1 0 -1.812692 -1.190590 -1.083752 13 1 0 -0.021703 -1.070384 1.445050 14 1 0 2.045119 -1.268660 0.496671 15 1 0 2.054970 1.253258 0.497388 16 1 0 -0.013678 1.069943 1.445285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339474 0.000000 3 C 2.922485 2.524087 0.000000 4 C 3.238352 3.209586 1.330883 0.000000 5 C 2.473638 2.954381 3.210346 2.524455 0.000000 6 C 1.463821 2.473634 3.238984 2.922443 1.339473 7 H 1.092415 2.118049 3.607955 4.025133 3.400167 8 H 2.131796 1.079663 2.963788 3.946268 4.029855 9 H 2.794268 2.582638 1.082177 2.125037 3.754913 10 H 3.388548 3.753876 2.125035 1.082175 2.582924 11 H 3.466031 4.029859 3.947244 2.964566 1.079662 12 H 2.167687 3.400172 4.025938 3.608081 2.118047 13 H 2.775010 2.737927 3.004879 2.485933 1.082992 14 H 3.924413 3.763889 2.127386 1.081372 2.591952 15 H 3.422490 2.592090 1.081373 2.127386 3.764547 16 H 2.137186 1.082994 2.485792 3.004467 2.737932 6 7 8 9 10 6 C 0.000000 7 H 2.167688 0.000000 8 H 3.466031 2.490861 0.000000 9 H 3.389585 3.161279 2.781523 0.000000 10 H 2.793937 4.000798 4.533907 2.513122 0.000000 11 H 2.131793 4.292207 5.102279 4.535181 2.782448 12 H 1.092416 2.394757 4.292220 4.002103 3.161153 13 H 2.137189 3.839604 3.765899 3.759606 2.958672 14 H 3.422079 4.839770 4.558917 3.099740 1.808438 15 H 3.925096 4.170035 2.814070 1.808439 3.099740 16 H 2.774997 3.101116 1.805947 2.958590 3.759021 11 12 13 14 15 11 H 0.000000 12 H 2.490855 0.000000 13 H 1.805940 3.101117 0.000000 14 H 2.814264 4.169716 2.282650 0.000000 15 H 4.559672 4.840579 3.257292 2.521938 0.000000 16 H 3.765913 3.839595 2.140341 3.256927 2.282853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262883 3.2926398 2.1771659 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9430494470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849786456708E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=7.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.61D-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 -0.001356603 0.000329478 0.000267183 2 6 -0.009459661 0.003215349 0.003850200 3 6 0.011323953 -0.000191782 -0.004196139 4 6 0.011324538 0.000103701 -0.004195357 5 6 -0.009473937 -0.003141519 0.003845385 6 6 -0.001356282 -0.000318997 0.000265908 7 1 -0.000078937 -0.000103380 -0.000090827 8 1 -0.001459903 0.000304536 0.000588355 9 1 0.000647658 0.000012800 -0.000202363 10 1 0.000647991 -0.000017983 -0.000202476 11 1 -0.001461397 -0.000293237 0.000588079 12 1 -0.000078049 0.000103907 -0.000090788 13 1 -0.000364212 -0.000370554 0.000081595 14 1 0.000753331 -0.000024593 -0.000295323 15 1 0.000753520 0.000018772 -0.000295411 16 1 -0.000362009 0.000373501 0.000081979 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324538 RMS 0.003331664 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 = 0.002320748 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.87328 # 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 -1.241607 0.736950 -0.273064 2 6 0 -0.540972 1.483945 0.589299 3 6 0 1.699955 0.659057 -0.332358 4 6 0 1.694755 -0.671235 -0.332734 5 6 0 -0.552281 -1.480233 0.589098 6 6 0 -1.247242 -0.727793 -0.273122 7 1 0 -1.805008 1.202238 -1.085496 8 1 0 -0.468828 2.558827 0.517968 9 1 0 1.368880 1.252351 -1.174576 10 1 0 1.359007 -1.261445 -1.175266 11 1 0 -0.488412 -2.555630 0.517660 12 1 0 -1.814303 -1.188667 -1.085525 13 1 0 -0.028844 -1.077309 1.446972 14 1 0 2.059835 -1.269116 0.490911 15 1 0 2.069690 1.253600 0.491627 16 1 0 -0.020777 1.076925 1.447214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338866 0.000000 3 C 2.943190 2.559619 0.000000 4 C 3.257110 3.239355 1.330302 0.000000 5 C 2.476771 2.964200 3.240094 2.559965 0.000000 6 C 1.464754 2.476767 3.257734 2.943144 1.338865 7 H 1.092685 2.117093 3.625883 4.040407 3.401359 8 H 2.131233 1.079659 3.005961 3.979709 4.040548 9 H 2.809450 2.610063 1.082099 2.124871 3.777357 10 H 3.401580 3.776345 2.124869 1.082098 2.610339 11 H 3.468952 4.040552 3.980665 3.006714 1.079658 12 H 2.167043 3.401362 4.041207 3.626006 2.117091 13 H 2.778642 2.749164 3.028156 2.510586 1.082719 14 H 3.937953 3.788565 2.127237 1.081266 2.622472 15 H 3.437494 2.622624 1.081266 2.127237 3.789205 16 H 2.136672 1.082721 2.510460 3.027759 2.749167 6 7 8 9 10 6 C 0.000000 7 H 2.167043 0.000000 8 H 3.468951 2.489338 0.000000 9 H 3.402600 3.175534 2.819354 0.000000 10 H 2.809125 4.011083 4.560976 2.513816 0.000000 11 H 2.131230 4.292447 5.114494 4.562227 2.820261 12 H 1.092686 2.390923 4.292459 4.012375 3.175413 13 H 2.136674 3.842458 3.778639 3.775376 2.972570 14 H 3.437082 4.850738 4.587811 3.099849 1.807585 15 H 3.938629 4.183687 2.854537 1.807586 3.099848 16 H 2.778629 3.100613 1.805624 2.972491 3.774809 11 12 13 14 15 11 H 0.000000 12 H 2.489332 0.000000 13 H 1.805618 3.100614 0.000000 14 H 2.854715 4.183368 2.305087 0.000000 15 H 4.588551 4.851544 3.278669 2.522736 0.000000 16 H 3.778652 3.842449 2.154250 3.278319 2.305301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051961 3.2381222 2.1508373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061671760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832062090210E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=6.81D-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 -0.001364719 0.000240770 0.000286753 2 6 -0.008349113 0.002662931 0.003344902 3 6 0.010124009 -0.000139790 -0.003695982 4 6 0.010124789 0.000061275 -0.003695547 5 6 -0.008360894 -0.002597960 0.003341001 6 6 -0.001364150 -0.000230300 0.000285592 7 1 -0.000077710 -0.000088437 -0.000074827 8 1 -0.001292074 0.000241108 0.000505222 9 1 0.000608935 0.000008566 -0.000191429 10 1 0.000609236 -0.000013397 -0.000191532 11 1 -0.001293125 -0.000231122 0.000504967 12 1 -0.000076933 0.000088970 -0.000074821 13 1 -0.000366525 -0.000329564 0.000101824 14 1 0.000721358 -0.000018643 -0.000274113 15 1 0.000721460 0.000013083 -0.000274161 16 1 -0.000364544 0.000332509 0.000102152 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124789 RMS 0.002953338 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 = 0.002372707 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13455 # 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 -1.244253 0.737332 -0.272533 2 6 0 -0.555982 1.488548 0.595305 3 6 0 1.718312 0.658750 -0.338995 4 6 0 1.713114 -0.671070 -0.339370 5 6 0 -0.567311 -1.484719 0.595097 6 6 0 -1.249886 -0.728155 -0.272593 7 1 0 -1.806786 1.200407 -1.087178 8 1 0 -0.496218 2.564494 0.528531 9 1 0 1.382076 1.252588 -1.178697 10 1 0 1.372209 -1.261787 -1.179389 11 1 0 -0.515829 -2.561086 0.528217 12 1 0 -1.816065 -1.186823 -1.087208 13 1 0 -0.036910 -1.084165 1.449473 14 1 0 2.075605 -1.269493 0.484904 15 1 0 2.085462 1.253856 0.485619 16 1 0 -0.028801 1.083846 1.449721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338352 0.000000 3 C 2.964352 2.594974 0.000000 4 C 3.276291 3.269000 1.329831 0.000000 5 C 2.479625 2.973288 3.269718 2.595301 0.000000 6 C 1.465498 2.479622 3.276907 2.964302 1.338351 7 H 1.092945 2.116196 3.644103 4.056025 3.402389 8 H 2.130676 1.079671 3.047721 4.012889 4.050384 9 H 2.825637 2.637959 1.082034 2.124740 3.799908 10 H 3.415368 3.798921 2.124738 1.082033 2.638226 11 H 3.471507 4.050388 4.013824 3.048450 1.079671 12 H 2.166342 3.402392 4.056819 3.644223 2.116194 13 H 2.782235 2.760053 3.052404 2.536373 1.082464 14 H 3.952533 3.813690 2.127109 1.081175 2.653954 15 H 3.453779 2.654116 1.081175 2.127109 3.814313 16 H 2.136248 1.082465 2.536260 3.052023 2.760055 6 7 8 9 10 6 C 0.000000 7 H 2.166342 0.000000 8 H 3.471506 2.487738 0.000000 9 H 3.416372 3.190601 2.857221 0.000000 10 H 2.825319 4.022053 4.587858 2.514395 0.000000 11 H 2.130674 4.292424 5.125617 4.589086 2.858108 12 H 1.092946 2.387249 4.292434 4.023332 3.190487 13 H 2.136251 3.845300 3.791017 3.792257 2.987989 14 H 3.453367 4.862593 4.616886 3.099911 1.806848 15 H 3.953202 4.198350 2.895631 1.806848 3.099910 16 H 2.782223 3.100109 1.805378 2.987914 3.791708 11 12 13 14 15 11 H 0.000000 12 H 2.487731 0.000000 13 H 1.805373 3.100110 0.000000 14 H 2.895793 4.198031 2.329691 0.000000 15 H 4.617608 4.863395 3.301487 2.523369 0.000000 16 H 3.791028 3.845291 2.168026 3.301152 2.329915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0856052 3.1839175 2.1247162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708887793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816358467597E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.56D-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=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-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 -0.001371264 0.000176705 0.000299297 2 6 -0.007319418 0.002165813 0.002884942 3 6 0.009008194 -0.000102346 -0.003233752 4 6 0.009009112 0.000032659 -0.003233580 5 6 -0.007328843 -0.002108993 0.002881800 6 6 -0.001370571 -0.000166233 0.000298256 7 1 -0.000074028 -0.000074303 -0.000062710 8 1 -0.001121588 0.000185734 0.000426609 9 1 0.000562900 0.000005430 -0.000176497 10 1 0.000563176 -0.000009867 -0.000176594 11 1 -0.001122271 -0.000177080 0.000426378 12 1 -0.000073357 0.000074820 -0.000062729 13 1 -0.000361574 -0.000284172 0.000114887 14 1 0.000679679 -0.000013843 -0.000250725 15 1 0.000679709 0.000008614 -0.000250742 16 1 -0.000359855 0.000287060 0.000115160 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009112 RMS 0.002603915 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 = 0.002441299 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.39583 # 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 -1.247272 0.737640 -0.271916 2 6 0 -0.570872 1.492756 0.601181 3 6 0 1.736827 0.658486 -0.345569 4 6 0 1.731632 -0.670949 -0.345944 5 6 0 -0.582220 -1.488811 0.600966 6 6 0 -1.252904 -0.728440 -0.271977 7 1 0 -1.808693 1.198678 -1.088812 8 1 0 -0.522980 2.569572 0.538592 9 1 0 1.395833 1.252777 -1.182957 10 1 0 1.385973 -1.262084 -1.183652 11 1 0 -0.542611 -2.565957 0.538272 12 1 0 -1.817956 -1.185081 -1.088842 13 1 0 -0.045907 -1.090784 1.452530 14 1 0 2.092366 -1.269801 0.478690 15 1 0 2.102222 1.254035 0.479404 16 1 0 -0.037758 1.090537 1.452785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337914 0.000000 3 C 2.986057 2.630175 0.000000 4 C 3.295978 3.298514 1.329445 0.000000 5 C 2.482197 2.981589 3.299211 2.630484 0.000000 6 C 1.466091 2.482194 3.296585 2.986006 1.337914 7 H 1.093193 2.115363 3.662640 4.072010 3.403262 8 H 2.130140 1.079695 3.088805 4.045572 4.059295 9 H 2.842775 2.666209 1.081978 2.124635 3.822484 10 H 3.429889 3.821520 2.124634 1.081977 2.666468 11 H 3.473716 4.059299 4.046486 3.089511 1.079695 12 H 2.165619 3.403264 4.072798 3.662759 2.115361 13 H 2.785700 2.770391 3.077539 2.563282 1.082228 14 H 3.968174 3.839214 2.126993 1.081098 2.686322 15 H 3.471347 2.686494 1.081098 2.126993 3.839819 16 H 2.135896 1.082229 2.563182 3.077174 2.770392 6 7 8 9 10 6 C 0.000000 7 H 2.165620 0.000000 8 H 3.473715 2.486132 0.000000 9 H 3.430877 3.206366 2.894740 0.000000 10 H 2.842463 4.033639 4.614305 2.514881 0.000000 11 H 2.130138 4.292184 5.135566 4.615509 2.895608 12 H 1.093194 2.383778 4.292193 4.034905 3.206257 13 H 2.135898 3.848048 3.802773 3.810077 3.004843 14 H 3.470937 4.875317 4.645901 3.099939 1.806219 15 H 3.968835 4.213980 2.936975 1.806220 3.099939 16 H 2.785689 3.099616 1.805196 3.004770 3.809545 11 12 13 14 15 11 H 0.000000 12 H 2.486126 0.000000 13 H 1.805192 3.099617 0.000000 14 H 2.937120 4.213662 2.356401 0.000000 15 H 4.646605 4.876113 3.325599 2.523855 0.000000 16 H 3.802783 3.848040 2.181336 3.325280 2.356632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675763 3.1300080 2.0988028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9377342772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000290 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802534206600E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.34D-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=2.40D-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 -0.001373903 0.000130375 0.000303766 2 6 -0.006372424 0.001723278 0.002470501 3 6 0.007978871 -0.000075192 -0.002810343 4 6 0.007979864 0.000013596 -0.002810362 5 6 -0.006379664 -0.001673906 0.002467986 6 6 -0.001373155 -0.000119910 0.000302846 7 1 -0.000069243 -0.000061022 -0.000053208 8 1 -0.000955766 0.000139093 0.000354705 9 1 0.000513209 0.000003152 -0.000159255 10 1 0.000513465 -0.000007177 -0.000159347 11 1 -0.000956159 -0.000131734 0.000354498 12 1 -0.000068670 0.000061510 -0.000053244 13 1 -0.000350875 -0.000237150 0.000122190 14 1 0.000631958 -0.000010080 -0.000226574 15 1 0.000631933 0.000005225 -0.000226567 16 1 -0.000349441 0.000239941 0.000122410 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979864 RMS 0.002284057 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 = 0.002496859 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.65710 # 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 -1.250723 0.737889 -0.271211 2 6 0 -0.585629 1.496535 0.606924 3 6 0 1.755530 0.658255 -0.352076 4 6 0 1.750338 -0.670862 -0.352451 5 6 0 -0.596992 -1.492476 0.606704 6 6 0 -1.256352 -0.728663 -0.271275 7 1 0 -1.810730 1.197079 -1.090425 8 1 0 -0.548815 2.574029 0.548096 9 1 0 1.410076 1.252926 -1.187301 10 1 0 1.400223 -1.262345 -1.187999 11 1 0 -0.568462 -2.570215 0.547770 12 1 0 -1.819977 -1.183467 -1.090456 13 1 0 -0.055840 -1.096998 1.456120 14 1 0 2.110065 -1.270047 0.472298 15 1 0 2.119920 1.254144 0.473013 16 1 0 -0.047653 1.096830 1.456380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337541 0.000000 3 C 3.008394 2.665225 0.000000 4 C 3.316254 3.327875 1.329127 0.000000 5 C 2.484477 2.989034 3.328553 2.665518 0.000000 6 C 1.466563 2.484474 3.316852 3.008341 1.337540 7 H 1.093424 2.114602 3.681535 4.088400 3.403985 8 H 2.129636 1.079726 3.128979 4.077549 4.067213 9 H 2.860828 2.694704 1.081931 2.124551 3.844999 10 H 3.445134 3.844057 2.124550 1.081930 2.694956 11 H 3.475595 4.067217 4.078441 3.129660 1.079726 12 H 2.164907 3.403987 4.089180 3.681652 2.114600 13 H 2.788947 2.779968 3.103473 2.591293 1.082015 14 H 3.984910 3.865083 2.126884 1.081035 2.719503 15 H 3.490218 2.719684 1.081035 2.126883 3.865670 16 H 2.135599 1.082016 2.591203 3.103124 2.779969 6 7 8 9 10 6 C 0.000000 7 H 2.164907 0.000000 8 H 3.475594 2.484587 0.000000 9 H 3.446105 3.222747 2.931582 0.000000 10 H 2.860523 4.045800 4.640101 2.515291 0.000000 11 H 2.129634 4.291785 5.144282 4.641282 2.932429 12 H 1.093425 2.380563 4.291792 4.047053 3.222642 13 H 2.135601 3.850625 3.813656 3.828672 3.023049 14 H 3.489809 4.888910 4.674645 3.099943 1.805692 15 H 3.985562 4.230556 2.978234 1.805692 3.099943 16 H 2.788937 3.099146 1.805065 3.022978 3.828158 11 12 13 14 15 11 H 0.000000 12 H 2.484582 0.000000 13 H 1.805062 3.099146 0.000000 14 H 2.978363 4.230240 2.385162 0.000000 15 H 4.675330 4.889701 3.350865 2.524210 0.000000 16 H 3.813664 3.850618 2.193843 3.350563 2.385400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511783 3.0763855 2.0731020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6071992560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790436545865E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.03D-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 -0.001369578 0.000096688 0.000299901 2 6 -0.005508669 0.001334642 0.002100599 3 6 0.007035713 -0.000055415 -0.002425575 4 6 0.007036730 0.000001190 -0.002425726 5 6 -0.005513930 -0.001292030 0.002098598 6 6 -0.001368813 -0.000086269 0.000299094 7 1 -0.000064422 -0.000048713 -0.000045288 8 1 -0.000800279 0.000101087 0.000290970 9 1 0.000462474 0.000001522 -0.000140967 10 1 0.000462710 -0.000005135 -0.000141054 11 1 -0.000800454 -0.000094939 0.000290787 12 1 -0.000063942 0.000049171 -0.000045334 13 1 -0.000335256 -0.000190848 0.000124538 14 1 0.000580946 -0.000007203 -0.000202640 15 1 0.000580881 0.000002746 -0.000202615 16 1 -0.000334113 0.000193506 0.000124711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036730 RMS 0.001993687 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 = 0.002521444 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.91837 # 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 -1.254660 0.738091 -0.270422 2 6 0 -0.600228 1.499849 0.612529 3 6 0 1.774441 0.658050 -0.358506 4 6 0 1.769252 -0.670804 -0.358881 5 6 0 -0.611603 -1.495677 0.612304 6 6 0 -1.260288 -0.728835 -0.270488 7 1 0 -1.812919 1.195637 -1.092026 8 1 0 -0.573469 2.577849 0.557016 9 1 0 1.424736 1.253044 -1.191679 10 1 0 1.414890 -1.262576 -1.192379 11 1 0 -0.593127 -2.573845 0.556684 12 1 0 -1.822151 -1.182010 -1.092059 13 1 0 -0.066686 -1.102642 1.460204 14 1 0 2.128660 -1.270240 0.465758 15 1 0 2.138511 1.254195 0.466474 16 1 0 -0.058466 1.102560 1.460469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337222 0.000000 3 C 3.031439 2.700109 0.000000 4 C 3.337192 3.357053 1.328864 0.000000 5 C 2.486453 2.995548 3.357711 2.700387 0.000000 6 C 1.466937 2.486450 3.337780 3.031384 1.337221 7 H 1.093633 2.113923 3.700838 4.105246 3.404567 8 H 2.129175 1.079760 3.168042 4.108644 4.074080 9 H 2.879767 2.723336 1.081891 2.124484 3.867363 10 H 3.461094 3.866444 2.124483 1.081890 2.723581 11 H 3.477161 4.074084 4.109513 3.168700 1.079760 12 H 2.164236 3.404568 4.106019 3.700954 2.113922 13 H 2.791889 2.788581 3.130095 2.620348 1.081825 14 H 4.002775 3.891242 2.126778 1.080985 2.753423 15 H 3.510412 2.753610 1.080985 2.126778 3.891811 16 H 2.135346 1.081826 2.620269 3.129762 2.788581 6 7 8 9 10 6 C 0.000000 7 H 2.164236 0.000000 8 H 3.477160 2.483160 0.000000 9 H 3.462050 3.239697 2.967468 0.000000 10 H 2.879468 4.058526 4.665064 2.515640 0.000000 11 H 2.129174 4.291286 5.151732 4.666222 2.968296 12 H 1.093634 2.377665 4.291293 4.059764 3.239597 13 H 2.135348 3.852959 3.823427 3.847867 3.042506 14 H 3.510006 4.903395 4.702937 3.099930 1.805255 15 H 4.003418 4.248076 3.019122 1.805255 3.099929 16 H 2.791881 3.098709 1.804974 3.042437 3.847370 11 12 13 14 15 11 H 0.000000 12 H 2.483155 0.000000 13 H 1.804972 3.098709 0.000000 14 H 3.019235 4.247762 2.415896 0.000000 15 H 4.703602 4.904178 3.377140 2.524454 0.000000 16 H 3.823434 3.852953 2.205218 3.376855 2.416139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364829 3.0230606 2.0476258 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798096266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000179 0.000001 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779907091040E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=8.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355195 0.000071981 0.000288239 2 6 -0.004727917 0.000999498 0.001773466 3 6 0.006176883 -0.000040960 -0.002078655 4 6 0.006177885 -0.000006582 -0.002078894 5 6 -0.004731435 -0.000962971 0.001771884 6 6 -0.001354434 -0.000061677 0.000287542 7 1 -0.000060345 -0.000037556 -0.000038177 8 1 -0.000659253 0.000071047 0.000236171 9 1 0.000412538 0.000000366 -0.000122563 10 1 0.000412752 -0.000003579 -0.000122646 11 1 -0.000659270 -0.000065991 0.000236015 12 1 -0.000059951 0.000037986 -0.000038229 13 1 -0.000315283 -0.000147273 0.000122447 14 1 0.000528766 -0.000005051 -0.000179610 15 1 0.000528677 0.000000997 -0.000179574 16 1 -0.000314420 0.000149762 0.000122585 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177885 RMS 0.001732236 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002508907 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.17963 # 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 -1.259136 0.738255 -0.269558 2 6 0 -0.614639 1.502664 0.617986 3 6 0 1.793571 0.657868 -0.364845 4 6 0 1.788386 -0.670768 -0.365221 5 6 0 -0.626023 -1.498381 0.617756 6 6 0 -1.264760 -0.728966 -0.269626 7 1 0 -1.815310 1.194384 -1.093605 8 1 0 -0.596748 2.581026 0.565356 9 1 0 1.439749 1.253136 -1.196036 10 1 0 1.429911 -1.262785 -1.196740 11 1 0 -0.616411 -2.576842 0.565019 12 1 0 -1.824529 -1.180739 -1.093640 13 1 0 -0.078387 -1.107568 1.464720 14 1 0 2.148107 -1.270388 0.459097 15 1 0 2.157954 1.254195 0.459814 16 1 0 -0.070139 1.107578 1.464990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336949 0.000000 3 C 3.055252 2.734797 0.000000 4 C 3.358852 3.386005 1.328645 0.000000 5 C 2.488111 3.001066 3.386642 2.735061 0.000000 6 C 1.467232 2.488109 3.359429 3.055197 1.336948 7 H 1.093818 2.113337 3.720614 4.122616 3.405017 8 H 2.128766 1.079793 3.205844 4.138720 4.079848 9 H 2.899559 2.751990 1.081857 2.124431 3.889485 10 H 3.477758 3.888589 2.124430 1.081856 2.752229 11 H 3.478431 4.079851 4.139567 3.206481 1.079793 12 H 2.163635 3.405018 4.123380 3.720728 2.113336 13 H 2.794450 2.796039 3.157261 2.650344 1.081660 14 H 4.021802 3.917631 2.126675 1.080946 2.788001 15 H 3.531952 2.788194 1.080946 2.126674 3.918181 16 H 2.135128 1.081661 2.650274 3.156945 2.796040 6 7 8 9 10 6 C 0.000000 7 H 2.163636 0.000000 8 H 3.478430 2.481899 0.000000 9 H 3.478697 3.257200 3.002185 0.000000 10 H 2.899268 4.071826 4.689052 2.515940 0.000000 11 H 2.128764 4.290750 5.157906 4.690186 3.002995 12 H 1.093818 2.375140 4.290756 4.073050 3.257106 13 H 2.135129 3.854985 3.831876 3.867465 3.063075 14 H 3.531549 4.918807 4.730635 3.099905 1.804899 15 H 4.022435 4.266558 3.059412 1.804899 3.099904 16 H 2.794443 3.098317 1.804911 3.063007 3.866986 11 12 13 14 15 11 H 0.000000 12 H 2.481895 0.000000 13 H 1.804910 3.098317 0.000000 14 H 3.059510 4.266247 2.448482 0.000000 15 H 4.731281 4.919582 3.404259 2.524602 0.000000 16 H 3.831882 3.854980 2.215162 3.403992 2.448729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235554 2.9700687 2.0223917 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561335033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770786650858E-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=4.68D-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=2.91D-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 -0.001328267 0.000053667 0.000270142 2 6 -0.004029211 0.000717475 0.001486655 3 6 0.005399686 -0.000030352 -0.001768401 4 6 0.005400626 -0.000011167 -0.001768686 5 6 -0.004031250 -0.000686372 0.001485409 6 6 -0.001327533 -0.000043569 0.000269545 7 1 -0.000057471 -0.000027742 -0.000031392 8 1 -0.000535308 0.000047953 0.000190398 9 1 0.000364653 -0.000000455 -0.000104711 10 1 0.000364849 -0.000002379 -0.000104790 11 1 -0.000535218 -0.000043858 0.000190263 12 1 -0.000057153 0.000028154 -0.000031445 13 1 -0.000291547 -0.000108079 0.000116414 14 1 0.000477094 -0.000003462 -0.000157981 15 1 0.000476990 -0.000000193 -0.000157938 16 1 -0.000290941 0.000110378 0.000116519 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400626 RMS 0.001498739 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 = 0.002464517 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.44089 # 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 -1.264190 0.738390 -0.268627 2 6 0 -0.628826 1.504955 0.623281 3 6 0 1.812923 0.657702 -0.371074 4 6 0 1.807742 -0.670751 -0.371451 5 6 0 -0.640216 -1.500563 0.623046 6 6 0 -1.269811 -0.729062 -0.268697 7 1 0 -1.817983 1.193343 -1.095131 8 1 0 -0.618532 2.583567 0.573150 9 1 0 1.455049 1.253206 -1.200322 10 1 0 1.445218 -1.262974 -1.201029 11 1 0 -0.638195 -2.579216 0.572807 12 1 0 -1.827189 -1.179679 -1.095167 13 1 0 -0.090834 -1.111655 1.469578 14 1 0 2.168367 -1.270502 0.452339 15 1 0 2.178209 1.254153 0.453059 16 1 0 -0.082563 1.111763 1.469852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336716 0.000000 3 C 3.079875 2.769245 0.000000 4 C 3.381274 3.414682 1.328463 0.000000 5 C 2.489444 3.005539 3.415299 2.769496 0.000000 6 C 1.467463 2.489442 3.381840 3.079819 1.336716 7 H 1.093973 2.112850 3.740943 4.140584 3.405348 8 H 2.128413 1.079825 3.242297 4.167692 4.084491 9 H 2.920162 2.780546 1.081828 2.124389 3.911272 10 H 3.495100 3.910397 2.124389 1.081828 2.780779 11 H 3.479423 4.084494 4.168516 3.242911 1.079825 12 H 2.163128 3.405348 4.141340 3.741056 2.112849 13 H 2.796567 2.802196 3.184794 2.681114 1.081520 14 H 4.042015 3.944195 2.126574 1.080917 2.823156 15 H 3.554849 2.823354 1.080917 2.126574 3.944727 16 H 2.134938 1.081521 2.681053 3.184495 2.802196 6 7 8 9 10 6 C 0.000000 7 H 2.163129 0.000000 8 H 3.479423 2.480840 0.000000 9 H 3.496022 3.275269 3.035589 0.000000 10 H 2.919878 4.085730 4.711969 2.516200 0.000000 11 H 2.128412 4.290235 5.162820 4.713079 3.036380 12 H 1.093974 2.373039 4.290239 4.086939 3.275179 13 H 2.134939 3.856655 3.838842 3.887247 3.084558 14 H 3.554450 4.935198 4.757651 3.099873 1.804613 15 H 4.042637 4.286041 3.098955 1.804613 3.099873 16 H 2.796560 3.097979 1.804866 3.084491 3.886786 11 12 13 14 15 11 H 0.000000 12 H 2.480837 0.000000 13 H 1.804865 3.097979 0.000000 14 H 3.099038 4.285732 2.482740 0.000000 15 H 4.758276 4.935966 3.432043 2.524674 0.000000 16 H 3.838847 3.856651 2.223434 3.431794 2.482989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0124404 2.9174719 1.9974198 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6367504134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762919523078E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=8.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-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 -0.001287447 0.000039939 0.000247683 2 6 -0.003410695 0.000487729 0.001237121 3 6 0.004700832 -0.000022503 -0.001493319 4 6 0.004701702 -0.000013615 -0.001493627 5 6 -0.003411541 -0.000461414 0.001236144 6 6 -0.001286744 -0.000030153 0.000247177 7 1 -0.000055939 -0.000019436 -0.000024731 8 1 -0.000429581 0.000030662 0.000153063 9 1 0.000319616 -0.000001049 -0.000087841 10 1 0.000319791 -0.000001431 -0.000087914 11 1 -0.000429423 -0.000027381 0.000152951 12 1 -0.000055690 0.000019839 -0.000024781 13 1 -0.000264831 -0.000074530 0.000107077 14 1 0.000427252 -0.000002292 -0.000138106 15 1 0.000427145 -0.000000978 -0.000138058 16 1 -0.000264449 0.000076614 0.000107160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701702 RMS 0.001291862 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 = 0.002401527 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.70214 # 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 -1.269848 0.738501 -0.267639 2 6 0 -0.642755 1.506717 0.628396 3 6 0 1.832488 0.657550 -0.377171 4 6 0 1.827311 -0.670749 -0.377549 5 6 0 -0.654147 -1.502217 0.628157 6 6 0 -1.275466 -0.729131 -0.267711 7 1 0 -1.821043 1.192529 -1.096550 8 1 0 -0.638781 2.585497 0.580450 9 1 0 1.470560 1.253260 -1.204479 10 1 0 1.460738 -1.263148 -1.205190 11 1 0 -0.658440 -2.580991 0.580101 12 1 0 -1.830238 -1.178843 -1.096589 13 1 0 -0.103870 -1.114829 1.474657 14 1 0 2.189407 -1.270588 0.445506 15 1 0 2.199244 1.254077 0.446228 16 1 0 -0.095583 1.115040 1.474935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 3.105325 2.803405 0.000000 4 C 3.404477 3.443038 1.328309 0.000000 5 C 2.490453 3.008955 3.443636 2.803644 0.000000 6 C 1.467643 2.490451 3.405032 3.105269 1.336517 7 H 1.094099 2.112467 3.761915 4.159238 3.405572 8 H 2.128120 1.079852 3.277375 4.195534 4.088021 9 H 2.941510 2.808874 1.081805 2.124357 3.932631 10 H 3.513075 3.931777 2.124357 1.081805 2.809102 11 H 3.480159 4.088023 4.196336 3.277968 1.079852 12 H 2.162731 3.405572 4.159984 3.762027 2.112466 13 H 2.798202 2.806966 3.212488 2.712441 1.081404 14 H 4.063430 3.970896 2.126476 1.080898 2.858813 15 H 3.579109 2.859016 1.080898 2.126476 3.971409 16 H 2.134770 1.081405 2.712389 3.212205 2.806966 6 7 8 9 10 6 C 0.000000 7 H 2.162731 0.000000 8 H 3.480158 2.480007 0.000000 9 H 3.513981 3.293932 3.067596 0.000000 10 H 2.941233 4.100273 4.733767 2.516426 0.000000 11 H 2.128119 4.289785 5.166525 4.734854 3.068369 12 H 1.094099 2.371390 4.289789 4.101467 3.293846 13 H 2.134770 3.857939 3.844236 3.906974 3.106699 14 H 3.578715 4.952635 4.783957 3.099838 1.804387 15 H 4.064041 4.306583 3.137686 1.804388 3.099838 16 H 2.798196 3.097701 1.804830 3.106633 3.906531 11 12 13 14 15 11 H 0.000000 12 H 2.480003 0.000000 13 H 1.804829 3.097701 0.000000 14 H 3.137755 4.306277 2.518438 0.000000 15 H 4.784561 4.953394 3.460306 2.524684 0.000000 16 H 3.844240 3.857935 2.229885 3.460076 2.518690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0031446 2.8653552 1.9727267 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3221841929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756157235573E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-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 -0.001232832 0.000029557 0.000223351 2 6 -0.002869321 0.000308359 0.001021331 3 6 0.004076553 -0.000016610 -0.001251610 4 6 0.004077334 -0.000014693 -0.001251921 5 6 -0.002869257 -0.000286229 0.001020566 6 6 -0.001232174 -0.000020187 0.000222931 7 1 -0.000055593 -0.000012730 -0.000018227 8 1 -0.000341852 0.000018083 0.000123060 9 1 0.000277863 -0.000001504 -0.000072183 10 1 0.000278019 -0.000000651 -0.000072252 11 1 -0.000341655 -0.000015473 0.000122968 12 1 -0.000055401 0.000013133 -0.000018274 13 1 -0.000236147 -0.000047384 0.000095298 14 1 0.000380256 -0.000001416 -0.000120224 15 1 0.000380149 -0.000001493 -0.000120177 16 1 -0.000235943 0.000049239 0.000095362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077334 RMS 0.001109921 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 = 0.002335639 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.96340 # 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 -1.276123 0.738595 -0.266598 2 6 0 -0.656393 1.507968 0.633307 3 6 0 1.852253 0.657409 -0.383111 4 6 0 1.847081 -0.670760 -0.383491 5 6 0 -0.667783 -1.503362 0.633065 6 6 0 -1.281737 -0.729177 -0.266671 7 1 0 -1.824612 1.191945 -1.097797 8 1 0 -0.657535 2.586863 0.587307 9 1 0 1.486196 1.253298 -1.208447 10 1 0 1.476382 -1.263307 -1.209162 11 1 0 -0.677186 -2.582212 0.586953 12 1 0 -1.833797 -1.178233 -1.097838 13 1 0 -0.117297 -1.117080 1.479815 14 1 0 2.211208 -1.270653 0.438614 15 1 0 2.221037 1.253976 0.439338 16 1 0 -0.109001 1.117397 1.480096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 3.131598 2.837228 0.000000 4 C 3.428461 3.471039 1.328179 0.000000 5 C 2.491153 3.011352 3.471617 2.837455 0.000000 6 C 1.467782 2.491151 3.429005 3.131542 1.336349 7 H 1.094193 2.112185 3.783628 4.178663 3.405703 8 H 2.127886 1.079875 3.311123 4.222280 4.090494 9 H 2.963512 2.836830 1.081786 2.124333 3.953475 10 H 3.531617 3.952643 2.124333 1.081786 2.837053 11 H 3.480665 4.090495 4.223059 3.311696 1.079875 12 H 2.162450 3.405704 4.179400 3.783739 2.112184 13 H 2.799350 2.810352 3.240128 2.744064 1.081311 14 H 4.086058 3.997721 2.126382 1.080887 2.894918 15 H 3.604732 2.895124 1.080887 2.126382 3.998215 16 H 2.134620 1.081312 2.744021 3.239864 2.810352 6 7 8 9 10 6 C 0.000000 7 H 2.162450 0.000000 8 H 3.480664 2.479403 0.000000 9 H 3.532506 3.313225 3.098178 0.000000 10 H 2.963242 4.115486 4.754441 2.516625 0.000000 11 H 2.127885 4.289432 5.169112 4.755504 3.098934 12 H 1.094194 2.370195 4.289435 4.116665 3.313143 13 H 2.134620 3.858834 3.848067 3.926402 3.129184 14 H 3.604342 4.971195 4.809596 3.099803 1.804213 15 H 4.086658 4.328269 3.175635 1.804214 3.099803 16 H 2.799346 3.097484 1.804797 3.129119 3.925978 11 12 13 14 15 11 H 0.000000 12 H 2.479400 0.000000 13 H 1.804796 3.097484 0.000000 14 H 3.175690 4.327965 2.555311 0.000000 15 H 4.810179 4.971944 3.488883 2.524648 0.000000 16 H 3.848070 3.858831 2.234492 3.488673 2.555565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9956224 2.8138201 1.9483192 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0128187859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750361532709E-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=9.43D-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=1.79D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001165991 0.000021655 0.000199587 2 6 -0.002400667 0.000175899 0.000835500 3 6 0.003522543 -0.000012070 -0.001041131 4 6 0.003523229 -0.000014969 -0.001041429 5 6 -0.002399974 -0.000157382 0.000834898 6 6 -0.001165387 -0.000012796 0.000199244 7 1 -0.000056068 -0.000007616 -0.000012070 8 1 -0.000270777 0.000009277 0.000098984 9 1 0.000239566 -0.000001890 -0.000057809 10 1 0.000239703 0.000000033 -0.000057871 11 1 -0.000270565 -0.000007212 0.000098909 12 1 -0.000055925 0.000008022 -0.000012108 13 1 -0.000206647 -0.000026836 0.000082085 14 1 0.000336820 -0.000000720 -0.000104487 15 1 0.000336719 -0.000001854 -0.000104440 16 1 -0.000206580 0.000028458 0.000082137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523229 RMS 0.000950938 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 = 0.002280562 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.22466 # 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 -1.283013 0.738674 -0.265502 2 6 0 -0.669713 1.508755 0.637983 3 6 0 1.872200 0.657277 -0.388869 4 6 0 1.867032 -0.670781 -0.389251 5 6 0 -0.681097 -1.504047 0.637738 6 6 0 -1.288623 -0.729204 -0.265577 7 1 0 -1.828821 1.191574 -1.098796 8 1 0 -0.674900 2.587731 0.593757 9 1 0 1.501850 1.253324 -1.212155 10 1 0 1.492045 -1.263454 -1.212874 11 1 0 -0.694539 -2.582946 0.593398 12 1 0 -1.837997 -1.177832 -1.098840 13 1 0 -0.130892 -1.118468 1.484897 14 1 0 2.233770 -1.270705 0.431664 15 1 0 2.243593 1.253854 0.432392 16 1 0 -0.122595 1.118892 1.485182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 3.158673 2.870674 0.000000 4 C 3.453211 3.498667 1.328069 0.000000 5 C 2.491575 3.012824 3.499225 2.870888 0.000000 6 C 1.467890 2.491573 3.453743 3.158618 1.336206 7 H 1.094259 2.111998 3.806183 4.198946 3.405758 8 H 2.127707 1.079894 3.343639 4.248014 4.092019 9 H 2.986047 2.864253 1.081772 2.124314 3.973721 10 H 3.550631 3.972911 2.124315 1.081772 2.864471 11 H 3.480973 4.092020 4.248770 3.344192 1.079894 12 H 2.162280 3.405759 4.199672 3.806291 2.111998 13 H 2.800046 2.812454 3.267514 2.775708 1.081239 14 H 4.109916 4.024697 2.126293 1.080882 2.931445 15 H 3.631724 2.931654 1.080882 2.126292 4.025171 16 H 2.134486 1.081239 2.775673 3.267268 2.812454 6 7 8 9 10 6 C 0.000000 7 H 2.162280 0.000000 8 H 3.480973 2.479017 0.000000 9 H 3.551503 3.333171 3.127330 0.000000 10 H 2.985784 4.131383 4.774012 2.516798 0.000000 11 H 2.127706 4.289186 5.170714 4.775052 3.128071 12 H 1.094260 2.369423 4.289189 4.132546 3.333093 13 H 2.134486 3.859369 3.850453 3.945293 3.151652 14 H 3.631339 4.990969 4.834683 3.099770 1.804083 15 H 4.110503 4.351203 3.212921 1.804083 3.099769 16 H 2.800043 3.097327 1.804762 3.151590 3.944888 11 12 13 14 15 11 H 0.000000 12 H 2.479014 0.000000 13 H 1.804762 3.097326 0.000000 14 H 3.212963 4.350903 2.593087 0.000000 15 H 4.835244 4.991707 3.517650 2.524578 0.000000 16 H 3.850455 3.859367 2.237375 3.517460 2.593343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897680 2.7629747 1.9241895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7088291973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745406353239E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-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 -0.001089672 0.000015620 0.000178272 2 6 -0.001998983 0.000085050 0.000675916 3 6 0.003033967 -0.000008436 -0.000859412 4 6 0.003034552 -0.000014847 -0.000859688 5 6 -0.001997911 -0.000069628 0.000675441 6 6 -0.001089130 -0.000007344 0.000178000 7 1 -0.000056915 -0.000003977 -0.000006487 8 1 -0.000214265 0.000003479 0.000079421 9 1 0.000204721 -0.000002274 -0.000044652 10 1 0.000204842 0.000000686 -0.000044708 11 1 -0.000214053 -0.000001845 0.000079360 12 1 -0.000056811 0.000004392 -0.000006517 13 1 -0.000177492 -0.000012517 0.000068456 14 1 0.000297380 -0.000000106 -0.000090973 15 1 0.000297285 -0.000002165 -0.000090928 16 1 -0.000177517 0.000013911 0.000068499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034552 RMS 0.000812743 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 = 0.002248772 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.48591 # 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 -1.290509 0.738744 -0.264340 2 6 0 -0.682696 1.509156 0.642387 3 6 0 1.892311 0.657153 -0.394419 4 6 0 1.887147 -0.670811 -0.394803 5 6 0 -0.694071 -1.504347 0.642138 6 6 0 -1.296115 -0.729217 -0.264417 7 1 0 -1.833800 1.191387 -1.099470 8 1 0 -0.691023 2.588191 0.599803 9 1 0 1.517390 1.253340 -1.215520 10 1 0 1.507593 -1.263590 -1.216243 11 1 0 -0.710647 -2.583282 0.599439 12 1 0 -1.842969 -1.177608 -1.099515 13 1 0 -0.144425 -1.119121 1.489752 14 1 0 2.257130 -1.270748 0.424648 15 1 0 2.266945 1.253719 0.425378 16 1 0 -0.136132 1.119651 1.490039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 3.186521 2.903710 0.000000 4 C 3.478701 3.525919 1.327974 0.000000 5 C 2.491766 3.013524 3.526458 2.903914 0.000000 6 C 1.467972 2.491764 3.479222 3.186466 1.336085 7 H 1.094300 2.111891 3.829674 4.220164 3.405754 8 H 2.127576 1.079907 3.375055 4.272855 4.092758 9 H 3.008962 2.890958 1.081763 2.124301 3.993281 10 H 3.569991 3.992492 2.124301 1.081763 2.891172 11 H 3.481122 4.092759 4.273589 3.375588 1.079907 12 H 2.162206 3.405754 4.220880 3.829782 2.111891 13 H 2.800358 2.813468 3.294471 2.807100 1.081184 14 H 4.135033 4.051894 2.126209 1.080884 2.968410 15 H 3.660108 2.968623 1.080884 2.126208 4.052349 16 H 2.134367 1.081184 2.807075 3.294244 2.813467 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481122 2.478816 0.000000 9 H 3.570846 3.353772 3.155046 0.000000 10 H 3.008706 4.147946 4.792510 2.516948 0.000000 11 H 2.127575 4.289043 5.171510 4.793527 3.155770 12 H 1.094301 2.369012 4.289045 4.149094 3.353698 13 H 2.134367 3.859599 3.851615 3.963420 3.173711 14 H 3.659729 5.012060 4.859392 3.099739 1.803990 15 H 4.135608 4.375518 3.249740 1.803990 3.099739 16 H 2.800356 3.097221 1.804725 3.173651 3.963034 11 12 13 14 15 11 H 0.000000 12 H 2.478814 0.000000 13 H 1.804725 3.097221 0.000000 14 H 3.249769 4.375221 2.631521 0.000000 15 H 4.859932 5.012789 3.546543 2.524486 0.000000 16 H 3.851617 3.859597 2.238788 3.546374 2.631779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9854203 2.7129245 1.9003143 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4101628868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000175 -0.000001 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741178667189E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-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=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-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 -0.001007306 0.000010970 0.000160351 2 6 -0.001657515 0.000028807 0.000539267 3 6 0.002605581 -0.000005349 -0.000703733 4 6 0.002606071 -0.000014642 -0.000703985 5 6 -0.001656272 -0.000016012 0.000538885 6 6 -0.001006830 -0.000003324 0.000160147 7 1 -0.000057717 -0.000001606 -0.000001655 8 1 -0.000169877 0.000000043 0.000063194 9 1 0.000173213 -0.000002730 -0.000032537 10 1 0.000173319 0.000001384 -0.000032588 11 1 -0.000169677 0.000001254 0.000063147 12 1 -0.000057646 0.000002028 -0.000001675 13 1 -0.000149673 -0.000003578 0.000055270 14 1 0.000262085 0.000000524 -0.000079718 15 1 0.000261998 -0.000002522 -0.000079678 16 1 -0.000149754 0.000004754 0.000055309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606071 RMS 0.000693121 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 = 0.002262256 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.74717 # 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 -1.298594 0.738806 -0.263091 2 6 0 -0.695323 1.509264 0.646474 3 6 0 1.912567 0.657035 -0.399733 4 6 0 1.907407 -0.670849 -0.400118 5 6 0 -0.706688 -1.504358 0.646222 6 6 0 -1.304197 -0.729218 -0.263170 7 1 0 -1.839675 1.191340 -1.099743 8 1 0 -0.706068 2.588347 0.605411 9 1 0 1.532653 1.253345 -1.218439 10 1 0 1.522864 -1.263713 -1.219167 11 1 0 -0.725676 -2.583322 0.605043 12 1 0 -1.848838 -1.177519 -1.099790 13 1 0 -0.157673 -1.119217 1.494231 14 1 0 2.281362 -1.270788 0.417534 15 1 0 2.291170 1.253574 0.418268 16 1 0 -0.149390 1.119852 1.494523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 3.215107 2.936313 0.000000 4 C 3.504903 3.552809 1.327894 0.000000 5 C 2.491784 3.013643 3.553328 2.936505 0.000000 6 C 1.468035 2.491783 3.505412 3.215052 1.335983 7 H 1.094322 2.111846 3.854194 4.242387 3.405707 8 H 2.127483 1.079917 3.405514 4.296940 4.092908 9 H 3.032062 2.916723 1.081758 2.124291 4.012049 10 H 3.589539 4.011281 2.124291 1.081759 2.916932 11 H 3.481154 4.092909 4.297652 3.406028 1.079917 12 H 2.162206 3.405707 4.243093 3.854301 2.111845 13 H 2.800381 2.813658 3.320853 2.837984 1.081143 14 H 4.161467 4.079431 2.126132 1.080890 3.005877 15 H 3.689938 3.006093 1.080890 2.126131 4.079866 16 H 2.134262 1.081143 2.837969 3.320645 2.813658 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481153 2.478758 0.000000 9 H 3.590378 3.374985 3.181278 0.000000 10 H 3.031813 4.165119 4.809946 2.517077 0.000000 11 H 2.127483 4.288982 5.171706 4.810941 3.181987 12 H 1.094323 2.368877 4.288984 4.166253 3.374916 13 H 2.134262 3.859600 3.851853 3.980557 3.194936 14 H 3.689564 5.034595 4.883948 3.099713 1.803928 15 H 4.162029 4.401376 3.286347 1.803929 3.099713 16 H 2.800379 3.097158 1.804684 3.194879 3.980192 11 12 13 14 15 11 H 0.000000 12 H 2.478757 0.000000 13 H 1.804684 3.097158 0.000000 14 H 3.286363 4.401082 2.670420 0.000000 15 H 4.884466 5.035313 3.575565 2.524381 0.000000 16 H 3.851854 3.859598 2.239085 3.575419 2.670681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823825 2.6637672 1.8766599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1165997548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737578257514E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-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 -0.000922459 0.000007362 0.000145810 2 6 -0.001368989 -0.000000981 0.000422778 3 6 0.002231872 -0.000002512 -0.000571245 4 6 0.002232269 -0.000014608 -0.000571467 5 6 -0.001367730 0.000011556 0.000422465 6 6 -0.000922056 -0.000000365 0.000145665 7 1 -0.000058175 -0.000000232 0.000002342 8 1 -0.000135187 -0.000001629 0.000049502 9 1 0.000144903 -0.000003348 -0.000021196 10 1 0.000144998 0.000002218 -0.000021242 11 1 -0.000135006 0.000002661 0.000049465 12 1 -0.000058128 0.000000658 0.000002330 13 1 -0.000123935 0.000001161 0.000043127 14 1 0.000230873 0.000001281 -0.000070766 15 1 0.000230793 -0.000003038 -0.000070728 16 1 -0.000124042 -0.000000185 0.000043162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232269 RMS 0.000589940 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 = 0.002394533 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.00843 # 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 -1.307255 0.738863 -0.261733 2 6 0 -0.707579 1.509183 0.650196 3 6 0 1.932949 0.656922 -0.404781 4 6 0 1.927794 -0.670892 -0.405169 5 6 0 -0.718933 -1.504182 0.649940 6 6 0 -1.312854 -0.729210 -0.261812 7 1 0 -1.846562 1.191389 -1.099546 8 1 0 -0.720189 2.588305 0.610520 9 1 0 1.547428 1.253342 -1.220783 10 1 0 1.537648 -1.263824 -1.221515 11 1 0 -0.739779 -2.583172 0.610148 12 1 0 -1.855722 -1.177517 -1.099594 13 1 0 -0.170424 -1.118955 1.498200 14 1 0 2.306590 -1.270829 0.410268 15 1 0 2.316391 1.253422 0.411006 16 1 0 -0.162153 1.119691 1.498495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244396 2.968453 0.000000 4 C 3.531788 3.579345 1.327824 0.000000 5 C 2.491691 3.013387 3.579844 2.968634 0.000000 6 C 1.468084 2.491690 3.532286 3.244341 1.335896 7 H 1.094332 2.111841 3.879827 4.265678 3.405636 8 H 2.127418 1.079925 3.435145 4.320394 4.092677 9 H 3.055108 2.941271 1.081759 2.124284 4.029881 10 H 3.609074 4.029133 2.124284 1.081759 2.941475 11 H 3.481110 4.092678 4.321084 3.435641 1.079925 12 H 2.162253 3.405636 4.266376 3.879934 2.111840 13 H 2.800221 2.813318 3.346529 2.868116 1.081114 14 H 4.189311 4.107462 2.126061 1.080901 3.043958 15 H 3.721311 3.044178 1.080901 2.126060 4.107877 16 H 2.134173 1.081114 2.868113 3.346341 2.813318 6 7 8 9 10 6 C 0.000000 7 H 2.162254 0.000000 8 H 3.481109 2.478794 0.000000 9 H 3.609897 3.396720 3.205914 0.000000 10 H 3.054866 4.182801 4.826291 2.517185 0.000000 11 H 2.127418 4.288978 5.171514 4.827263 3.206609 12 H 1.094332 2.368924 4.288979 4.183921 3.396656 13 H 2.134173 3.859458 3.851492 3.996458 3.214864 14 H 3.720943 5.058728 4.908605 3.099693 1.803895 15 H 4.189860 4.428972 3.323031 1.803895 3.099692 16 H 2.800219 3.097127 1.804642 3.214811 3.996113 11 12 13 14 15 11 H 0.000000 12 H 2.478793 0.000000 13 H 1.804642 3.097126 0.000000 14 H 3.323035 4.428683 2.709660 0.000000 15 H 4.909102 5.059436 3.604776 2.524270 0.000000 16 H 3.851494 3.859457 2.238661 3.604652 2.709925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804548 2.6155919 1.8531920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8278875151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734516745804E-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=1.37D-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=4.85D-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=9.74D-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 -0.000838383 0.000004564 0.000133915 2 6 -0.001126173 -0.000012707 0.000324180 3 6 0.001907335 0.000000377 -0.000459100 4 6 0.001907644 -0.000015006 -0.000459292 5 6 -0.001125002 0.000021416 0.000323918 6 6 -0.000838048 0.000001789 0.000133821 7 1 -0.000058124 0.000000435 0.000005524 8 1 -0.000108023 -0.000002101 0.000037898 9 1 0.000119669 -0.000004256 -0.000010255 10 1 0.000119757 0.000003318 -0.000010295 11 1 -0.000107867 0.000002927 0.000037870 12 1 -0.000058097 -0.000000009 0.000005522 13 1 -0.000100728 0.000002997 0.000032326 14 1 0.000203481 0.000002312 -0.000064214 15 1 0.000203404 -0.000003855 -0.000064180 16 1 -0.000100843 -0.000002201 0.000032361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907644 RMS 0.000501248 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 = 0.002828908 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.26969 # 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 -1.316482 0.738917 -0.260242 2 6 0 -0.719440 1.509007 0.653498 3 6 0 1.953435 0.656813 -0.409529 4 6 0 1.948284 -0.670941 -0.409919 5 6 0 -0.730781 -1.503914 0.653240 6 6 0 -1.322077 -0.729194 -0.260322 7 1 0 -1.854575 1.191488 -1.098813 8 1 0 -0.733512 2.588162 0.615058 9 1 0 1.561452 1.253331 -1.222385 10 1 0 1.551679 -1.263922 -1.223121 11 1 0 -0.753083 -2.582926 0.614682 12 1 0 -1.863733 -1.177558 -1.098860 13 1 0 -0.182474 -1.118518 1.501527 14 1 0 2.332991 -1.270874 0.402768 15 1 0 2.342785 1.253265 0.403510 16 1 0 -0.174219 1.119349 1.501827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335822 0.000000 3 C 3.274352 3.000088 0.000000 4 C 3.559325 3.605521 1.327764 0.000000 5 C 2.491543 3.012943 3.606001 3.000257 0.000000 6 C 1.468121 2.491542 3.559812 3.274299 1.335822 7 H 1.094334 2.111858 3.906652 4.290099 3.405554 8 H 2.127372 1.079931 3.464040 4.343312 4.092256 9 H 3.077798 2.964250 1.081767 2.124279 4.046567 10 H 3.628339 4.045840 2.124280 1.081767 2.964448 11 H 3.481027 4.092256 4.343980 3.464517 1.079931 12 H 2.162323 3.405554 4.290788 3.906759 2.111858 13 H 2.799976 2.812716 3.371357 2.897254 1.081093 14 H 4.218708 4.136175 2.125998 1.080917 3.082814 15 H 3.754377 3.083037 1.080917 2.125998 4.136570 16 H 2.134100 1.081093 2.897264 3.371191 2.812716 6 7 8 9 10 6 C 0.000000 7 H 2.162323 0.000000 8 H 3.481027 2.478878 0.000000 9 H 3.629147 3.418821 3.228750 0.000000 10 H 3.077562 4.200840 4.841441 2.517272 0.000000 11 H 2.127372 4.289004 5.171125 4.842392 3.229431 12 H 1.094334 2.369064 4.289005 4.201948 3.418762 13 H 2.134099 3.859251 3.850837 4.010816 3.232977 14 H 3.754015 5.084652 4.933626 3.099679 1.803889 15 H 4.219245 4.458545 3.360104 1.803889 3.099679 16 H 2.799975 3.097117 1.804600 3.232930 4.010492 11 12 13 14 15 11 H 0.000000 12 H 2.478877 0.000000 13 H 1.804600 3.097116 0.000000 14 H 3.360096 4.458260 2.749191 0.000000 15 H 4.934101 5.085352 3.634271 2.524158 0.000000 16 H 3.850838 3.859250 2.237882 3.634171 2.749462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794723 2.5684832 1.8298895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5439253821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731916261545E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.27D-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 -0.000757693 0.000002447 0.000123678 2 6 -0.000922351 -0.000013958 0.000241498 3 6 0.001626690 0.000003687 -0.000364579 4 6 0.001626915 -0.000016161 -0.000364745 5 6 -0.000921317 0.000021101 0.000241272 6 6 -0.000757425 0.000003288 0.000123631 7 1 -0.000057511 0.000000660 0.000008004 8 1 -0.000086595 -0.000001890 0.000028170 9 1 0.000097460 -0.000005652 0.000000814 10 1 0.000097547 0.000004881 0.000000778 11 1 -0.000086464 0.000002553 0.000028148 12 1 -0.000057502 -0.000000239 0.000008012 13 1 -0.000080263 0.000003128 0.000022923 14 1 0.000179480 0.000003829 -0.000060296 15 1 0.000179402 -0.000005184 -0.000060266 16 1 -0.000080375 -0.000002491 0.000022958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626915 RMS 0.000425304 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 = 0.003976939 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.53094 # 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 -1.326268 0.738968 -0.258602 2 6 0 -0.730871 1.508808 0.656329 3 6 0 1.973992 0.656709 -0.413938 4 6 0 1.968844 -0.670993 -0.414330 5 6 0 -0.742198 -1.503626 0.656067 6 6 0 -1.331860 -0.729171 -0.258682 7 1 0 -1.863823 1.191606 -1.097482 8 1 0 -0.746119 2.587990 0.618957 9 1 0 1.574382 1.253313 -1.223028 10 1 0 1.564617 -1.264004 -1.223769 11 1 0 -0.765672 -2.582657 0.618579 12 1 0 -1.872980 -1.177608 -1.097527 13 1 0 -0.193625 -1.118047 1.504082 14 1 0 2.360802 -1.270927 0.394913 15 1 0 2.370589 1.253106 0.395658 16 1 0 -0.185387 1.118968 1.504388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 3.304937 3.031142 0.000000 4 C 3.587479 3.631295 1.327712 0.000000 5 C 2.491382 3.012455 3.631755 3.031299 0.000000 6 C 1.468150 2.491381 3.587955 3.304884 1.335757 7 H 1.094334 2.111883 3.934739 4.315705 3.405474 8 H 2.127338 1.079937 3.492237 4.365739 4.091786 9 H 3.099748 2.985205 1.081782 2.124276 4.061805 10 H 3.647007 4.061098 2.124277 1.081782 2.985397 11 H 3.480935 4.091787 4.366387 3.492697 1.079937 12 H 2.162396 3.405474 4.316388 3.934848 2.111883 13 H 2.799721 2.812060 3.395161 2.925138 1.081079 14 H 4.249852 4.165778 2.125945 1.080937 3.122653 15 H 3.789346 3.122881 1.080937 2.125944 4.166152 16 H 2.134043 1.081079 2.925162 3.395018 2.812060 6 7 8 9 10 6 C 0.000000 7 H 2.162396 0.000000 8 H 3.480934 2.478975 0.000000 9 H 3.647801 3.441050 3.249461 0.000000 10 H 3.099519 4.219025 4.855203 2.517336 0.000000 11 H 2.127337 4.289040 5.170684 4.856134 3.250129 12 H 1.094334 2.369232 4.289040 4.220123 3.440999 13 H 2.134043 3.859041 3.850117 4.023224 3.248675 14 H 3.788990 5.112609 4.959274 3.099674 1.803910 15 H 4.250378 4.490378 3.397888 1.803910 3.099674 16 H 2.799720 3.097120 1.804559 3.248636 4.022923 11 12 13 14 15 11 H 0.000000 12 H 2.478974 0.000000 13 H 1.804560 3.097120 0.000000 14 H 3.397867 4.490100 2.789037 0.000000 15 H 4.959728 5.113301 3.664172 2.524052 0.000000 16 H 3.850118 3.859040 2.237030 3.664098 2.789316 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793377 2.5225303 1.8067552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2649472322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729708075955E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-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=9.70D-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 -0.000682229 0.000000990 0.000114303 2 6 -0.000751616 -0.000010647 0.000172807 3 6 0.001385039 0.000007935 -0.000285173 4 6 0.001385184 -0.000018554 -0.000285316 5 6 -0.000750727 0.000016480 0.000172605 6 6 -0.000682028 0.000004166 0.000114302 7 1 -0.000056355 0.000000642 0.000009968 8 1 -0.000069512 -0.000001409 0.000020187 9 1 0.000078364 -0.000007846 0.000012765 10 1 0.000078456 0.000007216 0.000012733 11 1 -0.000069406 0.000001944 0.000020171 12 1 -0.000056360 -0.000000229 0.000009984 13 1 -0.000062574 0.000002480 0.000014780 14 1 0.000158264 0.000006159 -0.000059482 15 1 0.000158179 -0.000007345 -0.000059454 16 1 -0.000062681 -0.000001980 0.000014820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385184 RMS 0.000360578 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 = 0.006558673 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 6.79217 # 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 -1.336611 0.739018 -0.256805 2 6 0 -0.741817 1.508627 0.658631 3 6 0 1.994569 0.656607 -0.417955 4 6 0 1.989425 -0.671050 -0.418350 5 6 0 -0.753131 -1.503360 0.658366 6 6 0 -1.342201 -0.729143 -0.256885 7 1 0 -1.874413 1.191721 -1.095493 8 1 0 -0.758044 2.587833 0.622168 9 1 0 1.585790 1.253289 -1.222430 10 1 0 1.576031 -1.264068 -1.223175 11 1 0 -0.777580 -2.582408 0.621787 12 1 0 -1.883572 -1.177646 -1.095534 13 1 0 -0.203671 -1.117627 1.505727 14 1 0 2.390322 -1.270991 0.386532 15 1 0 2.400102 1.252945 0.387282 16 1 0 -0.195453 1.118629 1.506040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 3.336093 3.061500 0.000000 4 C 3.616200 3.656578 1.327667 0.000000 5 C 2.491235 3.012009 3.657018 3.061645 0.000000 6 C 1.468172 2.491234 3.616667 3.336042 1.335702 7 H 1.094335 2.111908 3.964143 4.342543 3.405402 8 H 2.127311 1.079944 3.519711 4.387662 4.091357 9 H 3.120469 3.003555 1.081808 2.124276 4.075176 10 H 3.664657 4.074488 2.124276 1.081809 3.003740 11 H 3.480849 4.091357 4.388290 3.520154 1.079944 12 H 2.162460 3.405402 4.343222 3.964256 2.111908 13 H 2.799501 2.811474 3.417707 2.951469 1.081071 14 H 4.282995 4.196500 2.125902 1.080964 3.163730 15 H 3.826485 3.163963 1.080964 2.125901 4.196854 16 H 2.134004 1.081071 2.951511 3.417590 2.811474 6 7 8 9 10 6 C 0.000000 7 H 2.162460 0.000000 8 H 3.480848 2.479066 0.000000 9 H 3.665439 3.463078 3.267584 0.000000 10 H 3.120247 4.237071 4.867273 2.517376 0.000000 11 H 2.127310 4.289072 5.170278 4.868184 3.268239 12 H 1.094335 2.369384 4.289073 4.238162 3.463036 13 H 2.134003 3.858862 3.849473 4.033144 3.261241 14 H 3.826136 5.142890 4.985806 3.099681 1.803961 15 H 4.283510 4.524804 3.436711 1.803962 3.099681 16 H 2.799500 3.097132 1.804522 3.261213 4.032868 11 12 13 14 15 11 H 0.000000 12 H 2.479066 0.000000 13 H 1.804523 3.097132 0.000000 14 H 3.436679 4.524534 2.829296 0.000000 15 H 4.986240 5.143577 3.694613 2.523955 0.000000 16 H 3.849474 3.858862 2.236272 3.694566 2.829588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800381 2.4778402 1.7838247 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9916662600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727831329926E-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=1.56D-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=9.66D-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 -0.000613084 0.000000246 0.000105445 2 6 -0.000608988 -0.000006625 0.000116089 3 6 0.001177966 0.000013901 -0.000218617 4 6 0.001178019 -0.000022931 -0.000218737 5 6 -0.000608227 0.000011365 0.000115902 6 6 -0.000612953 0.000004377 0.000105488 7 1 -0.000054697 0.000000493 0.000011653 8 1 -0.000055753 -0.000000935 0.000013788 9 1 0.000062700 -0.000011333 0.000026704 10 1 0.000062811 0.000010816 0.000026677 11 1 -0.000055669 0.000001366 0.000013779 12 1 -0.000054715 -0.000000092 0.000011680 13 1 -0.000047597 0.000001629 0.000007649 14 1 0.000138993 0.000009812 -0.000062610 15 1 0.000138888 -0.000010843 -0.000062586 16 1 -0.000047695 -0.000001246 0.000007695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178019 RMS 0.000305749 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 = 0.011444945 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.05339 # 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 -1.347504 0.739068 -0.254856 2 6 0 -0.752205 1.508484 0.660346 3 6 0 2.015091 0.656509 -0.421522 4 6 0 2.009950 -0.671109 -0.421918 5 6 0 -0.763505 -1.503136 0.660078 6 6 0 -1.353093 -0.729111 -0.254934 7 1 0 -1.886443 1.191825 -1.092788 8 1 0 -0.769275 2.587710 0.624651 9 1 0 1.595137 1.253257 -1.220225 10 1 0 1.585385 -1.264111 -1.220974 11 1 0 -0.788795 -2.582197 0.624268 12 1 0 -1.895608 -1.177662 -1.092822 13 1 0 -0.212399 -1.117293 1.506316 14 1 0 2.421907 -1.271069 0.377395 15 1 0 2.431681 1.252783 0.378148 16 1 0 -0.204204 1.118366 1.506640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 3.367736 3.090991 0.000000 4 C 3.645410 3.681226 1.327629 0.000000 5 C 2.491111 3.011641 3.681647 3.091123 0.000000 6 C 1.468189 2.491110 3.645869 3.367686 1.335655 7 H 1.094338 2.111930 3.994889 4.370638 3.405341 8 H 2.127289 1.079951 3.546366 4.409003 4.091003 9 H 3.139342 3.018560 1.081849 2.124277 4.086127 10 H 3.680754 4.085459 2.124278 1.081850 3.018737 11 H 3.480778 4.091003 4.409612 3.546793 1.079951 12 H 2.162512 3.405340 4.371316 3.995009 2.111930 13 H 2.799333 2.811007 3.438698 2.975904 1.081070 14 H 4.318432 4.228589 2.125871 1.081000 3.206340 15 H 3.866114 3.206579 1.081000 2.125870 4.228923 16 H 2.133980 1.081070 2.975968 3.438609 2.811007 6 7 8 9 10 6 C 0.000000 7 H 2.162512 0.000000 8 H 3.480777 2.479144 0.000000 9 H 3.681526 3.484453 3.282495 0.000000 10 H 3.139126 4.254603 4.877220 2.517387 0.000000 11 H 2.127289 4.289098 5.169944 4.878114 3.283139 12 H 1.094338 2.369505 4.289098 4.255690 3.484424 13 H 2.133980 3.858729 3.848960 4.039891 3.269816 14 H 3.865771 5.175826 5.013478 3.099704 1.804052 15 H 4.318936 4.562189 3.476912 1.804052 3.099704 16 H 2.799332 3.097152 1.804489 3.269804 4.039641 11 12 13 14 15 11 H 0.000000 12 H 2.479143 0.000000 13 H 1.804490 3.097152 0.000000 14 H 3.476868 4.561930 2.870136 0.000000 15 H 5.013892 5.176509 3.725746 2.523872 0.000000 16 H 3.848960 3.858730 2.235674 3.725729 2.870444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816424 2.4345547 1.7611705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7253753659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000363 -0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726231829059E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-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=9.62D-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 -0.000550736 0.000000347 0.000097234 2 6 -0.000490397 -0.000003884 0.000069236 3 6 0.001001562 0.000022762 -0.000162908 4 6 0.001001513 -0.000030438 -0.000163012 5 6 -0.000489734 0.000007719 0.000069052 6 6 -0.000550682 0.000003792 0.000097325 7 1 -0.000052570 0.000000248 0.000013330 8 1 -0.000044592 -0.000000607 0.000008752 9 1 0.000051176 -0.000016884 0.000044245 10 1 0.000051322 0.000016444 0.000044222 11 1 -0.000044527 0.000000954 0.000008749 12 1 -0.000052602 0.000000138 0.000013373 13 1 -0.000035218 0.000000825 0.000001211 14 1 0.000120469 0.000015577 -0.000071048 15 1 0.000120327 -0.000016454 -0.000071029 16 1 -0.000035312 -0.000000540 0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001562 RMS 0.000259727 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 = 0.020464529 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.31459 # 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 -1.358928 0.739117 -0.252764 2 6 0 -0.761940 1.508377 0.661410 3 6 0 2.035447 0.656415 -0.424563 4 6 0 2.030309 -0.671171 -0.424961 5 6 0 -0.773226 -1.502953 0.661138 6 6 0 -1.364517 -0.729074 -0.252840 7 1 0 -1.899988 1.191919 -1.089313 8 1 0 -0.779759 2.587621 0.626374 9 1 0 1.601783 1.253220 -1.215949 10 1 0 1.592037 -1.264127 -1.216702 11 1 0 -0.799265 -2.582027 0.625992 12 1 0 -1.909165 -1.177656 -1.089334 13 1 0 -0.219588 -1.117042 1.505697 14 1 0 2.455947 -1.271165 0.367194 15 1 0 2.465715 1.252620 0.367951 16 1 0 -0.211420 1.118176 1.506035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 3.399725 3.119383 0.000000 4 C 3.674981 3.705035 1.327596 0.000000 5 C 2.491012 3.011352 3.705437 3.119500 0.000000 6 C 1.468202 2.491012 3.675434 3.399679 1.335616 7 H 1.094344 2.111949 4.026947 4.399966 3.405291 8 H 2.127273 1.079960 3.572032 4.429618 4.090728 9 H 3.155603 3.029318 1.081911 2.124282 4.093973 10 H 3.694638 4.093323 2.124283 1.081912 3.029487 11 H 3.480723 4.090728 4.430210 3.572445 1.079960 12 H 2.162551 3.405290 4.400647 4.027080 2.111949 13 H 2.799216 2.810657 3.457779 2.998046 1.081075 14 H 4.356472 4.262302 2.125856 1.081050 3.250798 15 H 3.908563 3.251044 1.081050 2.125855 4.262614 16 H 2.133972 1.081074 2.998140 3.457724 2.810657 6 7 8 9 10 6 C 0.000000 7 H 2.162551 0.000000 8 H 3.480722 2.479210 0.000000 9 H 3.695402 3.504596 3.293406 0.000000 10 H 3.155395 4.271139 4.884497 2.517366 0.000000 11 H 2.127273 4.289117 5.169685 4.885376 3.294041 12 H 1.094344 2.369592 4.289117 4.272229 3.504584 13 H 2.133971 3.858642 3.848575 4.042634 3.273389 14 H 3.908228 5.211752 5.042539 3.099751 1.804194 15 H 4.356967 4.602897 3.518823 1.804194 3.099751 16 H 2.799215 3.097181 1.804462 3.273398 4.042415 11 12 13 14 15 11 H 0.000000 12 H 2.479210 0.000000 13 H 1.804463 3.097181 0.000000 14 H 3.518770 4.602653 2.911775 0.000000 15 H 5.042935 5.212436 3.757741 2.523804 0.000000 16 H 3.848576 3.858642 2.235233 3.757759 2.912106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842828 2.3928711 1.7389064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4680186908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724860862233E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.57D-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 -0.000495254 0.000001438 0.000090101 2 6 -0.000392549 -0.000003155 0.000030176 3 6 0.000852447 0.000036224 -0.000116323 4 6 0.000852264 -0.000042755 -0.000116413 5 6 -0.000391956 0.000006250 0.000029987 6 6 -0.000495279 0.000002263 0.000090244 7 1 -0.000049996 -0.000000114 0.000015291 8 1 -0.000035525 -0.000000463 0.000004823 9 1 0.000045072 -0.000025625 0.000067603 10 1 0.000045278 0.000025215 0.000067586 11 1 -0.000035476 0.000000743 0.000004826 12 1 -0.000050034 0.000000485 0.000015356 13 1 -0.000025317 0.000000106 -0.000004874 14 1 0.000100966 0.000024599 -0.000086800 15 1 0.000100761 -0.000025310 -0.000086787 16 1 -0.000025403 0.000000099 -0.000004796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852447 RMS 0.000221746 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 = 0.036622932 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.57576 # 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 -1.370828 0.739166 -0.250551 2 6 0 -0.770906 1.508301 0.661759 3 6 0 2.055473 0.656324 -0.427001 4 6 0 2.050338 -0.671233 -0.427401 5 6 0 -0.782178 -1.502807 0.661483 6 6 0 -1.376419 -0.729034 -0.250623 7 1 0 -1.915071 1.192004 -1.085024 8 1 0 -0.789411 2.587562 0.627309 9 1 0 1.605022 1.253176 -1.209042 10 1 0 1.595281 -1.264112 -1.209799 11 1 0 -0.808905 -2.581892 0.626928 12 1 0 -1.924266 -1.177630 -1.085029 13 1 0 -0.225023 -1.116861 1.503726 14 1 0 2.492801 -1.271279 0.355538 15 1 0 2.502564 1.252456 0.356298 16 1 0 -0.216887 1.118041 1.504082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 3.431841 3.146377 0.000000 4 C 3.704710 3.727742 1.327567 0.000000 5 C 2.490935 3.011129 3.728123 3.146478 0.000000 6 C 1.468211 2.490935 3.705160 3.431800 1.335584 7 H 1.094353 2.111968 4.060193 4.430416 3.405251 8 H 2.127263 1.079969 3.596473 4.449307 4.090518 9 H 3.168374 3.034802 1.082002 2.124293 4.097929 10 H 3.705547 4.097297 2.124294 1.082002 3.034960 11 H 3.480683 4.090518 4.449884 3.596873 1.079969 12 H 2.162581 3.405251 4.431108 4.060344 2.111968 13 H 2.799141 2.810404 3.474558 3.017466 1.081087 14 H 4.397370 4.297863 2.125859 1.081120 3.297377 15 H 3.954098 3.297631 1.081120 2.125858 4.298155 16 H 2.133978 1.081086 3.017596 3.474542 2.810404 6 7 8 9 10 6 C 0.000000 7 H 2.162581 0.000000 8 H 3.480682 2.479270 0.000000 9 H 3.706307 3.522808 3.299406 0.000000 10 H 3.168174 4.286099 4.888467 2.517307 0.000000 11 H 2.127263 4.289134 5.169490 4.889332 3.300033 12 H 1.094353 2.369652 4.289134 4.287199 3.522820 13 H 2.133978 3.858593 3.848296 4.040452 3.270842 14 H 3.953773 5.250935 5.073207 3.099828 1.804404 15 H 4.397859 4.647210 3.562731 1.804404 3.099828 16 H 2.799141 3.097220 1.804440 3.270881 4.040267 11 12 13 14 15 11 H 0.000000 12 H 2.479269 0.000000 13 H 1.804441 3.097220 0.000000 14 H 3.562671 4.646987 2.954446 0.000000 15 H 5.073587 5.251625 3.790776 2.523754 0.000000 16 H 3.848296 3.858594 2.234916 3.790833 2.954808 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881268 2.3530580 1.7171906 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2222241379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000401 -0.000002 -0.000046 Rot= 1.000000 -0.000001 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723674113063E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=1.25D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.14D-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 -0.000446472 0.000003692 0.000084564 2 6 -0.000312800 -0.000004537 -0.000002927 3 6 0.000727724 0.000056452 -0.000077416 4 6 0.000727364 -0.000062027 -0.000077501 5 6 -0.000312242 0.000007037 -0.000003134 6 6 -0.000446584 -0.000000385 0.000084767 7 1 -0.000046969 -0.000000636 0.000017789 8 1 -0.000028187 -0.000000498 0.000001754 9 1 0.000046378 -0.000039001 0.000099421 10 1 0.000046682 0.000038561 0.000099414 11 1 -0.000028150 0.000000724 0.000001762 12 1 -0.000047011 0.000000991 0.000017885 13 1 -0.000017775 -0.000000595 -0.000010917 14 1 0.000078099 0.000038343 -0.000112328 15 1 0.000077795 -0.000038858 -0.000112324 16 1 -0.000017853 0.000000736 -0.000010810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727724 RMS 0.000191552 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 = 0.064327401 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 7.83689 # 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 -1.383105 0.739216 -0.248242 2 6 0 -0.778983 1.508247 0.661342 3 6 0 2.074960 0.656237 -0.428759 4 6 0 2.069827 -0.671296 -0.429160 5 6 0 -0.790238 -1.502689 0.661060 6 6 0 -1.388700 -0.728992 -0.248309 7 1 0 -1.931624 1.192083 -1.079909 8 1 0 -0.798132 2.587523 0.627431 9 1 0 1.604191 1.253124 -1.198892 10 1 0 1.594455 -1.264059 -1.199651 11 1 0 -0.817617 -2.581785 0.627053 12 1 0 -1.940849 -1.177589 -1.079889 13 1 0 -0.228532 -1.116731 1.500295 14 1 0 2.532688 -1.271415 0.341972 15 1 0 2.542446 1.252291 0.342736 16 1 0 -0.220437 1.117944 1.500676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 3.463767 3.171629 0.000000 4 C 3.734302 3.749043 1.327543 0.000000 5 C 2.490876 3.010958 3.749404 3.171714 0.000000 6 C 1.468218 2.490875 3.734751 3.463733 1.335559 7 H 1.094364 2.111989 4.094368 4.461757 3.405222 8 H 2.127260 1.079978 3.619400 4.467827 4.090358 9 H 3.176755 3.033987 1.082129 2.124311 4.097221 10 H 3.712702 4.096607 2.124312 1.082129 3.034132 11 H 3.480655 4.090358 4.468392 3.619791 1.079978 12 H 2.162604 3.405222 4.462467 4.094545 2.111990 13 H 2.799100 2.810223 3.488658 3.033754 1.081107 14 H 4.441218 4.335398 2.125884 1.081216 3.346213 15 H 4.002805 3.346478 1.081216 2.125883 4.335670 16 H 2.133998 1.081107 3.033931 3.488690 2.810222 6 7 8 9 10 6 C 0.000000 7 H 2.162604 0.000000 8 H 3.480655 2.479328 0.000000 9 H 3.713461 3.538343 3.299580 0.000000 10 H 3.176565 4.298862 4.888496 2.517203 0.000000 11 H 2.127260 4.289150 5.169344 4.889351 3.300204 12 H 1.094364 2.369690 4.289150 4.299981 3.538389 13 H 2.133998 3.858575 3.848095 4.032455 3.261088 14 H 4.002491 5.293454 5.105609 3.099946 1.804699 15 H 4.441703 4.695194 3.608789 1.804699 3.099946 16 H 2.799100 3.097270 1.804425 3.261167 4.032313 11 12 13 14 15 11 H 0.000000 12 H 2.479328 0.000000 13 H 1.804426 3.097270 0.000000 14 H 3.608723 4.695000 2.998328 0.000000 15 H 5.105977 5.294158 3.824987 2.523725 0.000000 16 H 3.848095 3.858576 2.234690 3.825092 2.998733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933400 2.3154473 1.6962222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9911854895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000414 -0.000002 -0.000046 Rot= 1.000000 -0.000001 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630909858E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=9.47D-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 -0.000404128 0.000007128 0.000080957 2 6 -0.000248954 -0.000007824 -0.000031465 3 6 0.000624893 0.000085531 -0.000045039 4 6 0.000624291 -0.000090317 -0.000045127 5 6 -0.000248403 0.000009864 -0.000031703 6 6 -0.000404340 -0.000004179 0.000081233 7 1 -0.000043518 -0.000001340 0.000020956 8 1 -0.000022301 -0.000000681 -0.000000660 9 1 0.000057611 -0.000058416 0.000141895 10 1 0.000058060 0.000057860 0.000141900 11 1 -0.000022273 0.000000865 -0.000000643 12 1 -0.000043557 0.000001681 0.000021101 13 1 -0.000012440 -0.000001338 -0.000017090 14 1 0.000049007 0.000058220 -0.000149686 15 1 0.000048555 -0.000058481 -0.000149693 16 1 -0.000012504 0.000001428 -0.000016936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624893 RMS 0.000169700 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 = 0.105965605 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.09797 # 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 -1.395606 0.739266 -0.245873 2 6 0 -0.786072 1.508209 0.660141 3 6 0 2.093669 0.656155 -0.429788 4 6 0 2.088538 -0.671357 -0.430192 5 6 0 -0.797311 -1.502595 0.659852 6 6 0 -1.401209 -0.728948 -0.245931 7 1 0 -1.949454 1.192160 -1.074004 8 1 0 -0.805839 2.587500 0.626743 9 1 0 1.598865 1.253065 -1.184926 10 1 0 1.589134 -1.263966 -1.185689 11 1 0 -0.825320 -2.581700 0.626371 12 1 0 -1.958720 -1.177535 -1.073949 13 1 0 -0.230043 -1.116642 1.495376 14 1 0 2.575537 -1.271571 0.326028 15 1 0 2.585292 1.252127 0.326795 16 1 0 -0.222001 1.117873 1.495792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 3.495106 3.194816 0.000000 4 C 3.763388 3.768650 1.327522 0.000000 5 C 2.490830 3.010825 3.768990 3.194883 0.000000 6 C 1.468224 2.490829 3.763839 3.495083 1.335540 7 H 1.094377 2.112013 4.129062 4.493614 3.405201 8 H 2.127264 1.079988 3.640535 4.484939 4.090238 9 H 3.180042 3.026103 1.082296 2.124336 4.091274 10 H 3.715489 4.090678 2.124336 1.082296 3.026233 11 H 3.480639 4.090237 4.485496 3.640920 1.079988 12 H 2.162621 3.405201 4.494354 4.129278 2.112014 13 H 2.799085 2.810095 3.499815 3.046623 1.081135 14 H 4.487818 4.374841 2.125932 1.081339 3.397192 15 H 4.054444 3.397469 1.081339 2.125931 4.375091 16 H 2.134031 1.081135 3.046862 3.499907 2.810094 6 7 8 9 10 6 C 0.000000 7 H 2.162621 0.000000 8 H 3.480639 2.479389 0.000000 9 H 3.716253 3.550575 3.293246 0.000000 10 H 3.179866 4.308902 4.884116 2.517049 0.000000 11 H 2.127264 4.289169 5.169237 4.884966 3.293869 12 H 1.094378 2.369713 4.289169 4.310051 3.550666 13 H 2.134031 3.858582 3.847951 4.018014 3.243335 14 H 4.054145 5.339064 5.139705 3.100106 1.805087 15 H 4.488303 4.746551 3.656905 1.805087 3.100106 16 H 2.799085 3.097332 1.804416 3.243468 4.017923 11 12 13 14 15 11 H 0.000000 12 H 2.479389 0.000000 13 H 1.804417 3.097332 0.000000 14 H 3.656839 4.746396 3.043462 0.000000 15 H 5.140063 5.339792 3.860409 2.523717 0.000000 16 H 3.847951 3.858583 2.234529 3.860571 3.043924 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000408 2.2803772 1.6762157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7781970049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000422 -0.000002 -0.000044 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721694191346E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.42D-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 -0.000367920 0.000011522 0.000079241 2 6 -0.000199070 -0.000012536 -0.000056183 3 6 0.000541661 0.000124151 -0.000018346 4 6 0.000540751 -0.000128297 -0.000018444 5 6 -0.000198501 0.000014237 -0.000056471 6 6 -0.000368245 -0.000008903 0.000079618 7 1 -0.000039758 -0.000002193 0.000024675 8 1 -0.000017654 -0.000000967 -0.000002566 9 1 0.000080911 -0.000084328 0.000194933 10 1 0.000081557 0.000083557 0.000194954 11 1 -0.000017635 0.000001120 -0.000002538 12 1 -0.000039785 0.000002525 0.000024888 13 1 -0.000009052 -0.000002133 -0.000023298 14 1 0.000011242 0.000084691 -0.000198682 15 1 0.000010591 -0.000084625 -0.000198705 16 1 -0.000009096 0.000002180 -0.000023074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541661 RMS 0.000157521 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 = 0.169364108 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 8.35904 # 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 -1.408144 0.739315 -0.243479 2 6 0 -0.792142 1.508183 0.658192 3 6 0 2.111396 0.656078 -0.430094 4 6 0 2.106267 -0.671416 -0.430499 5 6 0 -0.803362 -1.502520 0.657894 6 6 0 -1.413761 -0.728903 -0.243526 7 1 0 -1.968238 1.192234 -1.067405 8 1 0 -0.812506 2.587488 0.625293 9 1 0 1.589080 1.252994 -1.166761 10 1 0 1.579353 -1.263830 -1.167526 11 1 0 -0.831988 -2.581636 0.624930 12 1 0 -1.977564 -1.177471 -1.067303 13 1 0 -0.229651 -1.116585 1.489062 14 1 0 2.620894 -1.271747 0.307314 15 1 0 2.630645 1.251964 0.308083 16 1 0 -0.221676 1.117819 1.489524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 3.525467 3.215740 0.000000 4 C 3.791600 3.786381 1.327504 0.000000 5 C 2.490795 3.010724 3.786698 3.215786 0.000000 6 C 1.468229 2.490795 3.792060 3.525459 1.335525 7 H 1.094392 2.112039 4.163777 4.525531 3.405187 8 H 2.127274 1.079999 3.659699 4.500488 4.090149 9 H 3.177998 3.010946 1.082497 2.124363 4.079952 10 H 3.713704 4.079374 2.124364 1.082498 3.011057 11 H 3.480633 4.090148 4.501042 3.660083 1.079999 12 H 2.162636 3.405186 4.526315 4.164047 2.112040 13 H 2.799091 2.810009 3.507991 3.056044 1.081171 14 H 4.536617 4.415874 2.125998 1.081483 3.449883 15 H 4.108387 3.450173 1.081483 2.125998 4.416102 16 H 2.134074 1.081170 3.056365 3.508158 2.810008 6 7 8 9 10 6 C 0.000000 7 H 2.162635 0.000000 8 H 3.480633 2.479450 0.000000 9 H 3.714477 3.559224 3.280236 0.000000 10 H 3.177839 4.315979 4.875228 2.516843 0.000000 11 H 2.127274 4.289191 5.169161 4.876076 3.280865 12 H 1.094393 2.369724 4.289191 4.317175 3.559376 13 H 2.134074 3.858608 3.847854 3.997010 3.217396 14 H 4.108107 5.387131 5.175234 3.100299 1.805553 15 H 4.537105 4.800547 3.706688 1.805553 3.100299 16 H 2.799091 3.097402 1.804412 3.217601 3.996983 11 12 13 14 15 11 H 0.000000 12 H 2.479451 0.000000 13 H 1.804413 3.097403 0.000000 14 H 3.706626 4.800445 3.089694 0.000000 15 H 5.175587 5.387896 3.896925 2.523730 0.000000 16 H 3.847853 3.858609 2.234419 3.897159 3.090231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082523 2.2480774 1.6573440 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5857425102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000422 -0.000002 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720831477940E-01 A.U. after 11 cycles NFock= 10 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=1.25D-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=8.82D-07 Max=6.00D-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 -0.000337482 0.000016277 0.000078896 2 6 -0.000161293 -0.000017840 -0.000077068 3 6 0.000475788 0.000170008 0.000003214 4 6 0.000474521 -0.000173648 0.000003096 5 6 -0.000160675 0.000019311 -0.000077434 6 6 -0.000337944 -0.000013964 0.000079408 7 1 -0.000035929 -0.000003090 0.000028508 8 1 -0.000014068 -0.000001288 -0.000004063 9 1 0.000116415 -0.000115181 0.000254199 10 1 0.000117297 0.000114096 0.000254239 11 1 -0.000014061 0.000001421 -0.000004017 12 1 -0.000035943 0.000003421 0.000028822 13 1 -0.000007200 -0.000002915 -0.000029103 14 1 -0.000035659 0.000116180 -0.000254937 15 1 -0.000036547 -0.000115713 -0.000254980 16 1 -0.000007219 0.000002925 -0.000028779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475788 RMS 0.000155791 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 = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.248023051 at pt 183 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 8.62012 # 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 -1.420547 0.739364 -0.241094 2 6 0 -0.797262 1.508166 0.655597 3 6 0 2.128051 0.656006 -0.429748 4 6 0 2.122924 -0.671472 -0.430154 5 6 0 -0.808460 -1.502462 0.655288 6 6 0 -1.426184 -0.728859 -0.241123 7 1 0 -1.987581 1.192307 -1.060266 8 1 0 -0.818202 2.587487 0.623182 9 1 0 1.575453 1.252912 -1.144322 10 1 0 1.565731 -1.263654 -1.145090 11 1 0 -0.837691 -2.581589 0.622833 12 1 0 -1.996993 -1.177401 -1.060097 13 1 0 -0.227636 -1.116557 1.481566 14 1 0 2.667949 -1.271937 0.285608 15 1 0 2.677697 1.251805 0.286380 16 1 0 -0.219750 1.117782 1.482092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 3.554587 3.234440 0.000000 4 C 3.818689 3.802257 1.327488 0.000000 5 C 2.490770 3.010650 3.802550 3.234462 0.000000 6 C 1.468234 2.490770 3.819165 3.554602 1.335514 7 H 1.094408 2.112064 4.198047 4.557079 3.405178 8 H 2.127287 1.080010 3.676912 4.514482 4.090087 9 H 3.171052 2.989086 1.082717 2.124385 4.063708 10 H 3.707714 4.063151 2.124386 1.082718 2.989176 11 H 3.480635 4.090086 4.515039 3.677305 1.080010 12 H 2.162647 3.405177 4.557928 4.198393 2.112065 13 H 2.799114 2.809959 3.513455 3.062337 1.081211 14 H 4.586780 4.457976 2.126074 1.081631 3.503602 15 H 4.163704 3.503909 1.081631 2.126073 4.458181 16 H 2.134124 1.081209 3.062767 3.513721 2.809959 6 7 8 9 10 6 C 0.000000 7 H 2.162647 0.000000 8 H 3.480635 2.479511 0.000000 9 H 3.708505 3.564541 3.261096 0.000000 10 H 3.170917 4.320297 4.862223 2.516585 0.000000 11 H 2.127287 4.289215 5.169113 4.863075 3.261739 12 H 1.094409 2.369727 4.289214 4.321560 3.564781 13 H 2.134124 3.858649 3.847796 3.969987 3.183885 14 H 4.163449 5.436712 5.211752 3.100501 1.806059 15 H 4.587279 4.856111 3.757498 1.806059 3.100501 16 H 2.799114 3.097478 1.804412 3.184190 3.970046 11 12 13 14 15 11 H 0.000000 12 H 2.479512 0.000000 13 H 1.804414 3.097479 0.000000 14 H 3.757450 4.856083 3.136698 0.000000 15 H 5.212108 5.437533 3.934281 2.523761 0.000000 16 H 3.847795 3.858650 2.234353 3.934608 3.137338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178735 2.2185397 1.6396676 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4144276978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000416 -0.000002 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016702895E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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 -0.000312311 0.000020580 0.000079078 2 6 -0.000133812 -0.000022698 -0.000093513 3 6 0.000424989 0.000217489 0.000019901 4 6 0.000423361 -0.000220738 0.000019758 5 6 -0.000133142 0.000024048 -0.000093981 6 6 -0.000312921 -0.000018569 0.000079771 7 1 -0.000032344 -0.000003876 0.000031808 8 1 -0.000011398 -0.000001570 -0.000005202 9 1 0.000161032 -0.000147156 0.000311192 10 1 0.000162156 0.000145686 0.000311246 11 1 -0.000011392 0.000001692 -0.000005140 12 1 -0.000032322 0.000004224 0.000032262 13 1 -0.000006411 -0.000003578 -0.000033846 14 1 -0.000088985 0.000148876 -0.000309945 15 1 -0.000090120 -0.000147956 -0.000310005 16 1 -0.000006382 0.000003546 -0.000033382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424989 RMS 0.000162516 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332773831 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.88124 # 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 -1.432706 0.739412 -0.238735 2 6 0 -0.801607 1.508158 0.652507 3 6 0 2.143708 0.655939 -0.428881 4 6 0 2.138583 -0.671524 -0.429289 5 6 0 -0.812781 -1.502419 0.652184 6 6 0 -1.438369 -0.728817 -0.238742 7 1 0 -2.007116 1.192377 -1.052761 8 1 0 -0.823097 2.587495 0.620557 9 1 0 1.559114 1.252815 -1.117891 10 1 0 1.549397 -1.263446 -1.118662 11 1 0 -0.842601 -2.581557 0.620228 12 1 0 -2.016639 -1.177328 -1.052503 13 1 0 -0.224435 -1.116555 1.473199 14 1 0 2.715725 -1.272136 0.260916 15 1 0 2.725468 1.251652 0.261691 16 1 0 -0.216661 1.117763 1.473807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 3.582438 3.251240 0.000000 4 C 3.844627 3.816545 1.327473 0.000000 5 C 2.490753 3.010599 3.816810 3.251234 0.000000 6 C 1.468239 2.490753 3.845124 3.582482 1.335504 7 H 1.094423 2.112086 4.231587 4.587991 3.405172 8 H 2.127303 1.080023 3.692446 4.527133 4.090049 9 H 3.160298 2.961843 1.082934 2.124392 4.043559 10 H 3.698466 4.043026 2.124392 1.082934 2.961907 11 H 3.480643 4.090049 4.527699 3.692854 1.080023 12 H 2.162657 3.405172 4.588927 4.232033 2.112088 13 H 2.799152 2.809944 3.516780 3.066164 1.081253 14 H 4.637398 4.500556 2.126146 1.081763 3.557594 15 H 4.219387 3.557920 1.081762 2.126146 4.500734 16 H 2.134178 1.081251 3.066732 3.517172 2.809942 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480643 2.479566 0.000000 9 H 3.699280 3.567336 3.237051 0.000000 10 H 3.160196 4.322522 4.845963 2.516280 0.000000 11 H 2.127303 4.289238 5.169089 4.846824 3.237717 12 H 1.094424 2.369723 4.289238 4.323873 3.567689 13 H 2.134179 3.858703 3.847776 3.938110 3.144169 14 H 4.219165 5.486784 5.248748 3.100683 1.806552 15 H 4.637913 4.912092 3.808618 1.806552 3.100684 16 H 2.799152 3.097554 1.804415 3.144601 3.938276 11 12 13 14 15 11 H 0.000000 12 H 2.479567 0.000000 13 H 1.804417 3.097556 0.000000 14 H 3.808592 4.912161 3.184081 0.000000 15 H 5.249111 5.487680 3.972164 2.523807 0.000000 16 H 3.847774 3.858704 2.234331 3.972607 3.184851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286857 2.1914517 1.6230917 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2623410820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000406 -0.000002 -0.000035 Rot= 1.000000 -0.000001 -0.000333 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719232190799E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.30D-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=1.56D-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 -0.000291574 0.000023752 0.000078965 2 6 -0.000115073 -0.000026263 -0.000104696 3 6 0.000386997 0.000259592 0.000031759 4 6 0.000385062 -0.000262545 0.000031586 5 6 -0.000114341 0.000027564 -0.000105285 6 6 -0.000292337 -0.000022015 0.000079863 7 1 -0.000029217 -0.000004430 0.000034019 8 1 -0.000009527 -0.000001756 -0.000005994 9 1 0.000208974 -0.000175471 0.000356290 10 1 0.000210310 0.000173592 0.000356349 11 1 -0.000009529 0.000001873 -0.000005910 12 1 -0.000029166 0.000004799 0.000034626 13 1 -0.000006241 -0.000004019 -0.000036931 14 1 -0.000143407 0.000178011 -0.000354126 15 1 -0.000144760 -0.000176633 -0.000354197 16 1 -0.000006170 0.000003950 -0.000036318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386997 RMS 0.000172934 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419773852 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 -1.432341 0.739411 -0.238859 2 6 0 -0.801557 1.508156 0.652560 3 6 0 2.143318 0.655941 -0.428818 4 6 0 2.138193 -0.671524 -0.429225 5 6 0 -0.812731 -1.502417 0.652236 6 6 0 -1.438004 -0.728819 -0.238867 7 1 0 -2.006446 1.192377 -1.053051 8 1 0 -0.823019 2.587493 0.620598 9 1 0 1.557765 1.252798 -1.115831 10 1 0 1.548049 -1.263421 -1.116602 11 1 0 -0.842523 -2.581557 0.620268 12 1 0 -2.015965 -1.177332 -1.052795 13 1 0 -0.224719 -1.116552 1.473440 14 1 0 2.716297 -1.272129 0.258970 15 1 0 2.726040 1.251642 0.259745 16 1 0 -0.216942 1.117761 1.474047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 3.581674 3.250836 0.000000 4 C 3.843916 3.816201 1.327475 0.000000 5 C 2.490736 3.010594 3.816467 3.250831 0.000000 6 C 1.468241 2.490735 3.844412 3.581718 1.335472 7 H 1.094387 2.112009 4.230599 4.587081 3.405125 8 H 2.127286 1.080024 3.692063 4.526820 4.090046 9 H 3.158066 2.959529 1.082173 2.123992 4.041847 10 H 3.696551 4.041314 2.123993 1.082174 2.959593 11 H 3.480634 4.090045 4.527386 3.692470 1.080024 12 H 2.162640 3.405124 4.588015 4.231042 2.112009 13 H 2.799093 2.809925 3.516805 3.066193 1.081215 14 H 4.637383 4.501132 2.125749 1.080992 3.558333 15 H 4.219374 3.558657 1.080992 2.125749 4.501310 16 H 2.134102 1.081214 3.066757 3.517193 2.809924 6 7 8 9 10 6 C 0.000000 7 H 2.162641 0.000000 8 H 3.480634 2.479506 0.000000 9 H 3.697364 3.565275 3.234923 0.000000 10 H 3.157962 4.320811 4.844519 2.516238 0.000000 11 H 2.127286 4.289206 5.169087 4.845379 3.235589 12 H 1.094387 2.369728 4.289204 4.322159 3.565624 13 H 2.134102 3.858609 3.847759 3.936419 3.142068 14 H 4.219152 5.486300 5.249211 3.099602 1.804738 15 H 4.637898 4.911555 3.809270 1.804738 3.099603 16 H 2.799093 3.097437 1.804388 3.142497 3.936583 11 12 13 14 15 11 H 0.000000 12 H 2.479506 0.000000 13 H 1.804390 3.097437 0.000000 14 H 3.809244 4.911621 3.185705 0.000000 15 H 5.249574 5.487193 3.973459 2.523789 0.000000 16 H 3.847758 3.858610 2.234327 3.973899 3.186470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288917 2.1922274 1.6234866 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2736356455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719217367331E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306159 0.000001269 0.000059209 2 6 -0.000104334 -0.000000108 -0.000083495 3 6 0.000389183 -0.000001171 0.000027721 4 6 0.000389241 -0.000001806 0.000027669 5 6 -0.000103664 0.000000959 -0.000083902 6 6 -0.000306934 0.000001017 0.000059864 7 1 -0.000041611 0.000000133 0.000016264 8 1 -0.000009885 0.000000027 -0.000006056 9 1 -0.000037601 -0.000000641 0.000063615 10 1 -0.000037584 0.000000896 0.000063607 11 1 -0.000009927 0.000000053 -0.000006008 12 1 -0.000041880 0.000000173 0.000016482 13 1 0.000007453 -0.000000042 -0.000018557 14 1 0.000103264 -0.000000021 -0.000059033 15 1 0.000103251 -0.000000736 -0.000059025 16 1 0.000007186 -0.000000001 -0.000018355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389241 RMS 0.000109875 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 = 0.0007627295 Magnitude of analytic gradient = 0.0007612367 Magnitude of difference = 0.0000048333 Angle between gradients (degrees)= 0.3457 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692522219 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.14241 # 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 -1.444604 0.739460 -0.236417 2 6 0 -0.805454 1.508159 0.649096 3 6 0 2.158623 0.655875 -0.427654 4 6 0 2.153501 -0.671574 -0.428064 5 6 0 -0.816599 -1.502389 0.648755 6 6 0 -1.450303 -0.728776 -0.236394 7 1 0 -2.026555 1.192444 -1.045077 8 1 0 -0.827455 2.587513 0.617579 9 1 0 1.541566 1.252707 -1.088071 10 1 0 1.531857 -1.263219 -1.088848 11 1 0 -0.846984 -2.581540 0.617276 12 1 0 -2.036223 -1.177252 -1.044703 13 1 0 -0.220589 -1.116578 1.464305 14 1 0 2.763237 -1.272340 0.233509 15 1 0 2.772975 1.251508 0.234289 16 1 0 -0.212956 1.117763 1.465021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335494 0.000000 3 C 3.609266 3.266730 0.000000 4 C 3.869638 3.829742 1.327459 0.000000 5 C 2.490744 3.010569 3.829974 3.266693 0.000000 6 C 1.468246 2.490743 3.870165 3.609350 1.335495 7 H 1.094438 2.112105 4.264367 4.618239 3.405171 8 H 2.127318 1.080037 3.706804 4.538845 4.090035 9 H 3.147372 2.931128 1.083106 2.124366 4.020953 10 H 3.687368 4.020449 2.124367 1.083106 2.931162 11 H 3.480657 4.090034 4.539427 3.707238 1.080037 12 H 2.162666 3.405170 4.619289 4.264943 2.112107 13 H 2.799204 2.809961 3.518771 3.068451 1.081296 14 H 4.687653 4.543065 2.126195 1.081839 3.611174 15 H 4.274544 3.611521 1.081839 2.126195 4.543211 16 H 2.134235 1.081293 3.069193 3.519320 2.809959 6 7 8 9 10 6 C 0.000000 7 H 2.162665 0.000000 8 H 3.480657 2.479613 0.000000 9 H 3.688212 3.568889 3.209862 0.000000 10 H 3.147314 4.323713 4.827668 2.515945 0.000000 11 H 2.127318 4.289261 5.169089 4.828543 3.210562 12 H 1.094439 2.369716 4.289260 4.325177 3.569388 13 H 2.134236 3.858769 3.847794 3.902990 3.100187 14 H 4.274364 5.536429 5.285740 3.100793 1.806933 15 H 4.688192 4.967469 3.859393 1.806933 3.100793 16 H 2.799204 3.097630 1.804420 3.100780 3.903293 11 12 13 14 15 11 H 0.000000 12 H 2.479614 0.000000 13 H 1.804423 3.097633 0.000000 14 H 3.859401 4.967664 3.231461 0.000000 15 H 5.286117 5.537425 4.010261 2.523867 0.000000 16 H 3.847792 3.858770 2.234355 4.010853 3.232394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403800 2.1662094 1.6073639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1251120049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000408 -0.000002 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718469055808E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=9.27D-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 -0.000273861 0.000025773 0.000078257 2 6 -0.000103972 -0.000028483 -0.000110228 3 6 0.000359520 0.000283800 0.000038617 4 6 0.000357439 -0.000286538 0.000038413 5 6 -0.000103177 0.000029819 -0.000110964 6 6 -0.000274790 -0.000024319 0.000079413 7 1 -0.000026426 -0.000004744 0.000035036 8 1 -0.000008355 -0.000001856 -0.000006431 9 1 0.000246225 -0.000191490 0.000374604 10 1 0.000247670 0.000189289 0.000374647 11 1 -0.000008363 0.000001976 -0.000006319 12 1 -0.000026334 0.000005149 0.000035834 13 1 -0.000006623 -0.000004252 -0.000038317 14 1 -0.000185492 0.000194906 -0.000372491 15 1 -0.000186963 -0.000193172 -0.000372554 16 1 -0.000006497 0.000004140 -0.000037517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374647 RMS 0.000179059 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 = 0.000000883 at pt 24 Maximum DWI gradient std dev = 0.461874180 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 -1.444165 0.739459 -0.236575 2 6 0 -0.805409 1.508157 0.649172 3 6 0 2.158169 0.655877 -0.427582 4 6 0 2.153047 -0.671573 -0.427992 5 6 0 -0.816555 -1.502387 0.648831 6 6 0 -1.449862 -0.728778 -0.236553 7 1 0 -2.025738 1.192444 -1.045454 8 1 0 -0.827381 2.587511 0.617640 9 1 0 1.540175 1.252689 -1.085777 10 1 0 1.530466 -1.263192 -1.086553 11 1 0 -0.846909 -2.581539 0.617336 12 1 0 -2.035400 -1.177258 -1.045083 13 1 0 -0.220955 -1.116575 1.464627 14 1 0 2.763729 -1.272330 0.231336 15 1 0 2.773467 1.251495 0.232116 16 1 0 -0.213317 1.117762 1.465340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 3.608362 3.266278 0.000000 4 C 3.868796 3.829356 1.327460 0.000000 5 C 2.490724 3.010564 3.829589 3.266242 0.000000 6 C 1.468248 2.490724 3.869322 3.608445 1.335460 7 H 1.094399 2.112021 4.263185 4.617149 3.405119 8 H 2.127299 1.080038 3.706374 4.538494 4.090031 9 H 3.144969 2.928664 1.082276 2.123930 4.019139 10 H 3.685309 4.018635 2.123931 1.082277 2.928700 11 H 3.480647 4.090030 4.539076 3.706806 1.080038 12 H 2.162648 3.405118 4.618194 4.263755 2.112021 13 H 2.799141 2.809941 3.518846 3.068537 1.081255 14 H 4.687495 4.543615 2.125761 1.080997 3.611878 15 H 4.274374 3.612224 1.080997 2.125760 4.543763 16 H 2.134154 1.081254 3.069273 3.519390 2.809940 6 7 8 9 10 6 C 0.000000 7 H 2.162648 0.000000 8 H 3.480647 2.479547 0.000000 9 H 3.686151 3.566649 3.207601 0.000000 10 H 3.144909 4.321854 4.826140 2.515899 0.000000 11 H 2.127299 4.289225 5.169086 4.827013 3.208300 12 H 1.094399 2.369722 4.289224 4.323312 3.567142 13 H 2.134153 3.858668 3.847777 3.901224 3.097983 14 H 4.274192 5.535729 5.286178 3.099611 1.804953 15 H 4.688032 4.966693 3.860010 1.804953 3.099612 16 H 2.799141 3.097504 1.804392 3.098570 3.901523 11 12 13 14 15 11 H 0.000000 12 H 2.479547 0.000000 13 H 1.804394 3.097505 0.000000 14 H 3.860017 4.966883 3.233204 0.000000 15 H 5.286555 5.536721 4.011659 2.523844 0.000000 16 H 3.847775 3.858669 2.234350 4.012245 3.234131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405621 2.1670897 1.6078229 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1376907913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718451585288E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-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 -0.000290285 0.000001250 0.000056667 2 6 -0.000091832 0.000000082 -0.000086630 3 6 0.000361955 -0.000000869 0.000033321 4 6 0.000362037 -0.000001897 0.000033232 5 6 -0.000091073 0.000000672 -0.000087121 6 6 -0.000291268 0.000000913 0.000057497 7 1 -0.000039878 0.000000118 0.000016015 8 1 -0.000008708 0.000000044 -0.000006428 9 1 -0.000037670 -0.000000798 0.000068687 10 1 -0.000037647 0.000001050 0.000068671 11 1 -0.000008768 0.000000027 -0.000006365 12 1 -0.000040213 0.000000176 0.000016290 13 1 0.000008048 -0.000000098 -0.000018746 14 1 0.000098797 0.000000140 -0.000063306 15 1 0.000098778 -0.000000859 -0.000063291 16 1 0.000007726 0.000000050 -0.000018494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362037 RMS 0.000103715 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 = 0.0007207656 Magnitude of analytic gradient = 0.0007185615 Magnitude of difference = 0.0000063739 Angle between gradients (degrees)= 0.4762 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765254776 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.40360 # 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 -1.456276 0.739507 -0.234126 2 6 0 -0.809077 1.508169 0.645539 3 6 0 2.173106 0.655813 -0.426251 4 6 0 2.167989 -0.671622 -0.426666 5 6 0 -0.820189 -1.502369 0.645176 6 6 0 -1.462021 -0.728736 -0.234065 7 1 0 -2.045711 1.192510 -1.037357 8 1 0 -0.831543 2.587540 0.614411 9 1 0 1.524067 1.252589 -1.055595 10 1 0 1.514369 -1.262984 -1.056381 11 1 0 -0.851106 -2.581533 0.614143 12 1 0 -2.055564 -1.177177 -1.036832 13 1 0 -0.216592 -1.116624 1.455214 14 1 0 2.809861 -1.272541 0.203731 15 1 0 2.819591 1.251369 0.204521 16 1 0 -0.209136 1.117786 1.456066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 3.635428 3.281564 0.000000 4 C 3.894054 3.842400 1.327445 0.000000 5 C 2.490740 3.010558 3.842592 3.281491 0.000000 6 C 1.468254 2.490740 3.894620 3.635564 1.335485 7 H 1.094452 2.112118 4.296500 4.647924 3.405171 8 H 2.127330 1.080053 3.720546 4.550073 4.090040 9 H 3.133770 2.898748 1.083267 2.124330 3.997243 10 H 3.675705 3.996777 2.124330 1.083267 2.898752 11 H 3.480675 4.090038 4.550680 3.721018 1.080053 12 H 2.162675 3.405171 4.649120 4.297242 2.112121 13 H 2.799269 2.810009 3.520242 3.070134 1.081336 14 H 4.737086 4.585222 2.126237 1.081899 3.664008 15 H 4.328678 3.664379 1.081898 2.126236 4.585329 16 H 2.134292 1.081333 3.071094 3.520992 2.810006 6 7 8 9 10 6 C 0.000000 7 H 2.162674 0.000000 8 H 3.480675 2.479647 0.000000 9 H 3.676586 3.570330 3.181181 0.000000 10 H 3.133772 4.324810 4.808470 2.515592 0.000000 11 H 2.127330 4.289281 5.169109 4.809362 3.181933 12 H 1.094453 2.369708 4.289280 4.326417 3.571018 13 H 2.134294 3.858845 3.847849 3.866164 3.053810 14 H 4.328553 5.585101 5.322472 3.100879 1.807284 15 H 4.737655 5.021642 3.909493 1.807284 3.100879 16 H 2.799269 3.097700 1.804425 3.054604 3.866643 11 12 13 14 15 11 H 0.000000 12 H 2.479648 0.000000 13 H 1.804429 3.097705 0.000000 14 H 3.909550 5.021998 3.278710 0.000000 15 H 5.322870 5.586227 4.048461 2.523929 0.000000 16 H 3.847846 3.858846 2.234423 4.049241 3.279847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526239 2.1421472 1.5921894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9972170626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 -0.000335 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717729469674E-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=9.24D-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 -0.000258366 0.000026022 0.000076144 2 6 -0.000099192 -0.000028666 -0.000109263 3 6 0.000340593 0.000301740 0.000040439 4 6 0.000338457 -0.000304326 0.000040190 5 6 -0.000098332 0.000030096 -0.000110165 6 6 -0.000259480 -0.000024847 0.000077604 7 1 -0.000024158 -0.000004715 0.000034385 8 1 -0.000007791 -0.000001815 -0.000006487 9 1 0.000282866 -0.000203262 0.000380715 10 1 0.000284372 0.000200725 0.000380715 11 1 -0.000007810 0.000001944 -0.000006342 12 1 -0.000024030 0.000005166 0.000035397 13 1 -0.000007186 -0.000004193 -0.000037522 14 1 -0.000225695 0.000207717 -0.000379628 15 1 -0.000227238 -0.000205624 -0.000379664 16 1 -0.000007008 0.000004037 -0.000036518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380715 RMS 0.000184015 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 = 0.000000960 at pt 26 Maximum DWI gradient std dev = 0.511390529 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 -1.455777 0.739506 -0.234312 2 6 0 -0.809035 1.508167 0.645637 3 6 0 2.172599 0.655815 -0.426175 4 6 0 2.167482 -0.671621 -0.426590 5 6 0 -0.820148 -1.502367 0.645275 6 6 0 -1.461520 -0.728739 -0.234252 7 1 0 -2.044777 1.192509 -1.037808 8 1 0 -0.831469 2.587538 0.614491 9 1 0 1.522654 1.252571 -1.053083 10 1 0 1.512957 -1.262957 -1.053869 11 1 0 -0.851031 -2.581532 0.614222 12 1 0 -2.054622 -1.177183 -1.037288 13 1 0 -0.217025 -1.116622 1.455611 14 1 0 2.810275 -1.272529 0.201336 15 1 0 2.820005 1.251356 0.202126 16 1 0 -0.209560 1.117786 1.456459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 3.634409 3.281071 0.000000 4 C 3.893103 3.841979 1.327446 0.000000 5 C 2.490721 3.010554 3.842173 3.281001 0.000000 6 C 1.468256 2.490720 3.893667 3.634544 1.335449 7 H 1.094413 2.112034 4.295160 4.646686 3.405120 8 H 2.127311 1.080054 3.720077 4.549690 4.090037 9 H 3.131242 2.896162 1.082386 2.123867 3.995350 10 H 3.673542 3.994884 2.123868 1.082386 2.896167 11 H 3.480664 4.090036 4.550295 3.720547 1.080054 12 H 2.162657 3.405118 4.647875 4.295894 2.112034 13 H 2.799206 2.809991 3.520363 3.070273 1.081296 14 H 4.736800 4.585748 2.125773 1.081002 3.664680 15 H 4.328369 3.665049 1.081002 2.125773 4.585857 16 H 2.134211 1.081295 3.071223 3.521105 2.809989 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480664 2.479580 0.000000 9 H 3.674421 3.567970 3.178811 0.000000 10 H 3.131241 4.322851 4.806878 2.515547 0.000000 11 H 2.127310 4.289245 5.169108 4.807769 3.179561 12 H 1.094413 2.369713 4.289243 4.324450 3.568648 13 H 2.134211 3.858744 3.847834 3.864337 3.051514 14 H 4.328242 5.584212 5.322887 3.099623 1.805178 15 H 4.737367 5.020657 3.910076 1.805178 3.099624 16 H 2.799207 3.097575 1.804398 3.052300 3.864809 11 12 13 14 15 11 H 0.000000 12 H 2.479579 0.000000 13 H 1.804401 3.097576 0.000000 14 H 3.910131 5.021006 3.280557 0.000000 15 H 5.323285 5.585332 4.049949 2.523904 0.000000 16 H 3.847831 3.858744 2.234420 4.050721 3.281685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527779 2.1431072 1.5926987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0107679135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709928479E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275444 0.000001234 0.000054315 2 6 -0.000086878 0.000000259 -0.000084730 3 6 0.000343201 -0.000000563 0.000033752 4 6 0.000343329 -0.000002057 0.000033590 5 6 -0.000086009 0.000000457 -0.000085315 6 6 -0.000276677 0.000000812 0.000055361 7 1 -0.000037733 0.000000103 0.000015404 8 1 -0.000008141 0.000000059 -0.000006404 9 1 -0.000034349 -0.000000963 0.000071054 10 1 -0.000034317 0.000001189 0.000071026 11 1 -0.000008223 0.000000007 -0.000006322 12 1 -0.000038145 0.000000175 0.000015749 13 1 0.000007524 -0.000000147 -0.000018142 14 1 0.000092377 0.000000342 -0.000065766 15 1 0.000092350 -0.000001011 -0.000065739 16 1 0.000007135 0.000000103 -0.000017831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343329 RMS 0.000098771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006871951 Magnitude of analytic gradient = 0.0006843030 Magnitude of difference = 0.0000079309 Angle between gradients (degrees)= 0.6170 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001141 at pt 92 Maximum DWI gradient std dev = 0.821733720 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.66478 # 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 -1.467831 0.739555 -0.231841 2 6 0 -0.812793 1.508187 0.642013 3 6 0 2.187573 0.655750 -0.424869 4 6 0 2.182462 -0.671671 -0.425294 5 6 0 -0.823864 -1.502356 0.641622 6 6 0 -1.473636 -0.728698 -0.231729 7 1 0 -2.064499 1.192574 -1.029723 8 1 0 -0.835662 2.587575 0.611216 9 1 0 1.508044 1.252468 -1.021432 10 1 0 1.498363 -1.262757 -1.022238 11 1 0 -0.855274 -2.581535 0.610997 12 1 0 -2.074592 -1.177104 -1.029001 13 1 0 -0.212944 -1.116690 1.446239 14 1 0 2.855008 -1.272734 0.172149 15 1 0 2.864724 1.251235 0.172957 16 1 0 -0.205711 1.117831 1.447268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 3.661456 3.296525 0.000000 4 C 3.918370 3.855188 1.327431 0.000000 5 C 2.490742 3.010563 3.855331 3.296414 0.000000 6 C 1.468264 2.490741 3.918986 3.661663 1.335475 7 H 1.094465 2.112126 4.328295 4.677330 3.405174 8 H 2.127337 1.080070 3.734350 4.561372 4.090061 9 H 3.121277 2.866832 1.083383 2.124272 3.973990 10 H 3.665008 3.973576 2.124272 1.083383 2.866805 11 H 3.480695 4.090060 4.562012 3.734879 1.080070 12 H 2.162684 3.405174 4.678715 4.329253 2.112129 13 H 2.799347 2.810085 3.522083 3.072238 1.081374 14 H 4.785338 4.626776 2.126254 1.081912 3.715808 15 H 4.381405 3.716203 1.081912 2.126253 4.626833 16 H 2.134350 1.081370 3.073471 3.523092 2.810082 6 7 8 9 10 6 C 0.000000 7 H 2.162683 0.000000 8 H 3.480695 2.479667 0.000000 9 H 3.665933 3.573054 3.152937 0.000000 10 H 3.121362 4.326972 4.789667 2.515244 0.000000 11 H 2.127337 4.289298 5.169147 4.790582 3.153765 12 H 1.094467 2.369699 4.289297 4.328759 3.573987 13 H 2.134353 3.858930 3.847938 3.829375 3.007205 14 H 4.381353 5.632387 5.358714 3.100903 1.807525 15 H 4.785945 5.074161 3.958628 1.807525 3.100902 16 H 2.799345 3.097766 1.804430 3.008249 3.830082 11 12 13 14 15 11 H 0.000000 12 H 2.479668 0.000000 13 H 1.804435 3.097773 0.000000 14 H 3.958755 5.074728 3.325655 0.000000 15 H 5.359140 5.633682 4.086607 2.523988 0.000000 16 H 3.847933 3.858931 2.234534 4.087632 3.327046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650476 2.1184717 1.5771964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8720782022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717019603251E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-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=9.21D-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 -0.000243500 0.000024945 0.000072692 2 6 -0.000099561 -0.000027366 -0.000102266 3 6 0.000327585 0.000304237 0.000037339 4 6 0.000325570 -0.000306717 0.000037028 5 6 -0.000098636 0.000028955 -0.000103354 6 6 -0.000244827 -0.000024072 0.000074519 7 1 -0.000022099 -0.000004430 0.000032357 8 1 -0.000007712 -0.000001694 -0.000006171 9 1 0.000306245 -0.000204533 0.000365868 10 1 0.000307705 0.000201738 0.000365789 11 1 -0.000007743 0.000001836 -0.000005986 12 1 -0.000021930 0.000004940 0.000033624 13 1 -0.000008006 -0.000003924 -0.000035003 14 1 -0.000251904 0.000209975 -0.000366350 15 1 -0.000253416 -0.000207609 -0.000366323 16 1 -0.000007770 0.000003720 -0.000033763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366350 RMS 0.000182813 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 = 0.000000953 at pt 26 Maximum DWI gradient std dev = 0.552769004 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 -1.467295 0.739553 -0.232048 2 6 0 -0.812749 1.508185 0.642123 3 6 0 2.187028 0.655753 -0.424785 4 6 0 2.181918 -0.671669 -0.425209 5 6 0 -0.823822 -1.502355 0.641733 6 6 0 -1.473097 -0.728701 -0.231938 7 1 0 -2.063497 1.192573 -1.030227 8 1 0 -0.835585 2.587575 0.611304 9 1 0 1.506617 1.252453 -1.018742 10 1 0 1.496935 -1.262734 -1.019548 11 1 0 -0.855194 -2.581535 0.611083 12 1 0 -2.073578 -1.177110 -1.029513 13 1 0 -0.213411 -1.116689 1.446686 14 1 0 2.855369 -1.272721 0.169583 15 1 0 2.865084 1.251221 0.170391 16 1 0 -0.206167 1.117833 1.447708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 3.660362 3.295997 0.000000 4 C 3.917348 3.854737 1.327432 0.000000 5 C 2.490723 3.010560 3.854881 3.295888 0.000000 6 C 1.468265 2.490723 3.917961 3.660566 1.335440 7 H 1.094428 2.112045 4.326858 4.676002 3.405125 8 H 2.127319 1.080071 3.733846 4.560960 4.090060 9 H 3.118670 2.864146 1.082495 2.123807 3.972038 10 H 3.662782 3.971623 2.123808 1.082496 2.864121 11 H 3.480685 4.090058 4.561598 3.734373 1.080071 12 H 2.162666 3.405123 4.677376 4.327805 2.112045 13 H 2.799287 2.810070 3.522224 3.072399 1.081336 14 H 4.784974 4.627291 2.125785 1.081007 3.716463 15 H 4.381013 3.716856 1.081007 2.125785 4.627350 16 H 2.134273 1.081334 3.073619 3.523221 2.810067 6 7 8 9 10 6 C 0.000000 7 H 2.162667 0.000000 8 H 3.480684 2.479601 0.000000 9 H 3.663703 3.570634 3.150478 0.000000 10 H 3.118752 4.324965 4.788028 2.515205 0.000000 11 H 2.127319 4.289264 5.169147 4.788940 3.151303 12 H 1.094428 2.369704 4.289261 4.326740 3.571553 13 H 2.134273 3.858835 3.847926 3.827488 3.004817 14 H 4.380958 5.631381 5.359118 3.099637 1.805401 15 H 4.785580 5.073050 3.959192 1.805401 3.099638 16 H 2.799287 3.097648 1.804406 3.005849 3.828187 11 12 13 14 15 11 H 0.000000 12 H 2.479601 0.000000 13 H 1.804409 3.097649 0.000000 14 H 3.959318 5.073607 3.327574 0.000000 15 H 5.359543 5.632667 4.088161 2.523961 0.000000 16 H 3.847922 3.858835 2.234534 4.089175 3.328952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651783 2.1194795 1.5777372 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8861008839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999898686E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260320 0.000001204 0.000051748 2 6 -0.000087992 0.000000403 -0.000077922 3 6 0.000330224 -0.000000263 0.000029495 4 6 0.000330429 -0.000002258 0.000029209 5 6 -0.000086989 0.000000324 -0.000078611 6 6 -0.000261849 0.000000724 0.000053061 7 1 -0.000035082 0.000000091 0.000014375 8 1 -0.000008062 0.000000071 -0.000005993 9 1 -0.000028236 -0.000001109 0.000070085 10 1 -0.000028189 0.000001287 0.000070035 11 1 -0.000008169 -0.000000005 -0.000005886 12 1 -0.000035588 0.000000167 0.000014805 13 1 0.000006039 -0.000000179 -0.000016747 14 1 0.000084127 0.000000561 -0.000065668 15 1 0.000084086 -0.000001165 -0.000065622 16 1 0.000005569 0.000000147 -0.000016364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330429 RMS 0.000094347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569809 Magnitude of analytic gradient = 0.0006536576 Magnitude of difference = 0.0000090605 Angle between gradients (degrees)= 0.7370 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855710641 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 9.92589 # 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 -1.479356 0.739603 -0.229557 2 6 0 -0.816894 1.508211 0.638686 3 6 0 2.202394 0.655687 -0.423682 4 6 0 2.197297 -0.671720 -0.424123 5 6 0 -0.827914 -1.502346 0.638261 6 6 0 -1.485240 -0.728660 -0.229377 7 1 0 -2.082813 1.192637 -1.022323 8 1 0 -0.840093 2.587619 0.608151 9 1 0 1.494584 1.252352 -0.986594 10 1 0 1.484929 -1.262556 -0.987435 11 1 0 -0.859772 -2.581541 0.607998 12 1 0 -2.093219 -1.177034 -1.021342 13 1 0 -0.210108 -1.116770 1.437690 14 1 0 2.898335 -1.272915 0.139428 15 1 0 2.908027 1.251102 0.140269 16 1 0 -0.203163 1.117898 1.438948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 3.687820 3.312330 0.000000 4 C 3.943027 3.868722 1.327417 0.000000 5 C 2.490747 3.010578 3.868798 3.312175 0.000000 6 C 1.468275 2.490746 3.943707 3.688122 1.335464 7 H 1.094476 2.112129 4.360011 4.706699 3.405179 8 H 2.127340 1.080088 3.748836 4.573250 4.090094 9 H 3.111323 2.837240 1.083455 2.124201 3.952532 10 H 3.656501 3.952190 2.124201 1.083455 2.837187 11 H 3.480714 4.090092 4.573934 3.749448 1.080088 12 H 2.162694 3.405178 4.708328 4.361254 2.112133 13 H 2.799432 2.810182 3.525121 3.075714 1.081406 14 H 4.832241 4.667638 2.126248 1.081887 3.766485 15 H 4.432554 3.766904 1.081886 2.126246 4.667627 16 H 2.134405 1.081402 3.077294 3.526468 2.810177 6 7 8 9 10 6 C 0.000000 7 H 2.162693 0.000000 8 H 3.480715 2.479671 0.000000 9 H 3.657477 3.578074 3.126798 0.000000 10 H 3.111527 4.331048 4.772365 2.514926 0.000000 11 H 2.127339 4.289311 5.169197 4.773305 3.127738 12 H 1.094479 2.369694 4.289310 4.333064 3.579330 13 H 2.134409 3.859021 3.848053 3.794188 2.962369 14 H 4.432602 5.678067 5.394373 3.100873 1.807662 15 H 4.832898 5.124795 4.006694 1.807662 3.100871 16 H 2.799430 3.097826 1.804434 2.963727 3.795201 11 12 13 14 15 11 H 0.000000 12 H 2.479673 0.000000 13 H 1.804440 3.097834 0.000000 14 H 4.006923 5.125640 3.372282 0.000000 15 H 5.394834 5.679582 4.124669 2.524036 0.000000 16 H 3.848046 3.859022 2.234679 4.126019 3.373992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772660 2.0945135 1.5620737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7435214372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716349377441E-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=1.22D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-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 -0.000228274 0.000022559 0.000067567 2 6 -0.000103070 -0.000024642 -0.000089986 3 6 0.000317472 0.000293596 0.000030145 4 6 0.000315764 -0.000295999 0.000029739 5 6 -0.000102065 0.000026447 -0.000091290 6 6 -0.000229860 -0.000022021 0.000069845 7 1 -0.000020246 -0.000003905 0.000029007 8 1 -0.000007954 -0.000001503 -0.000005529 9 1 0.000315348 -0.000196980 0.000335253 10 1 0.000316653 0.000193992 0.000335053 11 1 -0.000008002 0.000001661 -0.000005295 12 1 -0.000020036 0.000004486 0.000030574 13 1 -0.000008809 -0.000003470 -0.000031009 14 1 -0.000263515 0.000203135 -0.000337356 15 1 -0.000264889 -0.000200568 -0.000337226 16 1 -0.000008515 0.000003211 -0.000029492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337356 RMS 0.000175862 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 = 0.579788737 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 -1.478817 0.739601 -0.229773 2 6 0 -0.816843 1.508211 0.638794 3 6 0 2.201839 0.655689 -0.423585 4 6 0 2.196741 -0.671719 -0.424027 5 6 0 -0.827866 -1.502346 0.638370 6 6 0 -1.484697 -0.728663 -0.229596 7 1 0 -2.081813 1.192636 -1.022844 8 1 0 -0.840009 2.587619 0.608233 9 1 0 1.493180 1.252340 -0.983792 10 1 0 1.483525 -1.262537 -0.984633 11 1 0 -0.859684 -2.581542 0.608077 12 1 0 -2.092202 -1.177040 -1.021873 13 1 0 -0.210569 -1.116771 1.438147 14 1 0 2.898655 -1.272900 0.136765 15 1 0 2.908347 1.251089 0.137605 16 1 0 -0.203608 1.117902 1.439397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 3.686710 3.311780 0.000000 4 C 3.941990 3.868251 1.327418 0.000000 5 C 2.490731 3.010577 3.868330 3.311627 0.000000 6 C 1.468276 2.490730 3.942665 3.687008 1.335432 7 H 1.094444 2.112056 4.358567 4.705362 3.405135 8 H 2.127322 1.080090 3.748312 4.572821 4.090095 9 H 3.108731 2.834512 1.082599 2.123755 3.950564 10 H 3.654290 3.950221 2.123757 1.082600 2.834462 11 H 3.480705 4.090093 4.573502 3.748920 1.080089 12 H 2.162678 3.405133 4.706978 4.359794 2.112056 13 H 2.799380 2.810171 3.525249 3.075859 1.081373 14 H 4.831849 4.668140 2.125794 1.081013 3.767122 15 H 4.432132 3.767538 1.081013 2.125794 4.668132 16 H 2.134337 1.081370 3.077422 3.526580 2.810168 6 7 8 9 10 6 C 0.000000 7 H 2.162679 0.000000 8 H 3.480705 2.479611 0.000000 9 H 3.655261 3.575705 3.124305 0.000000 10 H 3.108929 4.329084 4.770716 2.514895 0.000000 11 H 2.127322 4.289280 5.169199 4.771652 3.125240 12 H 1.094444 2.369698 4.289276 4.331085 3.576943 13 H 2.134337 3.858937 3.848046 3.792260 2.959910 14 H 4.432176 5.677026 5.394766 3.099652 1.805611 15 H 4.832503 5.123647 4.007241 1.805611 3.099653 16 H 2.799380 3.097720 1.804413 2.961251 3.793261 11 12 13 14 15 11 H 0.000000 12 H 2.479610 0.000000 13 H 1.804417 3.097721 0.000000 14 H 4.007466 5.124479 3.374203 0.000000 15 H 5.395226 5.678529 4.126234 2.524008 0.000000 16 H 3.848040 3.858937 2.234684 4.127569 3.375895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773863 2.0955215 1.5626176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7574374555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716331182972E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243878 0.000001142 0.000048583 2 6 -0.000093073 0.000000500 -0.000067035 3 6 0.000319984 -0.000000049 0.000021699 4 6 0.000320306 -0.000002401 0.000021220 5 6 -0.000091900 0.000000278 -0.000067838 6 6 -0.000245770 0.000000656 0.000050225 7 1 -0.000031932 0.000000083 0.000012933 8 1 -0.000008305 0.000000078 -0.000005250 9 1 -0.000020511 -0.000001177 0.000065821 10 1 -0.000020443 0.000001295 0.000065738 11 1 -0.000008443 -0.000000008 -0.000005111 12 1 -0.000032554 0.000000151 0.000013467 13 1 0.000003879 -0.000000188 -0.000014683 14 1 0.000074695 0.000000725 -0.000062816 15 1 0.000074635 -0.000001258 -0.000062740 16 1 0.000003309 0.000000175 -0.000014213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320306 RMS 0.000089962 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 = 0.0006265445 Magnitude of analytic gradient = 0.0006232782 Magnitude of difference = 0.0000093116 Angle between gradients (degrees)= 0.7995 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001176 at pt 96 Maximum DWI gradient std dev = 0.872691336 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 = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.18693 # 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 -1.490905 0.739651 -0.227279 2 6 0 -0.821614 1.508240 0.635709 3 6 0 2.217857 0.655621 -0.422832 4 6 0 2.212779 -0.671773 -0.423304 5 6 0 -0.832570 -1.502336 0.635240 6 6 0 -1.496895 -0.728624 -0.227008 7 1 0 -2.100543 1.192700 -1.015309 8 1 0 -0.845059 2.587666 0.605355 9 1 0 1.484465 1.252245 -0.952090 10 1 0 1.474853 -1.262392 -0.952992 11 1 0 -0.864830 -2.581545 0.605294 12 1 0 -2.111364 -1.176970 -1.013979 13 1 0 -0.208452 -1.116855 1.429833 14 1 0 2.939622 -1.273078 0.106305 15 1 0 2.949277 1.250969 0.107202 16 1 0 -0.201886 1.117982 1.431396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 3.714865 3.329543 0.000000 4 C 3.968353 3.883492 1.327404 0.000000 5 C 2.490752 3.010596 3.883478 3.329340 0.000000 6 C 1.468287 2.490751 3.969114 3.715299 1.335451 7 H 1.094487 2.112127 4.391817 4.736188 3.405185 8 H 2.127335 1.080107 3.764494 4.586115 4.090130 9 H 3.104985 2.811519 1.083484 2.124124 3.933953 10 H 3.651103 3.933717 2.124123 1.083483 2.811450 11 H 3.480732 4.090127 4.586856 3.765226 1.080107 12 H 2.162707 3.405183 4.738142 4.393442 2.112132 13 H 2.799521 2.810289 3.530016 3.081326 1.081433 14 H 4.877697 4.707749 2.126220 1.081829 3.815988 15 H 4.482024 3.816428 1.081828 2.126218 4.707640 16 H 2.134457 1.081427 3.083358 3.531818 2.810283 6 7 8 9 10 6 C 0.000000 7 H 2.162705 0.000000 8 H 3.480732 2.479661 0.000000 9 H 3.652136 3.586060 3.104136 0.000000 10 H 3.105358 4.337605 4.757455 2.514656 0.000000 11 H 2.127335 4.289321 5.169249 4.758422 3.105243 12 H 1.094491 2.369695 4.289318 4.339919 3.587752 13 H 2.134463 3.859115 3.848182 3.761935 2.921052 14 H 4.482211 5.722005 5.429384 3.100797 1.807698 15 H 4.878415 5.173403 4.053627 1.807699 3.100794 16 H 2.799519 3.097878 1.804436 2.922809 3.763368 11 12 13 14 15 11 H 0.000000 12 H 2.479663 0.000000 13 H 1.804443 3.097887 0.000000 14 H 4.054002 5.174624 3.418553 0.000000 15 H 5.429887 5.723811 4.162594 2.524066 0.000000 16 H 3.848174 3.859115 2.234846 4.164386 3.420672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889156 2.0697965 1.5466049 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6066136732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000407 -0.000001 -0.000053 Rot= 1.000000 -0.000001 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715727265493E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.16D-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 -0.000211859 0.000019206 0.000060810 2 6 -0.000107279 -0.000020910 -0.000074260 3 6 0.000306827 0.000271697 0.000020504 4 6 0.000305622 -0.000274032 0.000019962 5 6 -0.000106153 0.000022983 -0.000075827 6 6 -0.000213784 -0.000019051 0.000063662 7 1 -0.000018517 -0.000003215 0.000024699 8 1 -0.000008304 -0.000001272 -0.000004669 9 1 0.000309120 -0.000182017 0.000294026 10 1 0.000310156 0.000178886 0.000293657 11 1 -0.000008373 0.000001450 -0.000004371 12 1 -0.000018272 0.000003883 0.000026633 13 1 -0.000009397 -0.000002911 -0.000026160 14 1 -0.000259809 0.000188372 -0.000297320 15 1 -0.000260930 -0.000185656 -0.000297039 16 1 -0.000009049 0.000002588 -0.000024308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310156 RMS 0.000163730 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 = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587669723 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 -1.490393 0.739649 -0.227492 2 6 0 -0.821552 1.508241 0.635802 3 6 0 2.217317 0.655623 -0.422724 4 6 0 2.212239 -0.671771 -0.423195 5 6 0 -0.832512 -1.502337 0.635336 6 6 0 -1.496378 -0.728626 -0.227224 7 1 0 -2.099606 1.192699 -1.015813 8 1 0 -0.844966 2.587668 0.605420 9 1 0 1.483115 1.252237 -0.949242 10 1 0 1.473502 -1.262379 -0.950144 11 1 0 -0.864732 -2.581548 0.605357 12 1 0 -2.110406 -1.176974 -1.014496 13 1 0 -0.208871 -1.116857 1.430265 14 1 0 2.939920 -1.273064 0.103617 15 1 0 2.949575 1.250957 0.104514 16 1 0 -0.202285 1.117987 1.431817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.713797 3.328988 0.000000 4 C 3.967354 3.883017 1.327404 0.000000 5 C 2.490739 3.010598 3.883006 3.328789 0.000000 6 C 1.468288 2.490738 3.968110 3.714226 1.335424 7 H 1.094460 2.112065 4.390447 4.734918 3.405148 8 H 2.127320 1.080108 3.763968 4.585684 4.090133 9 H 3.102486 2.808807 1.082692 2.123713 3.932009 10 H 3.648975 3.931772 2.123715 1.082693 2.808741 11 H 3.480724 4.090130 4.586421 3.764694 1.080108 12 H 2.162693 3.405144 4.736855 4.392052 2.112065 13 H 2.799477 2.810283 3.530106 3.081427 1.081404 14 H 4.877328 4.708243 2.125800 1.081019 3.816613 15 H 4.481627 3.817049 1.081019 2.125800 4.708139 16 H 2.134401 1.081401 3.083436 3.531888 2.810279 6 7 8 9 10 6 C 0.000000 7 H 2.162694 0.000000 8 H 3.480724 2.479608 0.000000 9 H 3.650001 3.583833 3.101662 0.000000 10 H 3.102852 4.335760 4.755831 2.514635 0.000000 11 H 2.127319 4.289294 5.169254 4.756793 3.102762 12 H 1.094461 2.369698 4.289289 4.338055 3.585503 13 H 2.134401 3.859044 3.848180 3.759984 2.918545 14 H 4.481809 5.721007 5.429771 3.099668 1.805798 15 H 4.878042 5.172306 4.054163 1.805798 3.099669 16 H 2.799477 3.097789 1.804419 2.920280 3.761402 11 12 13 14 15 11 H 0.000000 12 H 2.479608 0.000000 13 H 1.804424 3.097791 0.000000 14 H 4.054535 5.173509 3.420422 0.000000 15 H 5.430274 5.722799 4.164126 2.524039 0.000000 16 H 3.848173 3.859044 2.234855 4.165897 3.422519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890384 2.0707599 1.5471249 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6198904888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715711767646E-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 -0.000225483 0.000001048 0.000044559 2 6 -0.000099414 0.000000532 -0.000053710 3 6 0.000309194 0.000000068 0.000012219 4 6 0.000309681 -0.000002457 0.000011467 5 6 -0.000098004 0.000000318 -0.000054658 6 6 -0.000227847 0.000000607 0.000046630 7 1 -0.000028392 0.000000078 0.000011171 8 1 -0.000008655 0.000000077 -0.000004298 9 1 -0.000012633 -0.000001170 0.000059202 10 1 -0.000012538 0.000001225 0.000059074 11 1 -0.000008832 -0.000000002 -0.000004118 12 1 -0.000029165 0.000000127 0.000011839 13 1 0.000001456 -0.000000173 -0.000012219 14 1 0.000064983 0.000000813 -0.000057820 15 1 0.000064896 -0.000001273 -0.000057700 16 1 0.000000753 0.000000182 -0.000011639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309681 RMS 0.000085256 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 = 0.0005934541 Magnitude of analytic gradient = 0.0005906690 Magnitude of difference = 0.0000087671 Angle between gradients (degrees)= 0.8045 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 = 0.868776539 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 = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 10.44790 # 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 -1.502460 0.739699 -0.225037 2 6 0 -0.827086 1.508270 0.633193 3 6 0 2.234075 0.655551 -0.422407 4 6 0 2.229030 -0.671830 -0.422929 5 6 0 -0.837956 -1.502319 0.632668 6 6 0 -1.508596 -0.728587 -0.224639 7 1 0 -2.117525 1.192763 -1.008844 8 1 0 -0.850681 2.587715 0.602934 9 1 0 1.477933 1.252150 -0.918649 10 1 0 1.468387 -1.262273 -0.919652 11 1 0 -0.870582 -2.581544 0.603006 12 1 0 -2.128914 -1.176912 -1.007035 13 1 0 -0.208193 -1.116934 1.422868 14 1 0 2.978842 -1.273225 0.073361 15 1 0 2.988435 1.250836 0.074353 16 1 0 -0.202143 1.118076 1.424847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 3.742690 3.348452 0.000000 4 C 3.994446 3.899754 1.327391 0.000000 5 C 2.490757 3.010609 3.899611 3.348194 0.000000 6 C 1.468299 2.490755 3.995314 3.743312 1.335438 7 H 1.094497 2.112123 4.423678 4.765768 3.405191 8 H 2.127325 1.080126 3.781574 4.600179 4.090161 9 H 3.102651 2.790507 1.083484 2.124050 3.918805 10 H 3.649152 3.918728 2.124048 1.083483 2.790437 11 H 3.480744 4.090157 4.600995 3.782479 1.080126 12 H 2.162722 3.405189 4.768164 4.425829 2.112129 13 H 2.799608 2.810394 3.537149 3.089522 1.081452 14 H 4.921684 4.747128 2.126180 1.081756 3.864358 15 H 4.529794 3.864813 1.081754 2.126177 4.746878 16 H 2.134505 1.081445 3.092157 3.539582 2.810386 6 7 8 9 10 6 C 0.000000 7 H 2.162720 0.000000 8 H 3.480745 2.479639 0.000000 9 H 3.650250 3.597079 3.085675 0.000000 10 H 3.103270 4.346713 4.745392 2.514441 0.000000 11 H 2.127324 4.289326 5.169297 4.746385 3.087027 12 H 1.094501 2.369704 4.289323 4.349425 3.599374 13 H 2.134512 3.859206 3.848312 3.733402 2.884345 14 H 4.530180 5.764133 5.463749 3.100699 1.807670 15 H 4.922478 5.219915 4.099446 1.807670 3.100694 16 H 2.799605 3.097922 1.804434 2.886626 3.735425 11 12 13 14 15 11 H 0.000000 12 H 2.479641 0.000000 13 H 1.804444 3.097934 0.000000 14 H 4.100036 5.221657 3.464505 0.000000 15 H 5.464304 5.766335 4.200388 2.524079 0.000000 16 H 3.848301 3.859205 2.235018 4.202797 3.467167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997114 2.0441619 1.5307305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4588563647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000408 -0.000001 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715158290552E-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=1.28D-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=9.13D-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 -0.000193960 0.000015269 0.000052686 2 6 -0.000109894 -0.000016582 -0.000057328 3 6 0.000292897 0.000244439 0.000010532 4 6 0.000292380 -0.000246706 0.000009789 5 6 -0.000108566 0.000018979 -0.000059244 6 6 -0.000196362 -0.000015559 0.000056295 7 1 -0.000016889 -0.000002441 0.000019874 8 1 -0.000008555 -0.000001019 -0.000003733 9 1 0.000292493 -0.000163713 0.000250391 10 1 0.000293162 0.000160429 0.000249804 11 1 -0.000008653 0.000001220 -0.000003354 12 1 -0.000016625 0.000003215 0.000022270 13 1 -0.000009588 -0.000002328 -0.000021091 14 1 -0.000245938 0.000169730 -0.000254279 15 1 -0.000246704 -0.000166859 -0.000253795 16 1 -0.000009198 0.000001927 -0.000018817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293162 RMS 0.000148942 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 = 0.573342401 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 -1.501998 0.739698 -0.225236 2 6 0 -0.827017 1.508272 0.633267 3 6 0 2.233574 0.655554 -0.422292 4 6 0 2.228529 -0.671829 -0.422813 5 6 0 -0.837891 -1.502321 0.632745 6 6 0 -1.508127 -0.728589 -0.224843 7 1 0 -2.116693 1.192761 -1.009304 8 1 0 -0.850584 2.587717 0.602979 9 1 0 1.476681 1.252146 -0.915835 10 1 0 1.467134 -1.262264 -0.916837 11 1 0 -0.870479 -2.581548 0.603047 12 1 0 -2.128056 -1.176916 -1.007511 13 1 0 -0.208554 -1.116939 1.423253 14 1 0 2.979118 -1.273211 0.070721 15 1 0 2.988711 1.250825 0.071713 16 1 0 -0.202478 1.118083 1.425217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 3.741713 3.347917 0.000000 4 C 3.993529 3.899295 1.327392 0.000000 5 C 2.490747 3.010613 3.899157 3.347663 0.000000 6 C 1.468300 2.490745 3.994392 3.742327 1.335415 7 H 1.094477 2.112073 4.422443 4.764622 3.405162 8 H 2.127313 1.080127 3.781067 4.599764 4.090167 9 H 3.100332 2.787891 1.082772 2.123682 3.916941 10 H 3.647179 3.916864 2.123683 1.082773 2.787826 11 H 3.480739 4.090163 4.600575 3.781966 1.080127 12 H 2.162710 3.405157 4.766995 4.424570 2.112073 13 H 2.799575 2.810393 3.537196 3.089572 1.081429 14 H 4.921361 4.747607 2.125801 1.081027 3.864960 15 H 4.529448 3.865411 1.081027 2.125801 4.747363 16 H 2.134461 1.081425 3.092180 3.539604 2.810388 6 7 8 9 10 6 C 0.000000 7 H 2.162711 0.000000 8 H 3.480739 2.479596 0.000000 9 H 3.648268 3.595080 3.083295 0.000000 10 H 3.100943 4.345057 4.743840 2.514428 0.000000 11 H 2.127311 4.289305 5.169304 4.744825 3.084638 12 H 1.094477 2.369705 4.289299 4.347743 3.597346 13 H 2.134462 3.859151 3.848315 3.731475 2.881852 14 H 4.529828 5.763225 5.464127 3.099683 1.805959 15 H 4.922152 5.218919 4.099964 1.805959 3.099685 16 H 2.799574 3.097853 1.804422 2.884107 3.733481 11 12 13 14 15 11 H 0.000000 12 H 2.479595 0.000000 13 H 1.804428 3.097855 0.000000 14 H 4.100550 5.220640 3.466268 0.000000 15 H 5.464681 5.765410 4.201841 2.524055 0.000000 16 H 3.848306 3.859150 2.235031 4.204224 3.468902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998417 2.0450412 1.5312040 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4710715584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145739877E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000205071 0.000000935 0.000039640 2 6 -0.000104412 0.000000515 -0.000039944 3 6 0.000295198 0.000000071 0.000003079 4 6 0.000295912 -0.000002400 0.000001951 5 6 -0.000102657 0.000000418 -0.000041091 6 6 -0.000208069 0.000000566 0.000042291 7 1 -0.000024649 0.000000074 0.000009239 8 1 -0.000008905 0.000000071 -0.000003293 9 1 -0.000005899 -0.000001091 0.000051648 10 1 -0.000005767 0.000001085 0.000051457 11 1 -0.000009131 0.000000009 -0.000003057 12 1 -0.000025629 0.000000101 0.000010087 13 1 -0.000000806 -0.000000140 -0.000009691 14 1 0.000055852 0.000000810 -0.000051768 15 1 0.000055728 -0.000001199 -0.000051588 16 1 -0.000001694 0.000000175 -0.000008960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295912 RMS 0.000079964 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 = 0.0005561009 Magnitude of analytic gradient = 0.0005540071 Magnitude of difference = 0.0000076756 Angle between gradients (degrees)= 0.7623 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854426743 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 = 0.26096 NET REACTION COORDINATE UP TO THIS POINT = 10.70886 # 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 -1.513946 0.739747 -0.222878 2 6 0 -0.833336 1.508301 0.631200 3 6 0 2.251006 0.655478 -0.422426 4 6 0 2.246014 -0.671893 -0.423028 5 6 0 -0.844085 -1.502292 0.630598 6 6 0 -1.520288 -0.728550 -0.222298 7 1 0 -2.133587 1.192825 -1.003077 8 1 0 -0.856975 2.587763 0.600940 9 1 0 1.474758 1.252063 -0.886581 10 1 0 1.465317 -1.262197 -0.887745 11 1 0 -0.877060 -2.581532 0.601205 12 1 0 -2.145781 -1.176864 -1.000584 13 1 0 -0.209367 -1.117000 1.416887 14 1 0 3.016126 -1.273356 0.040885 15 1 0 3.025620 1.250704 0.042031 16 1 0 -0.204046 1.118176 1.419454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 3.771178 3.369065 0.000000 4 C 4.021204 3.917529 1.327381 0.000000 5 C 2.490758 3.010612 3.917195 3.368738 0.000000 6 C 1.468311 2.490756 4.022219 3.772072 1.335425 7 H 1.094507 2.112118 4.455396 4.795261 3.405197 8 H 2.127310 1.080144 3.800072 4.615453 4.090182 9 H 3.104082 2.774278 1.083473 2.123987 3.907088 10 H 3.650457 3.907257 2.123984 1.083470 2.774229 11 H 3.480752 4.090177 4.616368 3.801232 1.080144 12 H 2.162739 3.405194 4.798279 4.458298 2.112125 13 H 2.799690 2.810488 3.546574 3.100372 1.081465 14 H 4.964243 4.785858 2.126139 1.081687 3.911700 15 H 4.575905 3.912162 1.081684 2.126134 4.785395 16 H 2.134549 1.081456 3.103851 3.549913 2.810479 6 7 8 9 10 6 C 0.000000 7 H 2.162737 0.000000 8 H 3.480752 2.479609 0.000000 9 H 3.651630 3.610711 3.071448 0.000000 10 H 3.105065 4.358043 4.736181 2.514277 0.000000 11 H 2.127308 4.289330 5.169334 4.737194 3.073166 12 H 1.094512 2.369721 4.289326 4.361305 3.613867 13 H 2.134557 3.859292 3.848432 3.708733 2.852539 14 H 4.576585 5.804433 5.497527 3.100604 1.807620 15 H 4.965137 5.264315 4.144230 1.807621 3.100596 16 H 2.799686 3.097960 1.804429 2.855540 3.711619 11 12 13 14 15 11 H 0.000000 12 H 2.479611 0.000000 13 H 1.804441 3.097975 0.000000 14 H 4.145140 5.266806 3.510219 0.000000 15 H 5.498147 5.807195 4.238088 2.524077 0.000000 16 H 3.848418 3.859291 2.235184 4.241390 3.513630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094940 2.0177287 1.5145236 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3002452089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714643688347E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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=8.47D-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=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174633 0.000011262 0.000043768 2 6 -0.000109598 -0.000012202 -0.000041273 3 6 0.000274366 0.000217819 0.000002034 4 6 0.000274745 -0.000220020 0.000000995 5 6 -0.000107920 0.000015007 -0.000043687 6 6 -0.000177742 -0.000012091 0.000048433 7 1 -0.000015272 -0.000001678 0.000015041 8 1 -0.000008569 -0.000000770 -0.000002858 9 1 0.000272264 -0.000146111 0.000210906 10 1 0.000272461 0.000142558 0.000210033 11 1 -0.000008712 0.000000994 -0.000002369 12 1 -0.000015016 0.000002590 0.000018054 13 1 -0.000009387 -0.000001804 -0.000016423 14 1 -0.000228848 0.000151448 -0.000214910 15 1 -0.000229154 -0.000148308 -0.000214157 16 1 -0.000008983 0.000001306 -0.000013587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274745 RMS 0.000134102 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 = 0.542541162 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 -1.513541 0.739746 -0.223058 2 6 0 -0.833262 1.508304 0.631256 3 6 0 2.250554 0.655480 -0.422309 4 6 0 2.245560 -0.671892 -0.422911 5 6 0 -0.844016 -1.502295 0.630657 6 6 0 -1.519874 -0.728552 -0.222484 7 1 0 -2.132869 1.192822 -1.003486 8 1 0 -0.856878 2.587766 0.600969 9 1 0 1.473633 1.252059 -0.883854 10 1 0 1.464191 -1.262193 -0.885020 11 1 0 -0.876956 -2.581537 0.601228 12 1 0 -2.145029 -1.176867 -1.001014 13 1 0 -0.209670 -1.117007 1.417223 14 1 0 3.016368 -1.273342 0.038340 15 1 0 3.025862 1.250696 0.039486 16 1 0 -0.204318 1.118185 1.419769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335408 0.000000 3 C 3.770306 3.368564 0.000000 4 C 4.020386 3.917100 1.327381 0.000000 5 C 2.490751 3.010619 3.916771 3.368243 0.000000 6 C 1.468312 2.490750 4.021393 3.771190 1.335407 7 H 1.094492 2.112081 4.454312 4.794254 3.405176 8 H 2.127300 1.080145 3.799600 4.615065 4.090190 9 H 3.101987 2.771820 1.082837 2.123659 3.905345 10 H 3.648676 3.905513 2.123661 1.082838 2.771777 11 H 3.480748 4.090185 4.615975 3.800752 1.080145 12 H 2.162729 3.405170 4.797243 4.457183 2.112081 13 H 2.799666 2.810492 3.546588 3.100384 1.081447 14 H 4.963962 4.786309 2.125800 1.081036 3.912266 15 H 4.575607 3.912722 1.081036 2.125800 4.785855 16 H 2.134517 1.081442 3.103827 3.549895 2.810486 6 7 8 9 10 6 C 0.000000 7 H 2.162731 0.000000 8 H 3.480748 2.479576 0.000000 9 H 3.649838 3.608972 3.069218 0.000000 10 H 3.102961 4.356601 4.734734 2.514270 0.000000 11 H 2.127298 4.289314 5.169342 4.735737 3.070923 12 H 1.094492 2.369722 4.289306 4.359831 3.612091 13 H 2.134518 3.859253 3.848440 3.706878 2.850125 14 H 4.576277 5.803620 5.497886 3.099698 1.806092 15 H 4.964853 5.263425 4.144718 1.806093 3.099699 16 H 2.799665 3.097910 1.804422 2.853091 3.709740 11 12 13 14 15 11 H 0.000000 12 H 2.479574 0.000000 13 H 1.804429 3.097913 0.000000 14 H 4.145622 5.265888 3.511849 0.000000 15 H 5.498504 5.806360 4.239439 2.524056 0.000000 16 H 3.848428 3.859251 2.235200 4.242708 3.515225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096276 2.0185099 1.5149432 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3112539699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714633637087E-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 -0.000183074 0.000000818 0.000033991 2 6 -0.000106438 0.000000487 -0.000027342 3 6 0.000276755 0.000000008 -0.000004249 4 6 0.000277790 -0.000002279 -0.000005890 5 6 -0.000104150 0.000000537 -0.000028792 6 6 -0.000186979 0.000000522 0.000037471 7 1 -0.000020884 0.000000067 0.000007283 8 1 -0.000008913 0.000000065 -0.000002376 9 1 -0.000000939 -0.000000983 0.000044460 10 1 -0.000000757 0.000000922 0.000044183 11 1 -0.000009207 0.000000024 -0.000002061 12 1 -0.000022161 0.000000076 0.000008389 13 1 -0.000002603 -0.000000101 -0.000007384 14 1 0.000047747 0.000000754 -0.000045757 15 1 0.000047572 -0.000001077 -0.000045493 16 1 -0.000003760 0.000000161 -0.000006434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277790 RMS 0.000073964 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 = 0.0005139012 Magnitude of analytic gradient = 0.0005124366 Magnitude of difference = 0.0000064961 Angle between gradients (degrees)= 0.7066 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 = 0.847665292 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.96986 # 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 -1.525255 0.739794 -0.220857 2 6 0 -0.840313 1.508333 0.629744 3 6 0 2.268501 0.655400 -0.422850 4 6 0 2.263592 -0.671963 -0.423584 5 6 0 -0.850882 -1.502254 0.629030 6 6 0 -1.531901 -0.728514 -0.220008 7 1 0 -2.148547 1.192882 -0.998150 8 1 0 -0.863870 2.587811 0.599370 9 1 0 1.474400 1.251973 -0.855751 10 1 0 1.465124 -1.262163 -0.857175 11 1 0 -0.884226 -2.581508 0.599925 12 1 0 -2.161930 -1.176826 -0.994642 13 1 0 -0.211854 -1.117047 1.411872 14 1 0 3.051719 -1.273472 0.008819 15 1 0 3.061054 1.250577 0.010213 16 1 0 -0.207614 1.118285 1.415307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335410 0.000000 3 C 3.800066 3.391190 0.000000 4 C 4.048396 3.936676 1.327372 0.000000 5 C 2.490756 3.010606 3.936047 3.390771 0.000000 6 C 1.468323 2.490754 4.049619 3.801369 1.335412 7 H 1.094516 2.112113 4.486665 4.824390 3.405202 8 H 2.127291 1.080162 3.819802 4.631801 4.090193 9 H 3.108592 2.762302 1.083466 2.123940 3.898368 10 H 3.654463 3.898926 2.123935 1.083461 2.762306 11 H 3.480754 4.090185 4.632853 3.821346 1.080161 12 H 2.162760 3.405199 4.828323 4.490683 2.112122 13 H 2.799765 2.810570 3.558080 3.113652 1.081472 14 H 5.005466 4.824097 2.126104 1.081633 3.958194 15 H 4.620446 3.958651 1.081629 2.126097 4.823303 16 H 2.134588 1.081460 3.118369 3.562775 2.810560 6 7 8 9 10 6 C 0.000000 7 H 2.162757 0.000000 8 H 3.480755 2.479575 0.000000 9 H 3.655727 3.626225 3.060938 0.000000 10 H 3.110132 4.371011 4.729486 2.514154 0.000000 11 H 2.127289 4.289332 5.169359 4.730505 3.063210 12 H 1.094522 2.369748 4.289327 4.375071 3.630661 13 H 2.134599 3.859372 3.848539 3.687522 2.825224 14 H 4.621571 5.842915 5.530832 3.100531 1.807583 15 H 5.006499 5.306605 4.188117 1.807586 3.100519 16 H 2.799760 3.097993 1.804420 2.829266 3.691715 11 12 13 14 15 11 H 0.000000 12 H 2.479577 0.000000 13 H 1.804436 3.098012 0.000000 14 H 4.189514 5.310218 3.555832 0.000000 15 H 5.531534 5.846501 4.275771 2.524067 0.000000 16 H 3.848521 3.859370 2.235338 4.280416 3.560334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182226 1.9907827 1.4981327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1325615895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000001 -0.000219 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714182425900E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=4.95D-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=9.06D-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 -0.000154221 0.000007548 0.000034576 2 6 -0.000106224 -0.000008142 -0.000027269 3 6 0.000251459 0.000196415 -0.000004094 4 6 0.000253050 -0.000198569 -0.000005566 5 6 -0.000103952 0.000011495 -0.000030434 6 6 -0.000158429 -0.000009049 0.000040791 7 1 -0.000013583 -0.000000990 0.000010527 8 1 -0.000008307 -0.000000541 -0.000002129 9 1 0.000254852 -0.000132259 0.000179162 10 1 0.000254416 0.000128168 0.000177890 11 1 -0.000008514 0.000000799 -0.000001481 12 1 -0.000013393 0.000002085 0.000014404 13 1 -0.000008894 -0.000001392 -0.000012537 14 1 -0.000215022 0.000136841 -0.000183027 15 1 -0.000214714 -0.000133178 -0.000181899 16 1 -0.000008525 0.000000769 -0.000008914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254852 RMS 0.000121202 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 = 0.579726828 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 -1.524896 0.739793 -0.221022 2 6 0 -0.840237 1.508337 0.629787 3 6 0 2.268089 0.655401 -0.422736 4 6 0 2.263179 -0.671962 -0.423469 5 6 0 -0.850814 -1.502258 0.629077 6 6 0 -1.531531 -0.728515 -0.220179 7 1 0 -2.147923 1.192880 -0.998514 8 1 0 -0.863776 2.587815 0.599388 9 1 0 1.473400 1.251970 -0.853116 10 1 0 1.464123 -1.262163 -0.854542 11 1 0 -0.884122 -2.581513 0.599935 12 1 0 -2.161260 -1.176828 -0.995036 13 1 0 -0.212116 -1.117055 1.412171 14 1 0 3.051915 -1.273459 0.006365 15 1 0 3.061251 1.250572 0.007760 16 1 0 -0.207833 1.118295 1.415579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335400 0.000000 3 C 3.799282 3.390722 0.000000 4 C 4.047660 3.936273 1.327373 0.000000 5 C 2.490752 3.010614 3.935652 3.390309 0.000000 6 C 1.468324 2.490751 4.048872 3.800572 1.335399 7 H 1.094507 2.112089 4.485706 4.823498 3.405189 8 H 2.127284 1.080163 3.819363 4.631439 4.090202 9 H 3.106709 2.760007 1.082890 2.123644 3.896747 10 H 3.652863 3.897304 2.123646 1.082891 2.760018 11 H 3.480752 4.090195 4.632484 3.820896 1.080162 12 H 2.162751 3.405181 4.827393 4.489682 2.112088 13 H 2.799750 2.810578 3.558076 3.113642 1.081459 14 H 5.005206 4.824510 2.125797 1.081046 3.958714 15 H 4.620171 3.959162 1.081046 2.125797 4.823729 16 H 2.134568 1.081452 3.118310 3.562726 2.810571 6 7 8 9 10 6 C 0.000000 7 H 2.162753 0.000000 8 H 3.480752 2.479550 0.000000 9 H 3.654112 3.624722 3.058862 0.000000 10 H 3.108237 4.369764 4.728146 2.514151 0.000000 11 H 2.127282 4.289321 5.169369 4.729150 3.061117 12 H 1.094507 2.369747 4.289311 4.373780 3.629108 13 H 2.134570 3.859346 3.848551 3.685752 2.822910 14 H 4.621284 5.842168 5.531162 3.099711 1.806204 15 H 5.006234 5.305789 4.188565 1.806206 3.099713 16 H 2.799748 3.097960 1.804417 2.826904 3.689914 11 12 13 14 15 11 H 0.000000 12 H 2.479548 0.000000 13 H 1.804427 3.097964 0.000000 14 H 4.189955 5.309363 3.557338 0.000000 15 H 5.531864 5.845724 4.277027 2.524049 0.000000 16 H 3.848535 3.859343 2.235357 4.281627 3.561791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183522 1.9914806 1.4985076 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1425294432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714174133261E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160136 0.000000703 0.000027835 2 6 -0.000105178 0.000000492 -0.000016639 3 6 0.000254145 -0.000000065 -0.000009209 4 6 0.000255650 -0.000002175 -0.000011578 5 6 -0.000102053 0.000000648 -0.000018574 6 6 -0.000165404 0.000000479 0.000032551 7 1 -0.000017206 0.000000056 0.000005379 8 1 -0.000008640 0.000000060 -0.000001622 9 1 0.000002293 -0.000000900 0.000038339 10 1 0.000002552 0.000000780 0.000037941 11 1 -0.000009033 0.000000036 -0.000001194 12 1 -0.000018928 0.000000054 0.000006875 13 1 -0.000003812 -0.000000063 -0.000005451 14 1 0.000040688 0.000000701 -0.000040431 15 1 0.000040439 -0.000000961 -0.000040049 16 1 -0.000005379 0.000000155 -0.000004173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255650 RMS 0.000067321 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 = 0.0004674461 Magnitude of analytic gradient = 0.0004664142 Magnitude of difference = 0.0000055909 Angle between gradients (degrees)= 0.6743 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.859985460 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 = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 11.23092 # 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 -1.536257 0.739840 -0.219049 2 6 0 -0.847955 1.508372 0.628823 3 6 0 2.286372 0.655313 -0.423612 4 6 0 2.281602 -0.672043 -0.424560 5 6 0 -0.858240 -1.502202 0.627937 6 6 0 -1.543376 -0.728477 -0.217778 7 1 0 -2.162172 1.192931 -0.994242 8 1 0 -0.871256 2.587864 0.598180 9 1 0 1.476231 1.251867 -0.825734 10 1 0 1.467228 -1.262177 -0.827583 11 1 0 -0.892027 -2.581468 0.599188 12 1 0 -2.177404 -1.176797 -0.989152 13 1 0 -0.215435 -1.117072 1.407722 14 1 0 3.085899 -1.273574 -0.023151 15 1 0 3.094971 1.250461 -0.021350 16 1 0 -0.212881 1.118409 1.412510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335398 0.000000 3 C 3.829033 3.414577 0.000000 4 C 4.075746 3.957013 1.327365 0.000000 5 C 2.490752 3.010591 3.955908 3.414018 0.000000 6 C 1.468335 2.490750 4.077281 3.830979 1.335400 7 H 1.094525 2.112110 4.517100 4.852813 3.405208 8 H 2.127271 1.080178 3.840498 4.649032 4.090195 9 H 3.115337 2.753792 1.083470 2.123910 3.892019 10 H 3.660507 3.893215 2.123901 1.083462 2.753897 11 H 3.480752 4.090185 4.650280 3.842641 1.080178 12 H 2.162782 3.405203 4.858165 4.522861 2.112122 13 H 2.799835 2.810644 3.571299 3.128978 1.081475 14 H 5.045448 4.862047 2.126080 1.081602 4.004050 15 H 4.663485 4.004486 1.081594 2.126069 4.860720 16 H 2.134625 1.081459 3.135613 3.578127 2.810631 6 7 8 9 10 6 C 0.000000 7 H 2.162779 0.000000 8 H 3.480754 2.479537 0.000000 9 H 3.661885 3.642779 3.053377 0.000000 10 H 3.117761 4.384960 4.724840 2.514060 0.000000 11 H 2.127267 4.289333 5.169374 4.725834 3.056516 12 H 1.094532 2.369783 4.289326 4.390235 3.649210 13 H 2.134639 3.859447 3.848637 3.669051 2.801607 14 H 4.665319 5.879534 5.563796 3.100488 1.807578 15 H 5.046686 5.346716 4.231243 1.807582 3.100468 16 H 2.799829 3.098022 1.804408 2.807249 3.675319 11 12 13 14 15 11 H 0.000000 12 H 2.479540 0.000000 13 H 1.804428 3.098047 0.000000 14 H 4.233414 5.352092 3.601486 0.000000 15 H 5.564612 5.884399 4.313496 2.524052 0.000000 16 H 3.848614 3.859443 2.235488 4.320261 3.607669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259177 1.9636440 1.4817190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9582537067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000001 -0.000199 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713772580245E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=8.39D-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=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133106 0.000004253 0.000025335 2 6 -0.000100398 -0.000004535 -0.000015515 3 6 0.000225194 0.000181903 -0.000007812 4 6 0.000228608 -0.000184066 -0.000009943 5 6 -0.000097096 0.000008658 -0.000019857 6 6 -0.000139129 -0.000006605 0.000033932 7 1 -0.000011749 -0.000000412 0.000006426 8 1 -0.000007787 -0.000000358 -0.000001571 9 1 0.000243667 -0.000123331 0.000155420 10 1 0.000242266 0.000118186 0.000153540 11 1 -0.000008103 0.000000653 -0.000000692 12 1 -0.000011754 0.000001751 0.000011555 13 1 -0.000008205 -0.000001114 -0.000009594 14 1 -0.000207823 0.000127254 -0.000159034 15 1 -0.000206593 -0.000122578 -0.000157338 16 1 -0.000007993 0.000000340 -0.000004852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243667 RMS 0.000111076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575054822 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 -1.535927 0.739839 -0.219202 2 6 0 -0.847874 1.508376 0.628858 3 6 0 2.285982 0.655315 -0.423499 4 6 0 2.281210 -0.672042 -0.424446 5 6 0 -0.858171 -1.502207 0.627978 6 6 0 -1.543028 -0.728478 -0.217943 7 1 0 -2.161611 1.192929 -0.994575 8 1 0 -0.871163 2.587869 0.598193 9 1 0 1.475323 1.251862 -0.823137 10 1 0 1.466318 -1.262181 -0.824987 11 1 0 -0.891920 -2.581475 0.599190 12 1 0 -2.176775 -1.176798 -0.989532 13 1 0 -0.215676 -1.117082 1.408007 14 1 0 3.086043 -1.273559 -0.025567 15 1 0 3.095117 1.250460 -0.023765 16 1 0 -0.213057 1.118421 1.412751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.828299 3.414121 0.000000 4 C 4.075055 3.956620 1.327366 0.000000 5 C 2.490751 3.010601 3.955528 3.413574 0.000000 6 C 1.468335 2.490749 4.076574 3.830226 1.335391 7 H 1.094520 2.112096 4.516220 4.851992 3.405201 8 H 2.127265 1.080179 3.840077 4.648685 4.090205 9 H 3.113604 2.751605 1.082935 2.123633 3.890479 10 H 3.659035 3.891675 2.123636 1.082934 2.751721 11 H 3.480752 4.090196 4.649921 3.842203 1.080179 12 H 2.162774 3.405191 4.857286 4.521917 2.112096 13 H 2.799826 2.810654 3.571288 3.128960 1.081465 14 H 5.045183 4.862421 2.125794 1.081057 4.004526 15 H 4.663206 4.004948 1.081057 2.125795 4.861114 16 H 2.134614 1.081455 3.135519 3.578047 2.810646 6 7 8 9 10 6 C 0.000000 7 H 2.162778 0.000000 8 H 3.480752 2.479521 0.000000 9 H 3.660390 3.641450 3.051408 0.000000 10 H 3.116008 4.383856 4.723573 2.514060 0.000000 11 H 2.127262 4.289327 5.169385 4.724545 3.054522 12 H 1.094521 2.369780 4.289313 4.389066 3.647807 13 H 2.134617 3.859432 3.848652 3.667340 2.799361 14 H 4.665021 5.878811 5.564098 3.099724 1.806298 15 H 5.046413 5.345930 4.231651 1.806302 3.099727 16 H 2.799825 3.098005 1.804407 2.804929 3.673559 11 12 13 14 15 11 H 0.000000 12 H 2.479517 0.000000 13 H 1.804421 3.098010 0.000000 14 H 4.233812 5.351248 3.602912 0.000000 15 H 5.564913 5.883632 4.314693 2.524036 0.000000 16 H 3.848631 3.859427 2.235509 4.321388 3.609020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260385 1.9642921 1.4820687 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9675559047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713765346682E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000136785 0.000000602 0.000021295 2 6 -0.000101276 0.000000559 -0.000007803 3 6 0.000228488 -0.000000110 -0.000011931 4 6 0.000230732 -0.000002170 -0.000015400 5 6 -0.000096805 0.000000753 -0.000010525 6 6 -0.000144192 0.000000436 0.000027949 7 1 -0.000013624 0.000000038 0.000003524 8 1 -0.000008115 0.000000062 -0.000001054 9 1 0.000004203 -0.000000885 0.000033394 10 1 0.000004582 0.000000687 0.000032811 11 1 -0.000008662 0.000000050 -0.000000449 12 1 -0.000016053 0.000000037 0.000005633 13 1 -0.000004428 -0.000000029 -0.000003952 14 1 0.000034475 0.000000700 -0.000035950 15 1 0.000034107 -0.000000890 -0.000035392 16 1 -0.000006645 0.000000160 -0.000002149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230732 RMS 0.000060244 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 = 0.0004181746 Magnitude of analytic gradient = 0.0004173835 Magnitude of difference = 0.0000051399 Angle between gradients (degrees)= 0.6965 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867216742 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.49204 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 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 -1.232743 0.704246 -0.282994 2 6 0 -0.330225 1.406336 0.509346 3 6 0 1.469761 0.693019 -0.242984 4 6 0 1.464340 -0.703345 -0.243440 5 6 0 -0.341267 -1.404343 0.509328 6 6 0 -1.238106 -0.695158 -0.283107 7 1 0 -1.820606 1.232415 -1.032963 8 1 0 -0.224905 2.478096 0.401848 9 1 0 1.334978 1.236035 -1.171240 10 1 0 1.324660 -1.244782 -1.171840 11 1 0 -0.243927 -2.476816 0.401573 12 1 0 -1.830371 -1.218703 -1.032858 13 1 0 -0.054833 -1.044137 1.493318 14 1 0 2.015913 -1.251883 0.510529 15 1 0 2.025819 1.236812 0.511101 16 1 0 -0.047255 1.043968 1.493590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391140 0.000000 3 C 2.702823 2.077203 0.000000 4 C 3.042554 2.870175 1.396375 0.000000 5 C 2.422530 2.810700 2.871363 2.078046 0.000000 6 C 1.399414 2.422500 3.043221 2.702750 1.391121 7 H 1.089495 2.151791 3.426592 3.893763 3.394054 8 H 2.152043 1.082275 2.544445 3.659442 3.885670 9 H 2.768568 2.371977 1.083832 2.153774 3.550451 10 H 3.336025 3.548726 2.153811 1.083785 2.372150 11 H 3.400815 3.885605 3.660606 2.545470 1.082259 12 H 2.148765 3.394062 3.894799 3.426937 2.151797 13 H 2.756737 2.654968 2.890821 2.332457 1.086292 14 H 3.874259 3.545489 2.156086 1.083327 2.362105 15 H 3.395945 2.362136 1.083308 2.156108 3.546661 16 H 2.162647 1.086332 2.332422 2.890553 2.655079 6 7 8 9 10 6 C 0.000000 7 H 2.148750 0.000000 8 H 3.400777 2.481263 0.000000 9 H 3.337521 3.158615 2.539795 0.000000 10 H 2.767616 4.006057 4.328680 2.480839 0.000000 11 H 2.152088 4.278108 4.954949 4.330351 2.540472 12 H 1.089497 2.451137 4.278110 4.008032 3.158198 13 H 2.162778 3.831806 3.691390 3.772351 3.007711 14 H 3.395356 4.824208 4.352680 3.079246 1.818859 15 H 3.875111 4.144773 2.572641 1.818663 3.079322 16 H 2.756690 3.092532 1.811128 3.008118 3.771610 11 12 13 14 15 11 H 0.000000 12 H 2.481379 0.000000 13 H 1.811142 3.092664 0.000000 14 H 2.572782 4.144520 2.301526 0.000000 15 H 4.353709 4.825305 3.239845 2.488715 0.000000 16 H 3.691491 3.831726 2.088119 3.239445 2.302197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4152631 3.9039588 2.4733704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1617360355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.002146 0.000010 0.000332 Rot= 0.999953 0.000030 0.009665 -0.000005 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111551567623 A.U. after 17 cycles NFock= 16 Conv=0.32D-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=5.61D-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=5.57D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.57D-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 -0.002133006 -0.005714270 -0.002660079 2 6 0.015789388 -0.003702013 -0.003180593 3 6 -0.014027228 0.008204420 0.005652567 4 6 -0.014028625 -0.008127194 0.005687446 5 6 0.015806481 0.003635740 -0.003235583 6 6 -0.002124693 0.005707962 -0.002578944 7 1 -0.000441848 0.000178352 0.000569002 8 1 0.000277258 -0.000204598 -0.000179415 9 1 0.000836862 -0.000322085 -0.000214095 10 1 0.000861112 0.000309034 -0.000221047 11 1 0.000277565 0.000209591 -0.000178997 12 1 -0.000426612 -0.000175197 0.000555651 13 1 -0.001139002 -0.000421605 0.000484245 14 1 0.000797150 0.000326859 -0.000501916 15 1 0.000788805 -0.000334922 -0.000472101 16 1 -0.001113608 0.000429927 0.000473861 ------------------------------------------------------------------- Cartesian Forces: Max 0.015806481 RMS 0.005071023 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 = 0.000019676 at pt 45 Maximum DWI gradient std dev = 0.028281594 at pt 32 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.26126 # 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 -1.235013 0.698081 -0.285823 2 6 0 -0.312967 1.402278 0.505575 3 6 0 1.454310 0.701726 -0.236718 4 6 0 1.448880 -0.711968 -0.237163 5 6 0 -0.323975 -1.400372 0.505525 6 6 0 -1.240369 -0.688981 -0.285887 7 1 0 -1.826981 1.235197 -1.025631 8 1 0 -0.221861 2.475837 0.399637 9 1 0 1.346176 1.232702 -1.175624 10 1 0 1.336085 -1.241574 -1.176262 11 1 0 -0.240836 -2.474530 0.399341 12 1 0 -1.836615 -1.221432 -1.025644 13 1 0 -0.069553 -1.049175 1.501918 14 1 0 2.027860 -1.248602 0.505060 15 1 0 2.037591 1.233364 0.505775 16 1 0 -0.061743 1.049115 1.502114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404411 0.000000 3 C 2.689773 2.040843 0.000000 4 C 3.032142 2.850579 1.413705 0.000000 5 C 2.420687 2.802671 2.851673 2.041691 0.000000 6 C 1.387072 2.420712 3.032783 2.689789 1.404346 7 H 1.089145 2.159802 3.416700 3.891580 3.398483 8 H 2.157950 1.082614 2.522294 3.654996 3.879000 9 H 2.782104 2.368109 1.084054 2.161712 3.542421 10 H 3.341510 3.540890 2.161743 1.084025 2.368422 11 H 3.394597 3.878933 3.656048 2.523272 1.082590 12 H 2.143313 3.398527 3.892445 3.416977 2.159763 13 H 2.758118 2.657361 2.900115 2.333184 1.086677 14 H 3.880903 3.536472 2.164018 1.083554 2.356727 15 H 3.409266 2.356620 1.083583 2.163991 3.537451 16 H 2.167142 1.086705 2.332945 2.899738 2.657432 6 7 8 9 10 6 C 0.000000 7 H 2.143314 0.000000 8 H 3.394610 2.479312 0.000000 9 H 3.342860 3.176701 2.546678 0.000000 10 H 2.781410 4.020208 4.327794 2.474297 0.000000 11 H 2.157959 4.278839 4.950403 4.329283 2.547427 12 H 1.089153 2.456648 4.278862 4.021868 3.176337 13 H 2.167209 3.833459 3.696476 3.792160 3.030756 14 H 3.408826 4.834467 4.352448 3.073477 1.818088 15 H 3.881644 4.156937 2.580723 1.818009 3.073545 16 H 2.758095 3.088720 1.810147 3.030878 3.791422 11 12 13 14 15 11 H 0.000000 12 H 2.479384 0.000000 13 H 1.810152 3.088810 0.000000 14 H 2.580903 4.156676 2.330802 0.000000 15 H 4.353279 4.835364 3.262260 2.481985 0.000000 16 H 3.696520 3.833421 2.098305 3.261911 2.331060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4262703 3.9378159 2.4884610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2388564837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000216 -0.000002 0.000161 Rot= 1.000000 -0.000001 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107296579171 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-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=2.65D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004047192 -0.010428142 -0.005177357 2 6 0.032872109 -0.007960935 -0.007416453 3 6 -0.029475645 0.016348540 0.012083210 4 6 -0.029539097 -0.016165104 0.012078415 5 6 0.032928338 0.007747657 -0.007425426 6 6 -0.003995198 0.010463953 -0.005154002 7 1 -0.001039364 0.000456066 0.001253615 8 1 0.000493677 -0.000407198 -0.000362075 9 1 0.001747956 -0.000642673 -0.000539770 10 1 0.001762294 0.000626483 -0.000540447 11 1 0.000502856 0.000407088 -0.000365472 12 1 -0.001036424 -0.000447575 0.001247151 13 1 -0.002353805 -0.000862477 0.001120028 14 1 0.001766711 0.000639441 -0.000962501 15 1 0.001750928 -0.000655581 -0.000956791 16 1 -0.002338143 0.000880458 0.001117877 ------------------------------------------------------------------- Cartesian Forces: Max 0.032928338 RMS 0.010510337 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 = 0.000013475 at pt 17 Maximum DWI gradient std dev = 0.010494313 at pt 13 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 0.52248 # 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 -1.237122 0.692736 -0.288553 2 6 0 -0.295609 1.398126 0.501551 3 6 0 1.438720 0.710293 -0.230288 4 6 0 1.433253 -0.720436 -0.230736 5 6 0 -0.306587 -1.396336 0.501497 6 6 0 -1.242449 -0.683617 -0.288609 7 1 0 -1.833896 1.238285 -1.017607 8 1 0 -0.218822 2.473490 0.397397 9 1 0 1.356989 1.228811 -1.179414 10 1 0 1.346970 -1.237785 -1.180059 11 1 0 -0.237743 -2.472185 0.397080 12 1 0 -1.843524 -1.224463 -1.017648 13 1 0 -0.084061 -1.054443 1.509457 14 1 0 2.039297 -1.244768 0.499398 15 1 0 2.048938 1.229430 0.500137 16 1 0 -0.076171 1.054498 1.509636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417140 0.000000 3 C 2.676534 2.004145 0.000000 4 C 3.021804 2.830815 1.430740 0.000000 5 C 2.419565 2.794483 2.831871 2.005005 0.000000 6 C 1.376364 2.419610 3.022426 2.676581 1.417065 7 H 1.088706 2.167883 3.407149 3.889732 3.403171 8 H 2.162995 1.083121 2.500060 3.650352 3.872220 9 H 2.794713 2.363343 1.084611 2.169187 3.533319 10 H 3.346525 3.531841 2.169215 1.084578 2.363688 11 H 3.389038 3.872153 3.651341 2.501000 1.083095 12 H 2.138914 3.403231 3.890546 3.407424 2.167837 13 H 2.759534 2.660023 2.908586 2.332825 1.087378 14 H 3.887121 3.526567 2.171497 1.084117 2.350776 15 H 3.421734 2.350608 1.084153 2.171456 3.527484 16 H 2.170751 1.087414 2.332532 2.908203 2.660078 6 7 8 9 10 6 C 0.000000 7 H 2.138914 0.000000 8 H 3.389062 2.477182 0.000000 9 H 3.347835 3.194999 2.553183 0.000000 10 H 2.794079 4.034256 4.325926 2.466617 0.000000 11 H 2.163002 4.279793 4.945711 4.327340 2.553904 12 H 1.088716 2.462767 4.279820 4.035840 3.194653 13 H 2.170810 3.834655 3.701506 3.810499 3.052042 14 H 3.421360 4.844427 4.351431 3.066357 1.816574 15 H 3.887814 4.168935 2.588625 1.816504 3.066425 16 H 2.759516 3.083882 1.808580 3.052101 3.809770 11 12 13 14 15 11 H 0.000000 12 H 2.477256 0.000000 13 H 1.808589 3.083971 0.000000 14 H 2.588809 4.168709 2.359045 0.000000 15 H 4.352181 4.845257 3.283974 2.474217 0.000000 16 H 3.701537 3.834626 2.108955 3.283657 2.359190 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4375119 3.9726889 2.5033666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3254395566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000159 -0.000001 0.000164 Rot= 1.000000 -0.000001 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100377646213 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=5.12D-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=1.09D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=1.85D-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 -0.004997377 -0.012381154 -0.006887998 2 6 0.046224219 -0.011575243 -0.011338689 3 6 -0.041920090 0.022069977 0.017447398 4 6 -0.042024700 -0.021799872 0.017439308 5 6 0.046307156 0.011262815 -0.011344272 6 6 -0.004928171 0.012428609 -0.006873325 7 1 -0.001581531 0.000720761 0.001897220 8 1 0.000731156 -0.000573671 -0.000532934 9 1 0.002304946 -0.000973830 -0.000662935 10 1 0.002319380 0.000951832 -0.000664489 11 1 0.000743877 0.000572036 -0.000537432 12 1 -0.001582574 -0.000707509 0.001892597 13 1 -0.003175947 -0.001223622 0.001421678 14 1 0.002379345 0.000968778 -0.001338700 15 1 0.002360346 -0.000988736 -0.001335171 16 1 -0.003160035 0.001248829 0.001417742 ------------------------------------------------------------------- Cartesian Forces: Max 0.046307156 RMS 0.014732265 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 = 0.000021070 at pt 28 Maximum DWI gradient std dev = 0.006501598 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.78372 # 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 -1.238875 0.688398 -0.291080 2 6 0 -0.278158 1.393696 0.497074 3 6 0 1.422782 0.718413 -0.223608 4 6 0 1.417273 -0.728452 -0.224059 5 6 0 -0.289103 -1.392024 0.497018 6 6 0 -1.244177 -0.679262 -0.291131 7 1 0 -1.841260 1.241710 -1.008825 8 1 0 -0.215314 2.470921 0.394893 9 1 0 1.366862 1.224395 -1.182354 10 1 0 1.356903 -1.233464 -1.183005 11 1 0 -0.234178 -2.469625 0.394556 12 1 0 -1.850899 -1.227826 -1.008883 13 1 0 -0.097839 -1.059815 1.515735 14 1 0 2.049773 -1.240394 0.493666 15 1 0 2.059332 1.224969 0.494417 16 1 0 -0.089883 1.059980 1.515896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428849 0.000000 3 C 2.662681 1.966872 0.000000 4 C 3.011159 2.810344 1.446875 0.000000 5 C 2.418951 2.785742 2.811369 1.967740 0.000000 6 C 1.367671 2.419011 3.011764 2.662750 1.428767 7 H 1.088201 2.175803 3.397701 3.887858 3.407831 8 H 2.166938 1.083883 2.477334 3.644781 3.864999 9 H 2.805624 2.356953 1.085513 2.175887 3.522522 10 H 3.350693 3.521087 2.175914 1.085476 2.357319 11 H 3.384173 3.864931 3.645714 2.478237 1.083854 12 H 2.135821 3.407902 3.888636 3.397981 2.175754 13 H 2.760940 2.662687 2.915424 2.330719 1.088452 14 H 3.892463 3.515352 2.178192 1.085020 2.343788 15 H 3.432649 2.343573 1.085060 2.178142 3.516221 16 H 2.173342 1.088491 2.330386 2.915039 2.662728 6 7 8 9 10 6 C 0.000000 7 H 2.135820 0.000000 8 H 3.384205 2.474891 0.000000 9 H 3.351971 3.212858 2.558283 0.000000 10 H 2.805030 4.047847 4.322510 2.457879 0.000000 11 H 2.166949 4.280911 4.940582 4.323859 2.558971 12 H 1.088210 2.469555 4.280941 4.049378 3.212528 13 H 2.173402 3.835354 3.706236 3.826571 3.070769 14 H 3.432329 4.853705 4.349049 3.057874 1.814205 15 H 3.893117 4.180267 2.595441 1.814132 3.057948 16 H 2.760924 3.078078 1.806415 3.070780 3.825851 11 12 13 14 15 11 H 0.000000 12 H 2.474973 0.000000 13 H 1.806431 3.078171 0.000000 14 H 2.595624 4.180077 2.385261 0.000000 15 H 4.349734 4.854485 3.304046 2.465382 0.000000 16 H 3.706256 3.835328 2.119810 3.303756 2.385324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4501768 4.0099723 2.5187319 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4331870804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000111 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916050082118E-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=8.69D-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= 3 RMS=1.18D-08 Max=9.22D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=8.46D-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 -0.004821213 -0.011816353 -0.007530755 2 6 0.054747474 -0.014423525 -0.014755605 3 6 -0.050458981 0.024628468 0.021331477 4 6 -0.050587358 -0.024301782 0.021324910 5 6 0.054858026 0.014051515 -0.014761509 6 6 -0.004755010 0.011864962 -0.007519732 7 1 -0.001970287 0.000934719 0.002427840 8 1 0.000999934 -0.000722602 -0.000701163 9 1 0.002439227 -0.001263337 -0.000575216 10 1 0.002454932 0.001239556 -0.000576733 11 1 0.001014980 0.000719199 -0.000706123 12 1 -0.001974389 -0.000918254 0.002424210 13 1 -0.003509519 -0.001444990 0.001371139 14 1 0.002538108 0.001261032 -0.001561339 15 1 0.002516646 -0.001281418 -0.001558418 16 1 -0.003492569 0.001472807 0.001367018 ------------------------------------------------------------------- Cartesian Forces: Max 0.054858026 RMS 0.017436746 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 = 0.000018813 at pt 45 Maximum DWI gradient std dev = 0.004529111 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.04495 # 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 -1.240237 0.684986 -0.293383 2 6 0 -0.260668 1.388982 0.492123 3 6 0 1.406512 0.726006 -0.216682 4 6 0 1.400963 -0.735941 -0.217134 5 6 0 -0.271576 -1.387428 0.492065 6 6 0 -1.245521 -0.675836 -0.293432 7 1 0 -1.848941 1.245437 -0.999299 8 1 0 -0.211178 2.468110 0.392054 9 1 0 1.375507 1.219506 -1.184346 10 1 0 1.365607 -1.228661 -1.185002 11 1 0 -0.229985 -2.466830 0.391699 12 1 0 -1.858599 -1.231489 -0.999368 13 1 0 -0.110578 -1.065179 1.520631 14 1 0 2.058977 -1.235530 0.488007 15 1 0 2.068456 1.220032 0.488768 16 1 0 -0.102560 1.065444 1.520777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439509 0.000000 3 C 2.648178 1.929101 0.000000 4 C 3.000131 2.789150 1.461957 0.000000 5 C 2.418706 2.776431 2.790144 1.929970 0.000000 6 C 1.360833 2.418781 3.000722 2.648266 1.439423 7 H 1.087632 2.183474 3.388256 3.885810 3.412364 8 H 2.169866 1.084888 2.454059 3.638138 3.857308 9 H 2.814542 2.348688 1.086682 2.181724 3.509892 10 H 3.353722 3.508499 2.181751 1.086642 2.349069 11 H 3.379925 3.857241 3.639018 2.454923 1.084855 12 H 2.133931 3.412447 3.886559 3.388540 2.183423 13 H 2.762220 2.665194 2.920302 2.326581 1.089822 14 H 3.896635 3.502688 2.184014 1.086183 2.335501 15 H 3.441727 2.335245 1.086227 2.183958 3.503513 16 H 2.174910 1.089864 2.326216 2.919915 2.665220 6 7 8 9 10 6 C 0.000000 7 H 2.133929 0.000000 8 H 3.379963 2.472461 0.000000 9 H 3.354972 3.229858 2.561566 0.000000 10 H 2.813983 4.060660 4.317345 2.448187 0.000000 11 H 2.169879 4.282151 4.934976 4.318634 2.562218 12 H 1.087640 2.476944 4.282182 4.062147 3.229547 13 H 2.174973 3.835479 3.710517 3.839939 3.086470 14 H 3.441454 4.862005 4.345084 3.048129 1.811013 15 H 3.897254 4.190583 2.600727 1.810935 3.048212 16 H 2.762203 3.071323 1.803687 3.086439 3.839227 11 12 13 14 15 11 H 0.000000 12 H 2.472553 0.000000 13 H 1.803711 3.071422 0.000000 14 H 2.600908 4.190430 2.408796 0.000000 15 H 4.345711 4.862742 3.321915 2.455580 0.000000 16 H 3.710527 3.835454 2.130638 3.321646 2.408786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4646290 4.0499822 2.5347177 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5658553087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000064 0.000000 0.000170 Rot= 1.000000 -0.000001 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817294310565E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=2.47D-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=7.55D-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 -0.003928138 -0.010004041 -0.007434081 2 6 0.059446064 -0.016531198 -0.017595587 3 6 -0.055781842 0.024895324 0.023950936 4 6 -0.055921623 -0.024536217 0.023948800 5 6 0.059583662 0.016129420 -0.017604322 6 6 -0.003874567 0.010047684 -0.007425203 7 1 -0.002213309 0.001093726 0.002844719 8 1 0.001278615 -0.000847707 -0.000862847 9 1 0.002265323 -0.001488292 -0.000364130 10 1 0.002282300 0.001465309 -0.000365442 11 1 0.001295183 0.000842400 -0.000867939 12 1 -0.002219720 -0.001075291 0.002841910 13 1 -0.003471652 -0.001544307 0.001107644 14 1 0.002368471 0.001489460 -0.001640375 15 1 0.002345452 -0.001508003 -0.001637795 16 1 -0.003454217 0.001571733 0.001103712 ------------------------------------------------------------------- Cartesian Forces: Max 0.059583662 RMS 0.018978351 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 = 0.000013996 at pt 45 Maximum DWI gradient std dev = 0.003303217 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30617 # 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 -1.241207 0.682363 -0.295464 2 6 0 -0.243193 1.384011 0.486707 3 6 0 1.389960 0.733042 -0.209525 4 6 0 1.384369 -0.742871 -0.209977 5 6 0 -0.254057 -1.382576 0.486646 6 6 0 -1.246477 -0.673201 -0.295510 7 1 0 -1.856834 1.249422 -0.989031 8 1 0 -0.206331 2.465065 0.388831 9 1 0 1.382736 1.214210 -1.185375 10 1 0 1.372894 -1.223440 -1.186035 11 1 0 -0.225079 -2.463806 0.388459 12 1 0 -1.866518 -1.235408 -0.989108 13 1 0 -0.122059 -1.070445 1.524122 14 1 0 2.066712 -1.230248 0.482566 15 1 0 2.076111 1.214689 0.483335 16 1 0 -0.113983 1.070801 1.524255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449184 0.000000 3 C 2.633058 1.890949 0.000000 4 C 2.988687 2.767301 1.475924 0.000000 5 C 2.418705 2.766608 2.768264 1.891811 0.000000 6 C 1.355575 2.418794 2.989266 2.633158 1.449095 7 H 1.087008 2.190834 3.378749 3.883498 3.416713 8 H 2.171924 1.086101 2.430242 3.630392 3.849179 9 H 2.821326 2.338447 1.088052 2.186680 3.495431 10 H 3.355403 3.494081 2.186706 1.088011 2.338837 11 H 3.376188 3.849114 3.631222 2.431063 1.086066 12 H 2.133074 3.416807 3.884223 3.379039 2.190784 13 H 2.763281 2.667445 2.923064 2.320287 1.091424 14 H 3.899454 3.488557 2.188948 1.087540 2.325767 15 H 3.448840 2.325479 1.087586 2.188888 3.489338 16 H 2.175522 1.091468 2.319896 2.922674 2.667454 6 7 8 9 10 6 C 0.000000 7 H 2.133070 0.000000 8 H 3.376232 2.469909 0.000000 9 H 3.356627 3.245706 2.562791 0.000000 10 H 2.820798 4.072469 4.310362 2.437669 0.000000 11 H 2.171942 4.283476 4.928906 4.311592 2.563408 12 H 1.087017 2.484849 4.283508 4.073917 3.245414 13 H 2.175587 3.834992 3.714272 3.850381 3.098911 14 H 3.448612 4.869145 4.339452 3.037305 1.807114 15 H 3.900042 4.199658 2.604210 1.807032 3.037398 16 H 2.763265 3.063665 1.800468 3.098843 3.849677 11 12 13 14 15 11 H 0.000000 12 H 2.470014 0.000000 13 H 1.800500 3.063768 0.000000 14 H 2.604387 4.199541 2.429217 0.000000 15 H 4.340024 4.869845 3.337219 2.444955 0.000000 16 H 3.714273 3.834967 2.141261 3.336970 2.429141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4810493 4.0928188 2.5513912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7251839418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 -0.000001 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712868809222E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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=2.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002716524 -0.007908507 -0.006938435 2 6 0.061388098 -0.017916245 -0.019805820 3 6 -0.058629851 0.023796606 0.025559796 4 6 -0.058774418 -0.023423686 0.025563966 5 6 0.061550880 0.017506087 -0.019819352 6 6 -0.002677281 0.007944318 -0.006930890 7 1 -0.002340744 0.001201596 0.003164975 8 1 0.001541258 -0.000940333 -0.001011502 9 1 0.001908679 -0.001645981 -0.000107412 10 1 0.001926545 0.001625321 -0.000108349 11 1 0.001558716 0.000933213 -0.001016551 12 1 -0.002348789 -0.001182146 0.003162942 13 1 -0.003196975 -0.001555780 0.000749977 14 1 0.002006893 0.001648030 -0.001606099 15 1 0.001983277 -0.001663484 -0.001603774 16 1 -0.003179763 0.001580991 0.000746528 ------------------------------------------------------------------- Cartesian Forces: Max 0.061550880 RMS 0.019695470 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 = 0.000010183 at pt 45 Maximum DWI gradient std dev = 0.002475247 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56740 # 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 -1.241799 0.680373 -0.297334 2 6 0 -0.225782 1.378832 0.480852 3 6 0 1.373182 0.739522 -0.202161 4 6 0 1.367550 -0.749245 -0.202611 5 6 0 -0.236597 -1.377512 0.480787 6 6 0 -1.247059 -0.671202 -0.297378 7 1 0 -1.864864 1.253626 -0.978008 8 1 0 -0.200743 2.461816 0.385193 9 1 0 1.388461 1.208569 -1.185492 10 1 0 1.378679 -1.217863 -1.186154 11 1 0 -0.219432 -2.460583 0.384804 12 1 0 -1.874577 -1.239546 -0.978091 13 1 0 -0.132166 -1.075563 1.526264 14 1 0 2.072896 -1.224625 0.477469 15 1 0 2.082217 1.209019 0.478245 16 1 0 -0.124033 1.075999 1.526385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457981 0.000000 3 C 2.617380 1.852541 0.000000 4 C 2.976824 2.744912 1.488778 0.000000 5 C 2.418842 2.756365 2.745840 1.853386 0.000000 6 C 1.351586 2.418945 2.977394 2.617490 1.457892 7 H 1.086345 2.197849 3.369151 3.880880 3.420851 8 H 2.173288 1.087488 2.405934 3.621597 3.840685 9 H 2.825965 2.326257 1.089576 2.190782 3.479240 10 H 3.355623 3.477935 2.190806 1.089534 2.326649 11 H 3.372856 3.840622 3.622378 2.406709 1.087452 12 H 2.133056 3.420956 3.881586 3.369444 2.197803 13 H 2.764074 2.669401 2.923706 2.311847 1.093206 14 H 3.900838 3.473028 2.193028 1.089040 2.314551 15 H 3.453993 2.314238 1.089087 2.192968 3.473765 16 H 2.175286 1.093252 2.311437 2.923313 2.669393 6 7 8 9 10 6 C 0.000000 7 H 2.133050 0.000000 8 H 3.372905 2.467254 0.000000 9 H 3.356822 3.260246 2.561883 0.000000 10 H 2.825467 4.083155 4.301598 2.426452 0.000000 11 H 2.173310 4.284863 4.922435 4.302769 2.562464 12 H 1.086353 2.493190 4.284897 4.084568 3.259974 13 H 2.175354 3.833894 3.717498 3.857872 3.108072 14 H 3.453805 4.875048 4.332181 3.025611 1.802672 15 H 3.901397 4.207388 2.605775 1.802586 3.025714 16 H 2.764057 3.055164 1.796856 3.107971 3.857177 11 12 13 14 15 11 H 0.000000 12 H 2.467371 0.000000 13 H 1.796894 3.055271 0.000000 14 H 2.605945 4.207305 2.446321 0.000000 15 H 4.332701 4.875715 3.349798 2.433662 0.000000 16 H 3.717489 3.833869 2.151577 3.349566 2.446187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4994750 4.1384395 2.5687528 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9113507745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000027 0.000000 0.000190 Rot= 1.000000 -0.000001 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606568786463E-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=1.59D-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 -0.001434054 -0.005999542 -0.006256491 2 6 0.061265052 -0.018598125 -0.021354190 3 6 -0.059492215 0.021927714 0.026323517 4 6 -0.059638534 -0.021555789 0.026335187 5 6 0.061450365 0.018195501 -0.021374099 6 6 -0.001406927 0.006026721 -0.006249762 7 1 -0.002379831 0.001263728 0.003403614 8 1 0.001766766 -0.000995219 -0.001142507 9 1 0.001465092 -0.001742008 0.000144330 10 1 0.001483309 0.001724356 0.000143893 11 1 0.001784577 0.000986590 -0.001147406 12 1 -0.002388930 -0.001244025 0.003402311 13 1 -0.002788596 -0.001510023 0.000374708 14 1 0.001554744 0.001739657 -0.001488586 15 1 0.001531429 -0.001751574 -0.001486530 16 1 -0.002772248 0.001532038 0.000372010 ------------------------------------------------------------------- Cartesian Forces: Max 0.061450365 RMS 0.019788763 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= -0.0038917935 Current lowest Hessian eigenvalue = 0.0003078887 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007932 at pt 45 Maximum DWI gradient std dev = 0.001966828 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.82863 # 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 -1.242034 0.678869 -0.299014 2 6 0 -0.208475 1.373501 0.474593 3 6 0 1.356236 0.745465 -0.194613 4 6 0 1.350562 -0.755083 -0.195058 5 6 0 -0.219235 -1.372294 0.474521 6 6 0 -1.247288 -0.669692 -0.299056 7 1 0 -1.872992 1.258017 -0.966191 8 1 0 -0.194417 2.458409 0.381106 9 1 0 1.392680 1.202628 -1.184782 10 1 0 1.382960 -1.211978 -1.185445 11 1 0 -0.213045 -2.457208 0.380701 12 1 0 -1.882737 -1.243870 -0.966277 13 1 0 -0.140864 -1.080522 1.527156 14 1 0 2.077534 -1.218728 0.472810 15 1 0 2.086777 1.203086 0.473592 16 1 0 -0.132679 1.081027 1.527269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466023 0.000000 3 C 2.601218 1.813997 0.000000 4 C 2.964553 2.722113 1.500558 0.000000 5 C 2.419037 2.745816 2.723003 1.814813 0.000000 6 C 1.348572 2.419153 2.965115 2.601332 1.465934 7 H 1.085654 2.204498 3.359457 3.877953 3.424777 8 H 2.174127 1.089019 2.381208 3.611849 3.831922 9 H 2.828538 2.312233 1.091220 2.194074 3.461470 10 H 3.354348 3.460216 2.194093 1.091178 2.312621 11 H 3.369838 3.831863 3.612581 2.381931 1.088981 12 H 2.133698 3.424892 3.878641 3.359749 2.204456 13 H 2.764585 2.671085 2.922332 2.301366 1.095132 14 H 3.900784 3.456226 2.196310 1.090643 2.301898 15 H 3.457269 2.301571 1.090691 2.196254 3.456917 16 H 2.174330 1.095178 2.300944 2.921937 2.671059 6 7 8 9 10 6 C 0.000000 7 H 2.133691 0.000000 8 H 3.369892 2.464501 0.000000 9 H 3.355521 3.273449 2.558880 0.000000 10 H 2.828066 4.092697 4.291147 2.414625 0.000000 11 H 2.174153 4.286308 4.915653 4.292260 2.559423 12 H 1.085661 2.501906 4.286343 4.094075 3.273198 13 H 2.174398 3.832207 3.720260 3.862531 3.114085 14 H 3.457117 4.879718 4.323368 3.013238 1.797857 15 H 3.901317 4.213759 2.605425 1.797770 3.013353 16 H 2.764568 3.045876 1.792954 3.113957 3.861845 11 12 13 14 15 11 H 0.000000 12 H 2.464632 0.000000 13 H 1.792995 3.045983 0.000000 14 H 2.605585 4.213710 2.460089 0.000000 15 H 4.323837 4.880354 3.359650 2.421832 0.000000 16 H 3.720240 3.832182 2.161565 3.359435 2.459902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5198433 4.1867230 2.5867570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1235417240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501344396863E-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=1.05D-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=2.09D-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 -0.000216312 -0.004432781 -0.005500520 2 6 0.059450856 -0.018590496 -0.022214434 3 6 -0.058635152 0.019612597 0.026326329 4 6 -0.058781804 -0.019254399 0.026346143 5 6 0.059655260 0.018208261 -0.022241925 6 6 -0.000197803 0.004451642 -0.005494302 7 1 -0.002351111 0.001285210 0.003569382 8 1 0.001939549 -0.001009173 -0.001252833 9 1 0.001002324 -0.001784063 0.000361055 10 1 0.001020344 0.001769618 0.000361271 11 1 0.001957234 0.000999452 -0.001257523 12 1 -0.002360717 -0.001265844 0.003568789 13 1 -0.002319035 -0.001430971 0.000027588 14 1 0.001081338 0.001770310 -0.001313297 15 1 0.001059111 -0.001778764 -0.001311556 16 1 -0.002304082 0.001449400 0.000025833 ------------------------------------------------------------------- Cartesian Forces: Max 0.059655260 RMS 0.019355516 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 = 0.000006792 at pt 67 Maximum DWI gradient std dev = 0.001660181 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.08987 # 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 -1.241933 0.677728 -0.300525 2 6 0 -0.191311 1.368081 0.467958 3 6 0 1.339172 0.750891 -0.186900 4 6 0 1.333456 -0.760406 -0.187338 5 6 0 -0.202008 -1.366982 0.467877 6 6 0 -1.247183 -0.668546 -0.300565 7 1 0 -1.881219 1.262581 -0.953494 8 1 0 -0.187366 2.454900 0.376524 9 1 0 1.395452 1.196403 -1.183350 10 1 0 1.385794 -1.205798 -1.184012 11 1 0 -0.205933 -2.453734 0.376102 12 1 0 -1.890998 -1.248366 -0.953581 13 1 0 -0.148188 -1.085356 1.526921 14 1 0 2.080687 -1.212601 0.468660 15 1 0 2.089855 1.196933 0.469448 16 1 0 -0.139953 1.085919 1.527029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473418 0.000000 3 C 2.584641 1.775427 0.000000 4 C 2.951893 2.699034 1.511309 0.000000 5 C 2.419241 2.735083 2.699881 1.776201 0.000000 6 C 1.346285 2.419368 2.952449 2.584754 1.473332 7 H 1.084946 2.210757 3.349689 3.874739 3.428505 8 H 2.174592 1.090666 2.356143 3.601254 3.823002 9 H 2.829171 2.296543 1.092960 2.196585 3.442292 10 H 3.351592 3.441093 2.196597 1.092919 2.296918 11 H 3.367073 3.822947 3.601937 2.356808 1.090628 12 H 2.134855 3.428630 3.875414 3.349975 2.210724 13 H 2.764833 2.672566 2.919114 2.289005 1.097171 14 H 3.899333 3.438298 2.198842 1.092323 2.287910 15 H 3.458793 2.287578 1.092369 2.198792 3.438938 16 H 2.172771 1.097216 2.288583 2.918717 2.672523 6 7 8 9 10 6 C 0.000000 7 H 2.134847 0.000000 8 H 3.367132 2.461648 0.000000 9 H 3.352740 3.285390 2.553886 0.000000 10 H 2.828724 4.101147 4.279114 2.402221 0.000000 11 H 2.174621 4.287821 4.908670 4.280167 2.554387 12 H 1.084951 2.510966 4.287858 4.102493 3.285160 13 H 2.172838 3.829969 3.722682 3.864560 3.117172 14 H 3.458673 4.883211 4.313133 3.000331 1.792833 15 H 3.899840 4.218827 2.603238 1.792746 3.000458 16 H 2.764816 3.035821 1.788860 3.117023 3.863886 11 12 13 14 15 11 H 0.000000 12 H 2.461791 0.000000 13 H 1.788904 3.035926 0.000000 14 H 2.603384 4.218807 2.470626 0.000000 15 H 4.313552 4.883819 3.366887 2.409551 0.000000 16 H 3.722652 3.829944 2.171291 3.366687 2.470394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5420365 4.2375229 2.6053324 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3604636758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 -0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399781875869E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-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 0.000862242 -0.003213141 -0.004723666 2 6 0.056108511 -0.017891215 -0.022352731 3 6 -0.056164106 0.017007170 0.025593428 4 6 -0.056309774 -0.016674217 0.025621455 5 6 0.056327428 0.017540600 -0.022388489 6 6 0.000875719 0.003224641 -0.004717805 7 1 -0.002269030 0.001269478 0.003665060 8 1 0.002048002 -0.000979890 -0.001340367 9 1 0.000567560 -0.001779100 0.000525988 10 1 0.000584879 0.001767606 0.000526909 11 1 0.002065110 0.000969571 -0.001344810 12 1 -0.002278627 -0.001250935 0.003665153 13 1 -0.001838581 -0.001336709 -0.000264765 14 1 0.000633282 0.001746079 -0.001100639 15 1 0.000612806 -0.001751499 -0.001099263 16 1 -0.001825422 0.001351561 -0.000265459 ------------------------------------------------------------------- Cartesian Forces: Max 0.056327428 RMS 0.018428914 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 = 0.000006506 at pt 29 Maximum DWI gradient std dev = 0.001488456 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.35112 # 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 -1.241513 0.676853 -0.301886 2 6 0 -0.174325 1.362639 0.460971 3 6 0 1.322038 0.755812 -0.179037 4 6 0 1.316276 -0.765227 -0.179465 5 6 0 -0.184951 -1.361645 0.460877 6 6 0 -1.246758 -0.667669 -0.301925 7 1 0 -1.889594 1.267320 -0.939763 8 1 0 -0.179588 2.451353 0.371362 9 1 0 1.396873 1.189871 -1.181303 10 1 0 1.387276 -1.199305 -1.181960 11 1 0 -0.198093 -2.450226 0.370925 12 1 0 -1.899409 -1.253037 -0.939848 13 1 0 -0.154216 -1.090146 1.525679 14 1 0 2.082446 -1.206259 0.465077 15 1 0 2.091542 1.190574 0.465868 16 1 0 -0.145936 1.090759 1.525786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480252 0.000000 3 C 2.567708 1.736937 0.000000 4 C 2.938855 2.675792 1.521050 0.000000 5 C 2.419423 2.724305 2.676589 1.737652 0.000000 6 C 1.344532 2.419561 2.939407 2.567812 1.480170 7 H 1.084226 2.216594 3.339899 3.871292 3.432063 8 H 2.174810 1.092408 2.330811 3.589904 3.814052 9 H 2.828010 2.279380 1.094781 2.198314 3.421864 10 H 3.347392 3.420728 2.198316 1.094742 2.279729 11 H 3.364525 3.814003 3.590535 2.331408 1.092370 12 H 2.136422 3.432196 3.871954 3.340175 2.216572 13 H 2.764868 2.673979 2.914266 2.274958 1.099300 14 H 3.896543 3.419396 2.200642 1.094057 2.272719 15 H 3.458701 2.272395 1.094101 2.200602 3.419980 16 H 2.170712 1.099343 2.274546 2.913869 2.673918 6 7 8 9 10 6 C 0.000000 7 H 2.136412 0.000000 8 H 3.364590 2.458679 0.000000 9 H 3.348514 3.296241 2.547025 0.000000 10 H 2.827585 4.108622 4.265581 2.389196 0.000000 11 H 2.174842 4.289432 4.901614 4.266572 2.547480 12 H 1.084230 2.520376 4.289471 4.109936 3.296029 13 H 2.170777 3.827216 3.724957 3.864209 3.117599 14 H 3.458609 4.885619 4.301593 2.986974 1.787747 15 H 3.897027 4.222692 2.599332 1.787663 2.987114 16 H 2.764852 3.024970 1.784669 3.117437 3.863550 11 12 13 14 15 11 H 0.000000 12 H 2.458833 0.000000 13 H 1.784713 3.025071 0.000000 14 H 2.599458 4.222697 2.478108 0.000000 15 H 4.301961 4.886201 3.371692 2.396850 0.000000 16 H 3.724916 3.827192 2.180921 3.371511 2.477841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5659118 4.2906999 2.6243913 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6206687047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 -0.000203 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304399039982E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-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=2.11D-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 0.001754761 -0.002287869 -0.003945990 2 6 0.051266079 -0.016477785 -0.021721531 3 6 -0.052070359 0.014171722 0.024108323 4 6 -0.052212549 -0.013874991 0.024143806 5 6 0.051493050 0.016169155 -0.021765428 6 6 0.001766399 0.002293365 -0.003940460 7 1 -0.002143221 0.001217584 0.003687665 8 1 0.002082597 -0.000905127 -0.001403344 9 1 0.000193907 -0.001731355 0.000629990 10 1 0.000210093 0.001722322 0.000631622 11 1 0.002098664 0.000894742 -0.001407500 12 1 -0.002152292 -0.001200275 0.003688411 13 1 -0.001382482 -0.001240864 -0.000487073 14 1 0.000242458 0.001671283 -0.000866394 15 1 0.000224268 -0.001674325 -0.000865429 16 1 -0.001371374 0.001252419 -0.000486668 ------------------------------------------------------------------- Cartesian Forces: Max 0.052212549 RMS 0.017002512 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 = 0.000006746 at pt 29 Maximum DWI gradient std dev = 0.001430561 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.61237 # 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 -1.240777 0.676171 -0.303114 2 6 0 -0.157561 1.357265 0.453634 3 6 0 1.304878 0.760213 -0.171027 4 6 0 1.299068 -0.769532 -0.171442 5 6 0 -0.168108 -1.356369 0.453524 6 6 0 -1.246017 -0.666986 -0.303151 7 1 0 -1.898234 1.272260 -0.924727 8 1 0 -0.171050 2.447847 0.365471 9 1 0 1.397058 1.182959 -1.178739 10 1 0 1.387525 -1.192426 -1.179389 11 1 0 -0.189491 -2.446762 0.365017 12 1 0 -1.908085 -1.257908 -0.924808 13 1 0 -0.159064 -1.095045 1.523536 14 1 0 2.082915 -1.199681 0.462114 15 1 0 2.091940 1.183985 0.462908 16 1 0 -0.150743 1.095700 1.523646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486578 0.000000 3 C 2.550464 1.698647 0.000000 4 C 2.925441 2.652499 1.529756 0.000000 5 C 2.419574 2.713654 2.653237 1.699283 0.000000 6 C 1.343167 2.419721 2.925990 2.550553 1.486504 7 H 1.083501 2.221947 3.330192 3.867698 3.435491 8 H 2.174893 1.094224 2.305278 3.577856 3.805236 9 H 2.825194 2.260943 1.096675 2.199199 3.400326 10 H 3.341778 3.399261 2.199187 1.096641 2.261254 11 H 3.362189 3.805193 3.578431 2.305796 1.094188 12 H 2.138332 3.435632 3.868349 3.330450 2.221939 13 H 2.764771 2.675540 2.908032 2.259437 1.101498 14 H 3.892469 3.399672 2.201679 1.095827 2.256486 15 H 3.457118 2.256184 1.095867 2.201653 3.400192 16 H 2.168232 1.101539 2.259049 2.907639 2.675464 6 7 8 9 10 6 C 0.000000 7 H 2.138321 0.000000 8 H 3.362260 2.455562 0.000000 9 H 3.342873 3.306273 2.538403 0.000000 10 H 2.824788 4.115305 4.250569 2.375405 0.000000 11 H 2.174925 4.291196 4.894644 4.251494 2.538804 12 H 1.083503 2.530186 4.291239 4.116586 3.306076 13 H 2.168291 3.823982 3.727378 3.861750 3.115641 14 H 3.457048 4.887060 4.288841 2.973176 1.782737 15 H 3.892930 4.225496 2.593832 1.782658 2.973327 16 H 2.764756 3.013209 1.780473 3.115476 3.861112 11 12 13 14 15 11 H 0.000000 12 H 2.455726 0.000000 13 H 1.780514 3.013302 0.000000 14 H 2.593929 4.225520 2.482747 0.000000 15 H 4.289154 4.887617 3.374304 2.383683 0.000000 16 H 3.727326 3.823957 2.190761 3.374144 2.482456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5913144 4.3461418 2.6438273 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9027122229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000178 0.000001 0.000292 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217823357725E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=2.00D-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 0.002420506 -0.001590398 -0.003167882 2 6 0.044867940 -0.014307927 -0.020259194 3 6 -0.046263778 0.011118979 0.021825113 4 6 -0.046397558 -0.010869054 0.021866073 5 6 0.045093504 0.014050969 -0.020309833 6 6 0.002432951 0.001591594 -0.003162774 7 1 -0.001979051 0.001127129 0.003627558 8 1 0.002033710 -0.000782337 -0.001439777 9 1 -0.000094363 -0.001640946 0.000668335 10 1 -0.000079660 0.001633729 0.000670600 11 1 0.002048218 0.000772431 -0.001443585 12 1 -0.001987063 -0.001111426 0.003628899 13 1 -0.000976111 -0.001153957 -0.000630120 14 1 -0.000068296 0.001547091 -0.000622630 15 1 -0.000083792 -0.001548555 -0.000622105 16 1 -0.000967156 0.001162677 -0.000628678 ------------------------------------------------------------------- Cartesian Forces: Max 0.046397558 RMS 0.015045359 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 = 0.000007279 at pt 19 Maximum DWI gradient std dev = 0.001508192 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.87362 # 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 -1.239710 0.675629 -0.304214 2 6 0 -0.141088 1.352086 0.445924 3 6 0 1.287751 0.764032 -0.162860 4 6 0 1.281889 -0.773262 -0.163258 5 6 0 -0.151547 -1.351282 0.445792 6 6 0 -1.244945 -0.666443 -0.304249 7 1 0 -1.907371 1.277450 -0.907910 8 1 0 -0.161648 2.444499 0.358561 9 1 0 1.396136 1.175522 -1.175747 10 1 0 1.386668 -1.185020 -1.176384 11 1 0 -0.180025 -2.443458 0.358090 12 1 0 -1.917257 -1.263027 -0.907983 13 1 0 -0.162878 -1.100331 1.520569 14 1 0 2.082189 -1.192800 0.459855 15 1 0 2.091148 1.177099 0.460651 16 1 0 -0.154520 1.101022 1.520687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492405 0.000000 3 C 2.532953 1.660724 0.000000 4 C 2.911634 2.629272 1.537306 0.000000 5 C 2.419705 2.703388 2.629940 1.661260 0.000000 6 C 1.342082 2.419860 2.912181 2.533018 1.492342 7 H 1.082778 2.226700 3.320768 3.864105 3.438846 8 H 2.174946 1.096093 2.279606 3.565120 3.796796 9 H 2.820841 2.241439 1.098641 2.199079 3.377787 10 H 3.334750 3.376808 2.199050 1.098613 2.241696 11 H 3.360101 3.796760 3.565634 2.280033 1.096062 12 H 2.140559 3.438991 3.864745 3.320997 2.226709 13 H 2.764676 2.677628 2.900708 2.242677 1.103744 14 H 3.887138 3.379290 2.201840 1.097617 2.239395 15 H 3.454143 2.239132 1.097651 2.201833 3.379735 16 H 2.165378 1.103780 2.242329 2.900325 2.677537 6 7 8 9 10 6 C 0.000000 7 H 2.140546 0.000000 8 H 3.360180 2.452244 0.000000 9 H 3.335813 3.315914 2.528061 0.000000 10 H 2.820448 4.121472 4.233999 2.360561 0.000000 11 H 2.174978 4.293209 4.887991 4.234850 2.528399 12 H 1.082779 2.540496 4.293255 4.122716 3.315727 13 H 2.165431 3.820290 3.730427 3.857480 3.111563 14 H 3.454089 4.887690 4.274928 2.958854 1.777946 15 H 3.887575 4.227432 2.586854 1.777876 2.959017 16 H 2.764662 3.000283 1.776377 3.111405 3.856870 11 12 13 14 15 11 H 0.000000 12 H 2.452415 0.000000 13 H 1.776413 3.000364 0.000000 14 H 2.586912 4.227468 2.484752 0.000000 15 H 4.275182 4.888219 3.375018 2.369916 0.000000 16 H 3.730365 3.820264 2.201369 3.374886 2.484450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6180646 4.4037675 2.6634907 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2050701429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000216 0.000001 0.000339 Rot= 1.000000 -0.000001 -0.000259 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142890788440E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 0.002807425 -0.001057707 -0.002374782 2 6 0.036820919 -0.011326882 -0.017895337 3 6 -0.038603971 0.007855232 0.018680906 4 6 -0.038720649 -0.007662042 0.018723574 5 6 0.037031118 0.011130236 -0.017949386 6 6 0.002822688 0.001056700 -0.002370312 7 1 -0.001777219 0.000990496 0.003465324 8 1 0.001888901 -0.000608832 -0.001446698 9 1 -0.000277282 -0.001501881 0.000639089 10 1 -0.000264332 0.001495764 0.000641787 11 1 0.001901218 0.000599940 -0.001450048 12 1 -0.001783586 -0.000976748 0.003467155 13 1 -0.000638741 -0.001084624 -0.000687897 14 1 -0.000281051 0.001369888 -0.000378922 15 1 -0.000293585 -0.001370640 -0.000378842 16 1 -0.000631854 0.001091101 -0.000685612 ------------------------------------------------------------------- Cartesian Forces: Max 0.038720649 RMS 0.012515610 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 = 0.000007987 at pt 19 Maximum DWI gradient std dev = 0.001812086 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.13486 # 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 -1.238272 0.675188 -0.305171 2 6 0 -0.125041 1.347347 0.437751 3 6 0 1.270766 0.767117 -0.154500 4 6 0 1.264853 -0.776267 -0.154876 5 6 0 -0.135403 -1.346624 0.437592 6 6 0 -1.243499 -0.666003 -0.305203 7 1 0 -1.917479 1.282968 -0.888413 8 1 0 -0.151156 2.441515 0.350023 9 1 0 1.394268 1.167290 -1.172395 10 1 0 1.384870 -1.176823 -1.173017 11 1 0 -0.169467 -2.440523 0.349533 12 1 0 -1.927399 -1.268467 -0.888475 13 1 0 -0.165861 -1.106572 1.516804 14 1 0 2.080349 -1.185489 0.458472 15 1 0 2.089244 1.169781 0.459267 16 1 0 -0.157467 1.107296 1.516936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497670 0.000000 3 C 2.515239 1.623486 0.000000 4 C 2.897403 2.606290 1.543396 0.000000 5 C 2.419864 2.693991 2.606873 1.623897 0.000000 6 C 1.341201 2.420022 2.897943 2.515270 1.497621 7 H 1.082077 2.230626 3.312045 3.860798 3.442215 8 H 2.175089 1.097990 2.253888 3.551637 3.789184 9 H 2.815051 2.221102 1.100683 2.197614 3.354358 10 H 3.326256 3.353482 2.197567 1.100663 2.221289 11 H 3.358368 3.789157 3.552081 2.254207 1.097966 12 H 2.143113 3.442362 3.861423 3.312235 2.230653 13 H 2.764837 2.680995 2.892726 2.224985 1.106006 14 H 3.880530 3.358487 2.200870 1.099406 2.221702 15 H 3.449833 2.221497 1.099432 2.200885 3.358841 16 H 2.162158 1.106036 2.224695 2.892363 2.680894 6 7 8 9 10 6 C 0.000000 7 H 2.143098 0.000000 8 H 3.358453 2.448643 0.000000 9 H 3.327281 3.325913 2.515898 0.000000 10 H 2.814669 4.127600 4.215613 2.344132 0.000000 11 H 2.175119 4.295630 4.882072 4.216378 2.516160 12 H 1.082076 2.551455 4.295682 4.128800 3.325731 13 H 2.162201 3.816168 3.735039 3.851784 3.105613 14 H 3.449787 4.887741 4.259875 2.943808 1.773562 15 H 3.880939 4.228815 2.578494 1.773505 2.943984 16 H 2.764823 2.985667 1.772531 3.105476 3.851214 11 12 13 14 15 11 H 0.000000 12 H 2.448816 0.000000 13 H 1.772557 2.985731 0.000000 14 H 2.578499 4.228853 2.484301 0.000000 15 H 4.260060 4.888239 3.374264 2.355286 0.000000 16 H 3.734969 3.816138 2.213884 3.374171 2.484004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458700 4.4634882 2.6830938 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5253928742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000262 0.000000 0.000404 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826410502228E-02 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=6.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-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 0.002828202 -0.000634700 -0.001534291 2 6 0.027070572 -0.007492233 -0.014570385 3 6 -0.028956418 0.004442354 0.014619369 4 6 -0.029042489 -0.004314276 0.014657542 5 6 0.027245256 0.007362278 -0.014621725 6 6 0.002847469 0.000634167 -0.001530848 7 1 -0.001530586 0.000790887 0.003163959 8 1 0.001628712 -0.000383381 -0.001418602 9 1 -0.000334355 -0.001298323 0.000543569 10 1 -0.000323365 0.001292618 0.000546325 11 1 0.001638025 0.000376017 -0.001421307 12 1 -0.001534622 -0.000779452 0.003166086 13 1 -0.000386149 -0.001040638 -0.000656720 14 1 -0.000379897 0.001128735 -0.000144336 15 1 -0.000389360 -0.001129603 -0.000144658 16 1 -0.000380994 0.001045549 -0.000653978 ------------------------------------------------------------------- Cartesian Forces: Max 0.029042489 RMS 0.009385295 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 = 0.000008670 at pt 19 Maximum DWI gradient std dev = 0.002622559 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 3.39605 # 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 -1.236390 0.674828 -0.305877 2 6 0 -0.109776 1.343652 0.428864 3 6 0 1.254254 0.769102 -0.145857 4 6 0 1.248294 -0.778186 -0.146211 5 6 0 -0.120033 -1.342997 0.428672 6 6 0 -1.241601 -0.665642 -0.305907 7 1 0 -1.929665 1.288865 -0.864338 8 1 0 -0.139111 2.439399 0.338323 9 1 0 1.391787 1.157760 -1.168710 10 1 0 1.382471 -1.167342 -1.169310 11 1 0 -0.157361 -2.438459 0.337815 12 1 0 -1.939610 -1.274275 -0.864382 13 1 0 -0.168369 -1.115202 1.512149 14 1 0 2.077447 -1.177536 0.458419 15 1 0 2.086275 1.161816 0.459209 16 1 0 -0.159938 1.115964 1.512302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502141 0.000000 3 C 2.497559 1.587763 0.000000 4 C 2.882776 2.584040 1.547300 0.000000 5 C 2.420213 2.686668 2.584514 1.588024 0.000000 6 C 1.340480 2.420368 2.883297 2.497548 1.502109 7 H 1.081458 2.233242 3.305103 3.858475 3.445771 8 H 2.175483 1.099873 2.228405 3.537304 3.783522 9 H 2.808028 2.200339 1.102814 2.194079 3.330318 10 H 3.316255 3.329573 2.194017 1.102804 2.200437 11 H 3.357260 3.783505 3.537660 2.228599 1.099857 12 H 2.146031 3.445913 3.859071 3.305239 2.233287 13 H 2.765880 2.687545 2.885038 2.206960 1.108219 14 H 3.872586 3.337845 2.198227 1.101160 2.203902 15 H 3.444216 2.203776 1.101177 2.198262 3.338086 16 H 2.158500 1.108240 2.206750 2.884717 2.687440 6 7 8 9 10 6 C 0.000000 7 H 2.146013 0.000000 8 H 3.357350 2.444628 0.000000 9 H 3.317222 3.337945 2.501479 0.000000 10 H 2.807655 4.134756 4.194848 2.325121 0.000000 11 H 2.175508 4.298741 4.877892 4.195506 2.501649 12 H 1.081455 2.563159 4.298799 4.135894 3.337760 13 H 2.158532 3.811744 3.743516 3.845446 3.098072 14 H 3.444171 4.887717 4.243793 2.927677 1.769915 15 H 3.872954 4.230331 2.568886 1.769873 2.927865 16 H 2.765864 2.968206 1.769220 3.097971 3.844939 11 12 13 14 15 11 H 0.000000 12 H 2.444793 0.000000 13 H 1.769234 2.968248 0.000000 14 H 2.568820 4.230356 2.481516 0.000000 15 H 4.243892 4.888168 3.372969 2.339369 0.000000 16 H 3.743441 3.811706 2.231182 3.372938 2.481247 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738762 4.5248776 2.7017928 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8564466635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000333 0.000000 0.000500 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400501735200E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=2.88D-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 0.002308462 -0.000273747 -0.000582396 2 6 0.015832651 -0.002872280 -0.010312459 3 6 -0.017383933 0.001159720 0.009671233 4 6 -0.017422285 -0.001101243 0.009696074 5 6 0.015945064 0.002810120 -0.010351447 6 6 0.002331437 0.000277324 -0.000580616 7 1 -0.001211827 0.000492995 0.002649610 8 1 0.001219565 -0.000113916 -0.001343197 9 1 -0.000238266 -0.000996574 0.000391717 10 1 -0.000229429 0.000990811 0.000393906 11 1 0.001224797 0.000108587 -0.001344920 12 1 -0.001212710 -0.000484296 0.002651630 13 1 -0.000230573 -0.001028468 -0.000539120 14 1 -0.000350028 0.000801419 0.000068572 15 1 -0.000356508 -0.000802962 0.000067982 16 1 -0.000226416 0.001032508 -0.000536570 ------------------------------------------------------------------- Cartesian Forces: Max 0.017422285 RMS 0.005724286 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 = 0.000008735 at pt 19 Maximum DWI gradient std dev = 0.005004897 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 = 0.26090 NET REACTION COORDINATE UP TO THIS POINT = 3.65695 # 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 -1.234148 0.674561 -0.305699 2 6 0 -0.096741 1.343195 0.418476 3 6 0 1.239877 0.769110 -0.136819 4 6 0 1.233901 -0.778163 -0.137153 5 6 0 -0.106905 -1.342581 0.418246 6 6 0 -1.239328 -0.665366 -0.305730 7 1 0 -1.946978 1.294513 -0.831498 8 1 0 -0.124969 2.439907 0.318385 9 1 0 1.390329 1.146244 -1.164504 10 1 0 1.381127 -1.155915 -1.165079 11 1 0 -0.143179 -2.439025 0.317862 12 1 0 -1.956918 -1.279799 -0.831520 13 1 0 -0.171354 -1.131265 1.506175 14 1 0 2.073615 -1.168979 0.461327 15 1 0 2.082367 1.153227 0.462107 16 1 0 -0.162859 1.132087 1.506357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505057 0.000000 3 C 2.481585 1.557073 0.000000 4 C 2.868812 2.565052 1.547285 0.000000 5 C 2.421496 2.685796 2.565377 1.557176 0.000000 6 C 1.339937 2.421630 2.869270 2.481532 1.505039 7 H 1.081170 2.233424 3.303736 3.859545 3.449927 8 H 2.176282 1.101632 2.204899 3.522786 3.783850 9 H 2.801413 2.180824 1.104989 2.187067 3.307727 10 H 3.305880 3.307158 2.187006 1.104991 2.180826 11 H 3.357597 3.783843 3.523025 2.204960 1.101626 12 H 2.149048 3.450050 3.860070 3.303802 2.233474 13 H 2.770095 2.703998 2.881394 2.190879 1.110134 14 H 3.863712 3.320135 2.192963 1.102740 2.187843 15 H 3.437720 2.187808 1.102745 2.193006 3.320225 16 H 2.154191 1.110146 2.190765 2.881167 2.703904 6 7 8 9 10 6 C 0.000000 7 H 2.149029 0.000000 8 H 3.357683 2.440056 0.000000 9 H 3.306738 3.357156 2.483677 0.000000 10 H 2.801054 4.146342 4.171203 2.302178 0.000000 11 H 2.176298 4.302792 4.878966 4.171715 2.483746 12 H 1.081166 2.574331 4.302852 4.147364 3.356956 13 H 2.154212 3.808143 3.763810 3.841670 3.089726 14 H 3.437672 4.889310 4.228270 2.910406 1.767741 15 H 3.864001 4.234264 2.559010 1.767718 2.910604 16 H 2.770068 2.945340 1.767232 3.089675 3.841278 11 12 13 14 15 11 H 0.000000 12 H 2.440191 0.000000 13 H 1.767235 2.945356 0.000000 14 H 2.558862 4.234256 2.476492 0.000000 15 H 4.228254 4.889674 3.374646 2.322223 0.000000 16 H 3.763741 3.808085 2.263367 3.374731 2.476276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6974226 4.5838546 2.7154764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1553093378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000474 0.000000 0.000618 Rot= 1.000000 -0.000001 -0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165520392454E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 0.000904319 0.000051569 0.000582782 2 6 0.004776713 0.001777127 -0.005690744 3 6 -0.005297580 -0.000924340 0.004427651 4 6 -0.005282270 0.000921222 0.004431717 5 6 0.004804790 -0.001784981 -0.005706695 6 6 0.000926875 -0.000039169 0.000581899 7 1 -0.000732866 0.000041300 0.001786099 8 1 0.000624617 0.000130852 -0.001187615 9 1 0.000040297 -0.000544350 0.000228057 10 1 0.000046526 0.000538766 0.000228882 11 1 0.000624870 -0.000133637 -0.001187817 12 1 -0.000729864 -0.000036090 0.001787100 13 1 -0.000160787 -0.001035255 -0.000375447 14 1 -0.000192758 0.000368535 0.000234334 15 1 -0.000196589 -0.000370366 0.000233807 16 1 -0.000156294 0.001038820 -0.000374009 ------------------------------------------------------------------- Cartesian Forces: Max 0.005706695 RMS 0.002194692 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 = 0.000006314 at pt 33 Maximum DWI gradient std dev = 0.014436357 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 3.91485 # 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 -1.233906 0.674455 -0.301950 2 6 0 -0.091204 1.351273 0.406132 3 6 0 1.235035 0.767342 -0.128854 4 6 0 1.229113 -0.776444 -0.129190 5 6 0 -0.101359 -1.350656 0.405881 6 6 0 -1.239029 -0.665215 -0.301988 7 1 0 -1.969785 1.294891 -0.794935 8 1 0 -0.113858 2.446894 0.281605 9 1 0 1.397680 1.136623 -1.159020 10 1 0 1.388625 -1.146465 -1.159586 11 1 0 -0.132123 -2.446049 0.281102 12 1 0 -1.979634 -1.280005 -0.794961 13 1 0 -0.175608 -1.164897 1.498565 14 1 0 2.070209 -1.163395 0.471324 15 1 0 2.078871 1.147601 0.472093 16 1 0 -0.166946 1.165821 1.498773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505069 0.000000 3 C 2.476744 1.544699 0.000000 4 C 2.863812 2.560662 1.543798 0.000000 5 C 2.425853 2.701948 2.560822 1.544725 0.000000 6 C 1.339680 2.425935 2.864121 2.476683 1.505059 7 H 1.081431 2.230428 3.315546 3.868669 3.454258 8 H 2.176370 1.102908 2.192916 3.515997 3.799603 9 H 2.805961 2.170841 1.106375 2.179173 3.298878 10 H 3.305897 3.298494 2.179141 1.106379 2.170814 11 H 3.360271 3.799601 3.516116 2.192917 1.102906 12 H 2.149205 3.454333 3.869034 3.315552 2.230456 13 H 2.782995 2.744384 2.893433 2.184885 1.110845 14 H 3.859122 3.316551 2.187573 1.103535 2.180609 15 H 3.434749 2.180610 1.103537 2.187596 3.316485 16 H 2.149989 1.110853 2.184835 2.893379 2.744335 6 7 8 9 10 6 C 0.000000 7 H 2.149190 0.000000 8 H 3.360329 2.435265 0.000000 9 H 3.306564 3.390786 2.465149 0.000000 10 H 2.805644 4.167986 4.152916 2.283106 0.000000 11 H 2.176374 4.304590 4.892977 4.153287 2.465193 12 H 1.081427 2.574915 4.304636 4.168799 3.390568 13 H 2.150008 3.811794 3.811802 3.851622 3.084304 14 H 3.434713 4.895726 4.223781 2.898345 1.767684 15 H 3.859270 4.244841 2.555878 1.767674 2.898543 16 H 2.782948 2.920272 1.767897 3.084278 3.851407 11 12 13 14 15 11 H 0.000000 12 H 2.435337 0.000000 13 H 1.767897 2.920277 0.000000 14 H 2.555710 4.244798 2.469600 0.000000 15 H 4.223659 4.895933 3.388800 2.311012 0.000000 16 H 3.811764 3.811709 2.330734 3.389065 2.469432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6964274 4.6133496 2.7083238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2162607359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000491 0.000000 0.000343 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586950081811E-03 A.U. after 11 cycles NFock= 10 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=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=2.79D-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=8.91D-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 -0.000621748 0.000155558 0.001531423 2 6 0.000445934 0.003143609 -0.003413187 3 6 0.000113722 -0.000317758 0.001845924 4 6 0.000132660 0.000297906 0.001843008 5 6 0.000434076 -0.003139088 -0.003415589 6 6 -0.000607691 -0.000138476 0.001527988 7 1 -0.000261613 -0.000238973 0.000836391 8 1 0.000155742 0.000055071 -0.000940943 9 1 0.000299416 -0.000152267 0.000177715 10 1 0.000302559 0.000147941 0.000177788 11 1 0.000154601 -0.000056191 -0.000940116 12 1 -0.000257798 0.000240845 0.000835573 13 1 -0.000071651 -0.000932110 -0.000336857 14 1 -0.000075076 0.000070280 0.000303967 15 1 -0.000076966 -0.000070853 0.000303773 16 1 -0.000066168 0.000934506 -0.000336858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415589 RMS 0.001135494 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 = 0.000000294 at pt 82 Maximum DWI gradient std dev = 0.029647113 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 = 0.25029 NET REACTION COORDINATE UP TO THIS POINT = 4.16514 # 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 -1.236723 0.674366 -0.295340 2 6 0 -0.089959 1.362090 0.393702 3 6 0 1.236804 0.766806 -0.122715 4 6 0 1.230931 -0.775974 -0.123056 5 6 0 -0.100163 -1.361463 0.393447 6 6 0 -1.241801 -0.665072 -0.295393 7 1 0 -1.987386 1.291014 -0.770826 8 1 0 -0.109435 2.454872 0.240910 9 1 0 1.413361 1.132583 -1.152291 10 1 0 1.404405 -1.142610 -1.152855 11 1 0 -0.127788 -2.454039 0.240445 12 1 0 -1.997126 -1.275986 -0.770893 13 1 0 -0.177882 -1.203249 1.490201 14 1 0 2.067221 -1.161245 0.485893 15 1 0 2.075818 1.145442 0.486651 16 1 0 -0.168979 1.204254 1.490424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504265 0.000000 3 C 2.481266 1.543162 0.000000 4 C 2.867488 2.565757 1.542792 0.000000 5 C 2.431212 2.723572 2.565820 1.543173 0.000000 6 C 1.339447 2.431250 2.867678 2.481210 1.504260 7 H 1.081590 2.227421 3.330201 3.879383 3.457278 8 H 2.174522 1.103584 2.189555 3.516735 3.819393 9 H 2.822636 2.168580 1.106794 2.176051 3.301564 10 H 3.318476 3.301285 2.176039 1.106797 2.168564 11 H 3.362100 3.819393 3.516794 2.189555 1.103583 12 H 2.146680 3.457313 3.879618 3.330173 2.227433 13 H 2.799060 2.791237 2.912722 2.184014 1.110829 14 H 3.859513 3.321015 2.185721 1.103917 2.178575 15 H 3.436037 2.178570 1.103919 2.185730 3.320866 16 H 2.147047 1.110835 2.183988 2.912794 2.791235 6 7 8 9 10 6 C 0.000000 7 H 2.146673 0.000000 8 H 3.362131 2.429995 0.000000 9 H 3.318994 3.425740 2.451197 0.000000 10 H 2.822355 4.191982 4.144414 2.275210 0.000000 11 H 2.174523 4.301883 4.908946 4.144721 2.451274 12 H 1.081587 2.567018 4.301909 4.192623 3.425506 13 H 2.147069 3.822027 3.866169 3.869229 3.081080 14 H 3.436019 4.902321 4.227784 2.893584 1.767814 15 H 3.859553 4.255827 2.559361 1.767809 2.893778 16 H 2.799012 2.902995 1.768864 3.081052 3.869138 11 12 13 14 15 11 H 0.000000 12 H 2.430028 0.000000 13 H 1.768863 2.903013 0.000000 14 H 2.559224 4.255771 2.459855 0.000000 15 H 4.227619 4.902407 3.406263 2.306703 0.000000 16 H 3.866168 3.821945 2.407519 3.406649 2.459702 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6810099 4.6164214 2.6886856 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093401071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= -0.000105 0.000000 -0.000153 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138721209993E-03 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=5.32D-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 -0.000772255 0.000069331 0.001579390 2 6 0.000198920 0.002411305 -0.002748033 3 6 0.000509555 -0.000004169 0.001322218 4 6 0.000517380 -0.000008419 0.001321607 5 6 0.000185786 -0.002409165 -0.002749069 6 6 -0.000764810 -0.000057787 0.001575464 7 1 -0.000218088 -0.000128804 0.000457299 8 1 0.000065658 -0.000062132 -0.000737079 9 1 0.000314413 -0.000066487 0.000180374 10 1 0.000315944 0.000063209 0.000180548 11 1 0.000065667 0.000061305 -0.000736447 12 1 -0.000216202 0.000130270 0.000456175 13 1 -0.000016379 -0.000741385 -0.000326565 14 1 -0.000086693 0.000042720 0.000275609 15 1 -0.000087678 -0.000042462 0.000275390 16 1 -0.000011217 0.000742670 -0.000326880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749069 RMS 0.000917366 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 = 0.025179866 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 = 0.26058 NET REACTION COORDINATE UP TO THIS POINT = 4.42572 # 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 -1.240549 0.674237 -0.287887 2 6 0 -0.088942 1.372367 0.380665 3 6 0 1.239537 0.766587 -0.116686 4 6 0 1.233691 -0.775805 -0.117026 5 6 0 -0.099208 -1.371736 0.380406 6 6 0 -1.245598 -0.664897 -0.287959 7 1 0 -2.003650 1.287186 -0.749281 8 1 0 -0.106140 2.461379 0.199296 9 1 0 1.431958 1.129915 -1.144525 10 1 0 1.423066 -1.140123 -1.145083 11 1 0 -0.124561 -2.460558 0.198863 12 1 0 -2.013305 -1.272030 -0.749397 13 1 0 -0.179053 -1.241770 1.480738 14 1 0 2.063554 -1.159194 0.502502 15 1 0 2.072107 1.143404 0.503244 16 1 0 -0.169876 1.242829 1.480972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 2.487702 1.542460 0.000000 4 C 2.872922 2.571323 1.542403 0.000000 5 C 2.436243 2.744122 2.571335 1.542463 0.000000 6 C 1.339144 2.436259 2.873043 2.487648 1.503510 7 H 1.082088 2.224891 3.345065 3.890508 3.460195 8 H 2.172121 1.104145 2.187009 3.517751 3.837397 9 H 2.843196 2.167516 1.107017 2.174128 3.305774 10 H 3.334896 3.305554 2.174127 1.107019 2.167506 11 H 3.362929 3.837399 3.517782 2.187013 1.104144 12 H 2.144318 3.460210 3.890663 3.345014 2.224897 13 H 2.815296 2.837604 2.932176 2.183076 1.110854 14 H 3.860476 3.325190 2.184269 1.104298 2.176608 15 H 3.437978 2.176599 1.104299 2.184271 3.325000 16 H 2.144411 1.110858 2.183062 2.932317 2.837638 6 7 8 9 10 6 C 0.000000 7 H 2.144315 0.000000 8 H 3.362943 2.424680 0.000000 9 H 3.335320 3.461842 2.438114 0.000000 10 H 2.842933 4.217922 4.137227 2.270055 0.000000 11 H 2.172122 4.298317 4.921971 4.137503 2.438214 12 H 1.082086 2.559234 4.298330 4.218448 3.461591 13 H 2.144432 3.833765 3.919276 3.887448 3.077670 14 H 3.437971 4.908552 4.231791 2.889919 1.767802 15 H 3.860456 4.266296 2.564020 1.767800 2.890109 16 H 2.815265 2.887684 1.769638 3.077638 3.887427 11 12 13 14 15 11 H 0.000000 12 H 2.424696 0.000000 13 H 1.769637 2.887715 0.000000 14 H 2.563901 4.266235 2.448070 0.000000 15 H 4.231611 4.908566 3.422319 2.302614 0.000000 16 H 3.919302 3.833705 2.484617 3.422766 2.447922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664866 4.6144114 2.6679302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856698474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000042 0.000000 -0.000225 Rot= 1.000000 0.000001 0.000148 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715998229936E-03 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645462 0.000063558 0.001281395 2 6 0.000141669 0.001727513 -0.002147262 3 6 0.000452636 0.000023968 0.001008292 4 6 0.000455694 -0.000030812 0.001008746 5 6 0.000130307 -0.001726790 -0.002147910 6 6 -0.000642391 -0.000056606 0.001278326 7 1 -0.000156654 -0.000087795 0.000344891 8 1 0.000044809 -0.000124472 -0.000555418 9 1 0.000255294 -0.000047537 0.000171098 10 1 0.000256147 0.000045193 0.000171308 11 1 0.000045564 0.000123785 -0.000555092 12 1 -0.000155660 0.000088773 0.000344071 13 1 -0.000002076 -0.000566229 -0.000314790 14 1 -0.000090796 0.000038445 0.000213834 15 1 -0.000091299 -0.000037863 0.000213596 16 1 0.000002215 0.000566869 -0.000315084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147910 RMS 0.000705431 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 = 0.033019252 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 4.68696 # 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 -1.244622 0.674094 -0.280253 2 6 0 -0.087926 1.381968 0.367366 3 6 0 1.242471 0.766371 -0.110630 4 6 0 1.236641 -0.775626 -0.110966 5 6 0 -0.098260 -1.381336 0.367104 6 6 0 -1.249655 -0.664717 -0.280342 7 1 0 -2.019576 1.283691 -0.727371 8 1 0 -0.103011 2.466442 0.157654 9 1 0 1.451327 1.127596 -1.136183 10 1 0 1.442480 -1.137976 -1.136733 11 1 0 -0.121480 -2.465636 0.157241 12 1 0 -2.029171 -1.268415 -0.727529 13 1 0 -0.179969 -1.279830 1.470358 14 1 0 2.059419 -1.157136 0.519728 15 1 0 2.067943 1.141372 0.520449 16 1 0 -0.170504 1.280924 1.470600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 2.494578 1.541881 0.000000 4 C 2.878717 2.576527 1.542008 0.000000 5 C 2.440904 2.763323 2.576516 1.541880 0.000000 6 C 1.338821 2.440913 2.878803 2.494525 1.502811 7 H 1.082624 2.222470 3.359901 3.901754 3.462903 8 H 2.169689 1.104667 2.184614 3.518214 3.853477 9 H 2.864685 2.166717 1.107187 2.172421 3.309959 10 H 3.352264 3.309770 2.172425 1.107188 2.166710 11 H 3.363146 3.853483 3.518236 2.184618 1.104666 12 H 2.142175 3.462911 3.901866 3.359839 2.222475 13 H 2.831244 2.882747 2.951236 2.182106 1.110922 14 H 3.861355 3.328867 2.182805 1.104667 2.174658 15 H 3.439849 2.174648 1.104668 2.182804 3.328665 16 H 2.141835 1.110925 2.182098 2.951407 2.882803 6 7 8 9 10 6 C 0.000000 7 H 2.142173 0.000000 8 H 3.363152 2.419791 0.000000 9 H 3.352634 3.498379 2.425384 0.000000 10 H 2.864432 4.244747 4.129868 2.265589 0.000000 11 H 2.169692 4.294503 4.932112 4.130131 2.425494 12 H 1.082623 2.552123 4.294508 4.245201 3.498118 13 H 2.141855 3.845231 3.970348 3.905237 3.073985 14 H 3.439849 4.914376 4.235271 2.886489 1.767722 15 H 3.861306 4.276110 2.569138 1.767721 2.886674 16 H 2.831234 2.872307 1.770263 3.073949 3.905251 11 12 13 14 15 11 H 0.000000 12 H 2.419802 0.000000 13 H 1.770263 2.872348 0.000000 14 H 2.569025 4.276050 2.435900 0.000000 15 H 4.235092 4.914354 3.437681 2.298524 0.000000 16 H 3.970394 3.845197 2.560771 3.438147 2.435756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537143 4.6108729 2.6477641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651136115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_IRC_PM6.chk" B after Tr= 0.000072 0.000000 -0.000202 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115144115057E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=8.90D-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=9.48D-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 -0.000468505 0.000070278 0.000959424 2 6 0.000095687 0.001209247 -0.001581671 3 6 0.000329675 0.000037185 0.000743517 4 6 0.000330668 -0.000040838 0.000744193 5 6 0.000086998 -0.001209148 -0.001582165 6 6 -0.000467694 -0.000066088 0.000957600 7 1 -0.000091054 -0.000069610 0.000268641 8 1 0.000030859 -0.000160973 -0.000395017 9 1 0.000184906 -0.000037183 0.000150290 10 1 0.000185440 0.000035595 0.000150489 11 1 0.000032018 0.000160494 -0.000394892 12 1 -0.000090491 0.000070124 0.000268167 13 1 0.000003811 -0.000417911 -0.000293764 14 1 -0.000084571 0.000031421 0.000149669 15 1 -0.000084818 -0.000030760 0.000149476 16 1 0.000007072 0.000418165 -0.000293957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582165 RMS 0.000516286 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 = 0.045033669 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.94824 # 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 -1.248659 0.673945 -0.272528 2 6 0 -0.086916 1.391140 0.353924 3 6 0 1.245369 0.766159 -0.104536 4 6 0 1.239547 -0.775442 -0.104864 5 6 0 -0.097317 -1.390512 0.353660 6 6 0 -1.253683 -0.664537 -0.272630 7 1 0 -2.035044 1.280409 -0.704979 8 1 0 -0.099987 2.470303 0.115917 9 1 0 1.470789 1.125403 -1.127444 10 1 0 1.461981 -1.135947 -1.127985 11 1 0 -0.118490 -2.469514 0.115512 12 1 0 -2.044598 -1.265018 -0.705165 13 1 0 -0.180791 -1.317856 1.459156 14 1 0 2.054893 -1.155125 0.537098 15 1 0 2.063396 1.139396 0.537797 16 1 0 -0.171033 1.318971 1.459406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 C 2.501380 1.541353 0.000000 4 C 2.884442 2.581486 1.541612 0.000000 5 C 2.445339 2.781672 2.581468 1.541351 0.000000 6 C 1.338491 2.445348 2.884512 2.501328 1.502152 7 H 1.083150 2.220077 3.374329 3.912750 3.465447 8 H 2.167311 1.105174 2.182359 3.518233 3.868129 9 H 2.886191 2.165990 1.107345 2.170796 3.313979 10 H 3.369731 3.313805 2.170801 1.107346 2.165983 11 H 3.362914 3.868138 3.518254 2.182364 1.105173 12 H 2.140157 3.465453 3.912840 3.374264 2.220082 13 H 2.847164 2.927287 2.970216 2.181223 1.111022 14 H 3.861923 3.332321 2.181365 1.105017 2.172801 15 H 3.441363 2.172792 1.105018 2.181364 3.332120 16 H 2.139377 1.111024 2.181217 2.970395 2.927355 6 7 8 9 10 6 C 0.000000 7 H 2.140155 0.000000 8 H 3.362916 2.415402 0.000000 9 H 3.370066 3.534597 2.412891 0.000000 10 H 2.885947 4.271639 4.122145 2.261368 0.000000 11 H 2.167316 4.290490 4.939852 4.122400 2.413001 12 H 1.083149 2.545445 4.290491 4.272046 3.534336 13 H 2.139394 3.856516 4.020071 3.922720 3.070030 14 H 3.441368 4.919570 4.238470 2.883173 1.767601 15 H 3.861862 4.285043 2.574786 1.767599 2.883352 16 H 2.847171 2.856674 1.770755 3.069990 3.922747 11 12 13 14 15 11 H 0.000000 12 H 2.415412 0.000000 13 H 1.770756 2.856721 0.000000 14 H 2.574675 4.284988 2.423831 0.000000 15 H 4.238300 4.919530 3.453023 2.294537 0.000000 16 H 4.020128 3.856503 2.636845 3.453484 2.423692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416789 4.6071098 2.6283876 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490370118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146059914857E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=8.59D-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=9.48D-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 -0.000290146 0.000078500 0.000666469 2 6 0.000052845 0.000807983 -0.001061742 3 6 0.000199675 0.000049521 0.000507125 4 6 0.000199830 -0.000051411 0.000507639 5 6 0.000046868 -0.000808029 -0.001062106 6 6 -0.000290322 -0.000076107 0.000665650 7 1 -0.000031894 -0.000056856 0.000197072 8 1 0.000019070 -0.000187009 -0.000253082 9 1 0.000117816 -0.000029226 0.000126473 10 1 0.000118175 0.000028248 0.000126643 11 1 0.000020468 0.000186741 -0.000253053 12 1 -0.000031516 0.000056981 0.000196854 13 1 0.000008346 -0.000290387 -0.000272597 14 1 -0.000074852 0.000024652 0.000090728 15 1 -0.000074977 -0.000024033 0.000090611 16 1 0.000010615 0.000290430 -0.000272685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062106 RMS 0.000351374 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 = 0.066022603 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.20953 # 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 -1.252507 0.673795 -0.264718 2 6 0 -0.085924 1.400063 0.340406 3 6 0 1.248097 0.765962 -0.098412 4 6 0 1.242282 -0.775268 -0.098734 5 6 0 -0.096393 -1.399439 0.340138 6 6 0 -1.257527 -0.664358 -0.264827 7 1 0 -2.049851 1.277254 -0.682338 8 1 0 -0.097080 2.473095 0.073982 9 1 0 1.490043 1.123265 -1.118392 10 1 0 1.481268 -1.133967 -1.118924 11 1 0 -0.115607 -2.472322 0.073578 12 1 0 -2.059373 -1.261754 -0.682541 13 1 0 -0.181535 -1.356184 1.447159 14 1 0 2.049985 -1.153155 0.554419 15 1 0 2.058470 1.137467 0.555097 16 1 0 -0.171482 1.357310 1.447417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501518 0.000000 3 C 2.507823 1.540862 0.000000 4 C 2.889863 2.586318 1.541241 0.000000 5 C 2.449643 2.799521 2.586298 1.540859 0.000000 6 C 1.338163 2.449651 2.889923 2.507774 1.501519 7 H 1.083663 2.217679 3.388045 3.923210 3.467873 8 H 2.164996 1.105669 2.180258 3.517895 3.881670 9 H 2.907295 2.165267 1.107504 2.169221 3.317850 10 H 3.386916 3.317686 2.169226 1.107505 2.165260 11 H 3.362297 3.881681 3.517919 2.180263 1.105668 12 H 2.138214 3.467879 3.923288 3.387982 2.217683 13 H 2.863271 2.971690 2.989338 2.180483 1.111133 14 H 3.862019 3.335690 2.179959 1.105347 2.171062 15 H 3.442333 2.171053 1.105348 2.179957 3.335496 16 H 2.137103 1.111135 2.180478 2.989515 2.971762 6 7 8 9 10 6 C 0.000000 7 H 2.138212 0.000000 8 H 3.362296 2.411508 0.000000 9 H 3.387227 3.569973 2.400574 0.000000 10 H 2.907062 4.298069 4.114013 2.257249 0.000000 11 H 2.165002 4.286261 4.945452 4.114262 2.400680 12 H 1.083662 2.539026 4.286259 4.298445 3.569719 13 H 2.137119 3.867862 4.068922 3.940038 3.065792 14 H 3.442342 4.923932 4.241509 2.879917 1.767451 15 H 3.861953 4.292911 2.581041 1.767449 2.880090 16 H 2.863287 2.840868 1.771111 3.065749 3.940070 11 12 13 14 15 11 H 0.000000 12 H 2.411518 0.000000 13 H 1.771112 2.840918 0.000000 14 H 2.580930 4.292864 2.412030 0.000000 15 H 4.241350 4.923884 3.468673 2.290637 0.000000 16 H 4.068985 3.867860 2.713513 3.469120 2.411898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296549 4.6038762 2.6098604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376105532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165859959574E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=8.44D-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=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134750 0.000086158 0.000405853 2 6 0.000015525 0.000482459 -0.000597022 3 6 0.000086748 0.000060156 0.000298205 4 6 0.000086511 -0.000060971 0.000298450 5 6 0.000011959 -0.000482428 -0.000597223 6 6 -0.000135281 -0.000085073 0.000405554 7 1 0.000016593 -0.000045990 0.000130982 8 1 0.000009145 -0.000206412 -0.000126888 9 1 0.000058590 -0.000022530 0.000102747 10 1 0.000058823 0.000022052 0.000102877 11 1 0.000010702 0.000206305 -0.000126873 12 1 0.000016888 0.000045797 0.000130902 13 1 0.000012266 -0.000177213 -0.000252895 14 1 -0.000063648 0.000018704 0.000039139 15 1 -0.000063716 -0.000018178 0.000039101 16 1 0.000013644 0.000177163 -0.000252910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597223 RMS 0.000211552 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 = 0.109167665 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.47082 # 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 -1.256118 0.673646 -0.256820 2 6 0 -0.084955 1.408790 0.326833 3 6 0 1.250613 0.765784 -0.092262 4 6 0 1.244802 -0.775111 -0.092581 5 6 0 -0.095491 -1.408170 0.326563 6 6 0 -1.261134 -0.664182 -0.256933 7 1 0 -2.063938 1.274195 -0.659548 8 1 0 -0.094299 2.474838 0.031836 9 1 0 1.508996 1.121165 -1.109054 10 1 0 1.500247 -1.132016 -1.109582 11 1 0 -0.112841 -2.474080 0.031432 12 1 0 -2.073433 -1.258591 -0.659759 13 1 0 -0.182194 -1.394883 1.434341 14 1 0 2.044698 -1.151221 0.571634 15 1 0 2.053164 1.135573 0.572300 16 1 0 -0.171847 1.396018 1.434604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.513815 1.540403 0.000000 4 C 2.894905 2.591059 1.540906 0.000000 5 C 2.453844 2.816980 2.591040 1.540400 0.000000 6 C 1.337838 2.453853 2.894960 2.513769 1.500903 7 H 1.084169 2.215273 3.400962 3.933048 3.470199 8 H 2.162738 1.106151 2.178315 3.517221 3.894178 9 H 2.927871 2.164528 1.107665 2.167689 3.321582 10 H 3.403699 3.321423 2.167695 1.107666 2.164521 11 H 3.361302 3.894191 3.517247 2.178319 1.106150 12 H 2.136330 3.470206 3.933119 3.400901 2.215279 13 H 2.879609 3.016058 3.008643 2.179891 1.111245 14 H 3.861588 3.339013 2.178586 1.105655 2.169445 15 H 3.442697 2.169437 1.105656 2.178585 3.338823 16 H 2.135037 1.111247 2.179887 3.008819 3.016133 6 7 8 9 10 6 C 0.000000 7 H 2.136328 0.000000 8 H 3.361300 2.408118 0.000000 9 H 3.403997 3.604349 2.388434 0.000000 10 H 2.927645 4.323863 4.105461 2.253198 0.000000 11 H 2.162744 4.281799 4.948953 4.105710 2.388536 12 H 1.084168 2.532804 4.281795 4.324222 3.604102 13 H 2.135051 3.879343 4.116975 3.957205 3.061250 14 H 3.442711 4.927407 4.244407 2.876704 1.767282 15 H 3.861518 4.299674 2.587920 1.767280 2.876875 16 H 2.879630 2.824947 1.771334 3.061204 3.957238 11 12 13 14 15 11 H 0.000000 12 H 2.408128 0.000000 13 H 1.771335 2.824998 0.000000 14 H 2.587808 4.299635 2.400559 0.000000 15 H 4.244257 4.927352 3.484702 2.286810 0.000000 16 H 4.117042 3.879348 2.790920 3.485142 2.400432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174290 4.6014123 2.5921894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309008623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_TS_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175964378741E-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=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-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=8.27D-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 -0.000010861 0.000093029 0.000175652 2 6 -0.000015683 0.000211515 -0.000190219 3 6 -0.000001226 0.000068567 0.000115798 4 6 -0.000001699 -0.000068617 0.000115759 5 6 -0.000017219 -0.000211328 -0.000190261 6 6 -0.000011543 -0.000092929 0.000175597 7 1 0.000054985 -0.000036656 0.000072232 8 1 0.000000973 -0.000219689 -0.000015139 9 1 0.000008300 -0.000016763 0.000080536 10 1 0.000008435 0.000016690 0.000080586 11 1 0.000002628 0.000219651 -0.000015108 12 1 0.000055226 0.000036203 0.000072213 13 1 0.000015578 -0.000075295 -0.000233802 14 1 -0.000051996 0.000013618 -0.000005017 15 1 -0.000052061 -0.000013210 -0.000005006 16 1 0.000016164 0.000075213 -0.000233820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233820 RMS 0.000105532 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 = 0.228000412 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.73214 # 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 -5.73214 2 -0.11452 -5.47082 3 -0.11432 -5.20953 4 -0.11401 -4.94824 5 -0.11358 -4.68696 6 -0.11300 -4.42572 7 -0.11226 -4.16514 8 -0.11120 -3.91485 9 -0.10885 -3.65695 10 -0.10460 -3.39605 11 -0.09857 -3.13486 12 -0.09108 -2.87362 13 -0.08242 -2.61237 14 -0.07288 -2.35112 15 -0.06273 -2.08987 16 -0.05220 -1.82863 17 -0.04157 -1.56740 18 -0.03113 -1.30617 19 -0.02126 -1.04495 20 -0.01248 -0.78372 21 -0.00556 -0.52248 22 -0.00131 -0.26126 23 0.00000 0.00000 24 -0.00099 0.26112 25 -0.00332 0.52224 26 -0.00628 0.78338 27 -0.00946 1.04455 28 -0.01264 1.30574 29 -0.01570 1.56697 30 -0.01858 1.82821 31 -0.02125 2.08947 32 -0.02368 2.35073 33 -0.02589 2.61201 34 -0.02788 2.87328 35 -0.02965 3.13455 36 -0.03122 3.39583 37 -0.03261 3.65710 38 -0.03382 3.91837 39 -0.03487 4.17963 40 -0.03578 4.44089 41 -0.03657 4.70214 42 -0.03724 4.96340 43 -0.03782 5.22466 44 -0.03832 5.48591 45 -0.03874 5.74717 46 -0.03910 6.00843 47 -0.03941 6.26969 48 -0.03967 6.53094 49 -0.03989 6.79217 50 -0.04008 7.05339 51 -0.04024 7.31459 52 -0.04037 7.57576 53 -0.04049 7.83689 54 -0.04060 8.09797 55 -0.04069 8.35904 56 -0.04078 8.62012 57 -0.04086 8.88124 58 -0.04094 9.14241 59 -0.04102 9.40360 60 -0.04109 9.66478 61 -0.04116 9.92589 62 -0.04123 10.18693 63 -0.04129 10.44790 64 -0.04135 10.70886 65 -0.04140 10.96986 66 -0.04144 11.23092 67 -0.04148 11.49204 -------------------------------------------------------------------------- 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 -1.256118 0.673646 -0.256820 2 6 0 -0.084955 1.408790 0.326833 3 6 0 1.250613 0.765784 -0.092262 4 6 0 1.244802 -0.775111 -0.092581 5 6 0 -0.095491 -1.408170 0.326563 6 6 0 -1.261134 -0.664182 -0.256933 7 1 0 -2.063938 1.274195 -0.659548 8 1 0 -0.094299 2.474838 0.031836 9 1 0 1.508996 1.121165 -1.109054 10 1 0 1.500247 -1.132016 -1.109582 11 1 0 -0.112841 -2.474080 0.031432 12 1 0 -2.073433 -1.258591 -0.659759 13 1 0 -0.182194 -1.394883 1.434341 14 1 0 2.044698 -1.151221 0.571634 15 1 0 2.053164 1.135573 0.572300 16 1 0 -0.171847 1.396018 1.434604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.513815 1.540403 0.000000 4 C 2.894905 2.591059 1.540906 0.000000 5 C 2.453844 2.816980 2.591040 1.540400 0.000000 6 C 1.337838 2.453853 2.894960 2.513769 1.500903 7 H 1.084169 2.215273 3.400962 3.933048 3.470199 8 H 2.162738 1.106151 2.178315 3.517221 3.894178 9 H 2.927871 2.164528 1.107665 2.167689 3.321582 10 H 3.403699 3.321423 2.167695 1.107666 2.164521 11 H 3.361302 3.894191 3.517247 2.178319 1.106150 12 H 2.136330 3.470206 3.933119 3.400901 2.215279 13 H 2.879609 3.016058 3.008643 2.179891 1.111245 14 H 3.861588 3.339013 2.178586 1.105655 2.169445 15 H 3.442697 2.169437 1.105656 2.178585 3.338823 16 H 2.135037 1.111247 2.179887 3.008819 3.016133 6 7 8 9 10 6 C 0.000000 7 H 2.136328 0.000000 8 H 3.361300 2.408118 0.000000 9 H 3.403997 3.604349 2.388434 0.000000 10 H 2.927645 4.323863 4.105461 2.253198 0.000000 11 H 2.162744 4.281799 4.948953 4.105710 2.388536 12 H 1.084168 2.532804 4.281795 4.324222 3.604102 13 H 2.135051 3.879343 4.116975 3.957205 3.061250 14 H 3.442711 4.927407 4.244407 2.876704 1.767282 15 H 3.861518 4.299674 2.587920 1.767280 2.876875 16 H 2.879630 2.824947 1.771334 3.061204 3.957238 11 12 13 14 15 11 H 0.000000 12 H 2.408128 0.000000 13 H 1.771335 2.824998 0.000000 14 H 2.587808 4.299635 2.400559 0.000000 15 H 4.244257 4.927352 3.484702 2.286810 0.000000 16 H 4.117042 3.879348 2.790920 3.485142 2.400432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174290 4.6014123 2.5921894 ********************************************************************** 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 4.156307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254887 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156311 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871630 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871627 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865392 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859087 0.000000 0.000000 0.000000 14 H 0.000000 0.877755 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.859088 Mulliken charges: 1 1 C -0.156307 2 C -0.254888 3 C -0.243538 4 C -0.243537 5 C -0.254887 6 C -0.156311 7 H 0.134608 8 H 0.128597 9 H 0.128370 10 H 0.128373 11 H 0.128597 12 H 0.134608 13 H 0.140913 14 H 0.122245 15 H 0.122246 16 H 0.140912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021700 2 C 0.014621 3 C 0.007078 4 C 0.007081 5 C 0.014622 6 C -0.021702 APT charges: 1 1 C -0.156307 2 C -0.254888 3 C -0.243538 4 C -0.243537 5 C -0.254887 6 C -0.156311 7 H 0.134608 8 H 0.128597 9 H 0.128370 10 H 0.128373 11 H 0.128597 12 H 0.134608 13 H 0.140913 14 H 0.122245 15 H 0.122246 16 H 0.140912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021700 2 C 0.014621 3 C 0.007078 4 C 0.007081 5 C 0.014622 6 C -0.021702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0017 Z= 0.2494 Tot= 0.5167 N-N= 1.465309008623D+02 E-N=-2.511308917837D+02 KE=-2.116453183593D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.059 41.015 2.546 -0.008 21.043 This type of calculation cannot be archived. Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 5 minutes 50.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 16:34:41 2017.