Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6108. 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 16-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transi tion state IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(11,14)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=11,102=14/1,23; 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=1,101=11,102=14/23(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=1,101=11,102=14/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25964 -0.70651 -0.28512 C -0.37847 -1.41055 0.50967 H -0.26393 -2.48087 0.40077 C -1.26088 0.70458 -0.28498 C -0.38077 1.40996 0.50976 H -0.06325 -1.04034 1.48024 H -0.26806 2.4805 0.40111 H -0.0645 1.04004 1.48009 H -1.84763 1.22145 -1.0439 H -1.8453 -1.22424 -1.04429 C 1.45588 0.69201 -0.25422 H 1.98281 1.2488 0.51048 H 1.29152 1.24389 -1.17183 C 1.45711 -0.68976 -0.25387 H 1.29393 -1.2424 -1.17124 H 1.98507 -1.24517 0.51114 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 -1.259642 -0.706513 -0.285117 2 6 0 -0.378473 -1.410554 0.509666 3 1 0 -0.263928 -2.480870 0.400774 4 6 0 -1.260880 0.704581 -0.284980 5 6 0 -0.380767 1.409964 0.509755 6 1 0 -0.063247 -1.040339 1.480237 7 1 0 -0.268061 2.480496 0.401108 8 1 0 -0.064502 1.040040 1.480091 9 1 0 -1.847626 1.221446 -1.043899 10 1 0 -1.845301 -1.224240 -1.044288 11 6 0 1.455876 0.692009 -0.254216 12 1 0 1.982814 1.248804 0.510475 13 1 0 1.291516 1.243886 -1.171830 14 6 0 1.457109 -0.689762 -0.253868 15 1 0 1.293931 -1.242404 -1.171237 16 1 0 1.985067 -1.245168 0.511135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379787 0.000000 3 H 2.147146 1.081922 0.000000 4 C 1.411095 2.425675 3.407531 0.000000 5 C 2.425638 2.820519 3.894113 1.379771 0.000000 6 H 2.158536 1.085557 1.811254 2.755914 2.654551 7 H 3.407516 3.894130 4.961368 2.147156 1.081918 8 H 2.755860 2.654376 3.688022 2.158548 1.085550 9 H 2.153718 3.391076 4.278121 1.089669 2.145007 10 H 1.089669 2.145011 2.483559 2.153705 3.391009 11 C 3.054645 2.892944 3.667956 2.716959 2.114798 12 H 3.869076 3.556383 4.355497 3.383856 2.369069 13 H 3.331475 3.558419 4.332008 2.755373 2.377360 14 C 2.716982 2.114684 2.568773 3.054934 2.893053 15 H 2.755562 2.377108 2.536127 3.332156 3.558849 16 H 3.384125 2.369320 2.568485 3.869301 3.556248 6 7 8 9 10 6 H 0.000000 7 H 3.688190 0.000000 8 H 2.080379 1.811230 0.000000 9 H 3.830267 2.483602 3.095636 0.000000 10 H 3.095604 4.278075 3.830235 2.445687 0.000000 11 C 2.883937 2.569065 2.332487 3.437590 3.897947 12 H 3.219779 2.568164 2.274915 4.133896 4.815361 13 H 3.753202 2.536852 2.985469 3.141828 3.993436 14 C 2.332704 3.668207 2.883423 3.898479 3.437491 15 H 2.985478 4.332675 3.752923 3.994515 3.141850 16 H 2.275237 4.355372 3.218973 4.815792 4.134186 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083327 1.818809 0.000000 14 C 1.381772 2.149098 2.146874 0.000000 15 H 2.146883 3.083639 2.486291 1.083331 0.000000 16 H 2.149060 2.493973 3.083630 1.082795 1.818805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991896 3.8661355 2.4556148 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470615032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860196986 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153932 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268423 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268485 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865335 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862494 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280353 0.000000 0.000000 15 H 0.000000 0.000000 0.856135 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.153932 2 C -0.268423 3 H 0.134660 4 C -0.153867 5 C -0.268485 6 H 0.149203 7 H 0.134665 8 H 0.149214 9 H 0.137502 10 H 0.137506 11 C -0.280318 12 H 0.137454 13 H 0.143861 14 C -0.280353 15 H 0.143865 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016427 2 C 0.015440 4 C -0.016365 5 C 0.015394 11 C 0.000997 14 C 0.000961 APT charges: 1 1 C -0.153932 2 C -0.268423 3 H 0.134660 4 C -0.153867 5 C -0.268485 6 H 0.149203 7 H 0.134665 8 H 0.149214 9 H 0.137502 10 H 0.137506 11 C -0.280318 12 H 0.137454 13 H 0.143861 14 C -0.280353 15 H 0.143865 16 H 0.137450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016427 2 C 0.015440 4 C -0.016365 5 C 0.015394 11 C 0.000997 14 C 0.000961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470615032D+02 E-N=-2.461440543294D+02 KE=-2.102705546968D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 -0.008 60.151 7.645 0.006 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019443 -0.000035202 0.000014386 2 6 -0.000025608 0.000010756 -0.000010817 3 1 -0.000000555 0.000000804 -0.000000268 4 6 0.000019542 0.000028426 0.000011210 5 6 -0.000021431 -0.000009956 -0.000005533 6 1 -0.000004260 -0.000000698 0.000002492 7 1 0.000000952 -0.000001893 -0.000005114 8 1 -0.000015062 0.000002813 0.000012109 9 1 -0.000000565 0.000001273 0.000000963 10 1 -0.000003328 -0.000001775 0.000003184 11 6 0.000004064 -0.000029399 -0.000005875 12 1 0.000011141 -0.000002205 -0.000005588 13 1 0.000006232 0.000002077 0.000000286 14 6 0.000001006 0.000036023 -0.000007985 15 1 0.000007301 0.000000138 -0.000000907 16 1 0.000001128 -0.000001182 -0.000002544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036023 RMS 0.000012605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 11 14 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234693 -0.700651 -0.283109 2 6 0 -0.334607 -1.405658 0.509395 3 1 0 -0.232151 -2.477659 0.401581 4 6 0 -1.235921 0.698756 -0.282973 5 6 0 -0.336898 1.405136 0.509482 6 1 0 -0.049980 -1.044227 1.493487 7 1 0 -0.236269 2.477330 0.401910 8 1 0 -0.051243 1.043941 1.493353 9 1 0 -1.826272 1.224111 -1.032967 10 1 0 -1.823956 -1.226878 -1.033347 11 6 0 1.466283 0.699318 -0.243468 12 1 0 2.019650 1.246161 0.510374 13 1 0 1.328131 1.241256 -1.171825 14 6 0 1.467523 -0.697056 -0.243120 15 1 0 1.330552 -1.239712 -1.171239 16 1 0 2.021883 -1.242471 0.511035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391133 0.000000 3 H 2.152127 1.082270 0.000000 4 C 1.399408 2.422555 3.400850 0.000000 5 C 2.422515 2.810794 3.885706 1.391114 0.000000 6 H 2.162842 1.086316 1.811124 2.756857 2.655178 7 H 3.400833 3.885720 4.954991 2.152137 1.082265 8 H 2.756806 2.654996 3.691390 2.162857 1.086307 9 H 2.148712 3.394058 4.278113 1.089497 2.151779 10 H 1.089496 2.151784 2.481395 2.148700 3.393989 11 C 3.042492 2.870702 3.659774 2.702492 2.077637 12 H 3.874332 3.546078 4.353077 3.395261 2.361905 13 H 3.335999 3.549275 4.329020 2.767440 2.371913 14 C 2.702515 2.077516 2.544618 3.042776 2.870811 15 H 2.767642 2.371671 2.539354 3.336683 3.549708 16 H 3.395515 2.362134 2.572613 3.874544 3.545937 6 7 8 9 10 6 H 0.000000 7 H 3.691559 0.000000 8 H 2.088169 1.811101 0.000000 9 H 3.831911 2.481438 3.092812 0.000000 10 H 3.092773 4.278068 3.831886 2.450990 0.000000 11 C 2.890677 2.544901 2.331995 3.426315 3.893560 12 H 3.239716 2.572297 2.301247 4.144093 4.824138 13 H 3.771805 2.540052 3.007454 3.157504 4.005810 14 C 2.332199 3.660013 2.890167 3.894076 3.426223 15 H 3.007465 4.329679 3.771535 4.006879 3.157546 16 H 2.301549 4.352939 3.238901 4.824548 4.144374 11 12 13 14 15 11 C 0.000000 12 H 1.083296 0.000000 13 H 1.083803 1.818795 0.000000 14 C 1.396374 2.156082 2.153828 0.000000 15 H 2.153838 3.079325 2.480969 1.083808 0.000000 16 H 2.156040 2.488633 3.079320 1.083302 1.818789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149913 3.9045964 2.4736341 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645370090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.050549 0.000038 0.008200 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111552939296 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002121351 0.005657940 -0.002595162 2 6 0.015785321 0.003692405 -0.003224905 3 1 0.000255884 0.000205268 -0.000173457 4 6 -0.002111307 -0.005668466 -0.002599362 5 6 0.015792071 -0.003666204 -0.003221654 6 1 -0.001153172 -0.000425319 0.000480534 7 1 0.000258417 -0.000206159 -0.000178690 8 1 -0.001164865 0.000425249 0.000491081 9 1 -0.000441723 0.000182020 0.000568520 10 1 -0.000445039 -0.000183527 0.000571334 11 6 -0.013999708 0.008117827 0.005652165 12 1 0.000810336 -0.000325270 -0.000488395 13 1 0.000863929 -0.000317676 -0.000222626 14 6 -0.013992718 -0.008132809 0.005649977 15 1 0.000865264 0.000321919 -0.000224183 16 1 0.000798660 0.000322802 -0.000485177 ------------------------------------------------------------------- Cartesian Forces: Max 0.015792071 RMS 0.005060877 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 = 0.000020150 at pt 45 Maximum DWI gradient std dev = 0.028369163 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236971 -0.694500 -0.285903 2 6 0 -0.317335 -1.401624 0.505597 3 1 0 -0.229254 -2.475406 0.399424 4 6 0 -1.238182 0.692593 -0.285772 5 6 0 -0.319619 1.401127 0.505689 6 1 0 -0.064793 -1.049314 1.502092 7 1 0 -0.233328 2.475066 0.399689 8 1 0 -0.066192 1.049045 1.502041 9 1 0 -1.832646 1.226893 -1.025629 10 1 0 -1.830381 -1.229684 -1.025967 11 6 0 1.450852 0.707964 -0.237201 12 1 0 2.031639 1.242812 0.504920 13 1 0 1.339589 1.237972 -1.176272 14 6 0 1.452097 -0.705718 -0.236861 15 1 0 1.342025 -1.236377 -1.175710 16 1 0 2.033750 -1.239138 0.505613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404360 0.000000 3 H 2.157960 1.082607 0.000000 4 C 1.387093 2.420737 3.394649 0.000000 5 C 2.420703 2.802752 3.879042 1.404347 0.000000 6 H 2.167215 1.086693 1.810155 2.758177 2.657521 7 H 3.394625 3.879046 4.950474 2.157962 1.082602 8 H 2.758153 2.657395 3.696499 2.167232 1.086694 9 H 2.143309 3.398518 4.278862 1.089153 2.159756 10 H 1.089152 2.159760 2.479349 2.143300 3.398461 11 C 3.032106 2.851069 3.655392 2.689516 2.041306 12 H 3.881029 3.537049 4.352919 3.408763 2.356582 13 H 3.341536 3.541405 4.328194 2.781246 2.368245 14 C 2.689538 2.041180 2.522616 3.032370 2.851167 15 H 2.781476 2.368032 2.546597 3.342212 3.541835 16 H 3.408922 2.356693 2.580857 3.881162 3.536856 6 7 8 9 10 6 H 0.000000 7 H 3.696614 0.000000 8 H 2.098359 1.810152 0.000000 9 H 3.833510 2.479372 3.088868 0.000000 10 H 3.088838 4.278813 3.833509 2.456577 0.000000 11 C 2.900060 2.522844 2.332964 3.416469 3.891416 12 H 3.262395 2.580620 2.330813 4.156385 4.834464 13 H 3.791781 2.547180 3.030722 3.175829 4.020028 14 C 2.333018 3.655577 2.899685 3.891873 3.416415 15 H 3.030636 4.328791 3.791646 4.021040 3.175945 16 H 2.330855 4.352721 3.261657 4.834774 4.156602 11 12 13 14 15 11 C 0.000000 12 H 1.083568 0.000000 13 H 1.084039 1.818066 0.000000 14 C 1.413683 2.163995 2.161731 0.000000 15 H 2.161736 3.073510 2.474350 1.084045 0.000000 16 H 2.163967 2.481951 3.073545 1.083571 1.818059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259978 3.9383269 2.4886751 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406804538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000204 0.000000 0.000165 Rot= 1.000000 0.000001 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107298927700 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004042388 0.010441093 -0.005161777 2 6 0.032888957 0.007880400 -0.007420548 3 1 0.000490298 0.000407109 -0.000359706 4 6 -0.004019523 -0.010452857 -0.005166989 5 6 0.032897711 -0.007829718 -0.007419611 6 1 -0.002352751 -0.000872551 0.001117832 7 1 0.000493823 -0.000407083 -0.000362797 8 1 -0.002359422 0.000870899 0.001119946 9 1 -0.001040625 0.000451300 0.001252423 10 1 -0.001043451 -0.000454017 0.001255325 11 6 -0.029486366 0.016236121 0.012079834 12 1 0.001763258 -0.000646181 -0.000962219 13 1 0.001761048 -0.000634283 -0.000541066 14 6 -0.029469955 -0.016276379 0.012071920 15 1 0.001762259 0.000639587 -0.000542524 16 1 0.001757127 0.000646560 -0.000960044 ------------------------------------------------------------------- Cartesian Forces: Max 0.032897711 RMS 0.010506054 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 = 0.000013461 at pt 17 Maximum DWI gradient std dev = 0.010491671 at pt 17 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239077 -0.689146 -0.288628 2 6 0 -0.299962 -1.397515 0.501570 3 1 0 -0.226225 -2.473060 0.397192 4 6 0 -1.240277 0.687233 -0.288500 5 6 0 -0.302242 1.397045 0.501661 6 1 0 -0.079292 -1.054646 1.509624 7 1 0 -0.230280 2.472722 0.397442 8 1 0 -0.080724 1.054362 1.509589 9 1 0 -1.839575 1.229948 -1.017609 10 1 0 -1.837324 -1.232757 -1.017932 11 6 0 1.435247 0.716474 -0.230770 12 1 0 2.043059 1.238936 0.499257 13 1 0 1.350468 1.234138 -1.180074 14 6 0 1.436502 -0.714249 -0.230433 15 1 0 1.352913 -1.232512 -1.179522 16 1 0 2.045135 -1.235255 0.499960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417088 0.000000 3 H 2.163001 1.083111 0.000000 4 C 1.376379 2.419623 3.389090 0.000000 5 C 2.419589 2.794561 3.872262 1.417074 0.000000 6 H 2.170807 1.087394 1.808588 2.759579 2.660167 7 H 3.389066 3.872264 4.945784 2.163002 1.083106 8 H 2.759563 2.660050 3.701528 2.170822 1.087391 9 H 2.138909 3.403216 4.279817 1.088714 2.167832 10 H 1.088713 2.167836 2.477210 2.138901 3.403160 11 C 3.021774 2.831292 3.650747 2.676306 2.004620 12 H 3.887246 3.527127 4.351894 3.421291 2.350626 13 H 3.346556 3.532342 4.326320 2.793916 2.363519 14 C 2.676329 2.004491 2.500398 3.022030 2.831388 15 H 2.794163 2.363322 2.553167 3.347233 3.532773 16 H 3.421426 2.350704 2.588783 3.887359 3.526923 6 7 8 9 10 6 H 0.000000 7 H 3.701631 0.000000 8 H 2.109009 1.808585 0.000000 9 H 3.834693 2.477233 3.084010 0.000000 10 H 3.083981 4.279771 3.834699 2.462706 0.000000 11 C 2.908550 2.500607 2.332635 3.406939 3.889581 12 H 3.284165 2.588565 2.359088 4.168431 4.844430 13 H 3.810147 2.553705 3.052035 3.194180 4.034089 14 C 2.332659 3.650914 2.908202 3.890017 3.406896 15 H 3.051942 4.326900 3.810043 4.035084 3.194326 16 H 2.359075 4.351680 3.283440 4.844710 4.168632 11 12 13 14 15 11 C 0.000000 12 H 1.084132 0.000000 13 H 1.084593 1.816551 0.000000 14 C 1.430724 2.171472 2.169201 0.000000 15 H 2.169206 3.066375 2.466651 1.084598 0.000000 16 H 2.171445 2.474192 3.066427 1.084138 1.816545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372420 3.9731663 2.5035678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270564081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100379843294 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004988429 0.012403209 -0.006879011 2 6 0.046256984 0.011457359 -0.011341889 3 1 0.000731501 0.000572826 -0.000531855 4 6 -0.004962520 -0.012416156 -0.006884726 5 6 0.046269902 -0.011384850 -0.011345326 6 1 -0.003171285 -0.001237641 0.001419478 7 1 0.000735468 -0.000572517 -0.000534798 8 1 -0.003177115 0.001233793 0.001422648 9 1 -0.001584593 0.000712808 0.001895709 10 1 -0.001587151 -0.000716680 0.001898507 11 6 -0.041962585 0.021909057 0.017449070 12 1 0.002374751 -0.000977083 -0.001338752 13 1 0.002316750 -0.000960983 -0.000664879 14 6 -0.041937475 -0.021969369 0.017439828 15 1 0.002318113 0.000967475 -0.000666738 16 1 0.002367684 0.000978752 -0.001337266 ------------------------------------------------------------------- Cartesian Forces: Max 0.046269902 RMS 0.014730208 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 = 0.000021086 at pt 28 Maximum DWI gradient std dev = 0.006504453 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78381 # 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 -1.240826 -0.684799 -0.291153 2 6 0 -0.282495 -1.393129 0.497091 3 1 0 -0.222710 -2.470495 0.394691 4 6 0 -1.242017 0.682882 -0.291027 5 6 0 -0.284770 1.392687 0.497181 6 1 0 -0.093050 -1.060080 1.515892 7 1 0 -0.226748 2.470158 0.394928 8 1 0 -0.094505 1.059779 1.515870 9 1 0 -1.846956 1.233337 -1.008832 10 1 0 -1.844715 -1.236163 -1.009145 11 6 0 1.419288 0.724533 -0.224088 12 1 0 2.053517 1.234525 0.493523 13 1 0 1.360389 1.229777 -1.183021 14 6 0 1.420552 -0.722331 -0.223754 15 1 0 1.362840 -1.228124 -1.182477 16 1 0 2.055562 -1.230836 0.494231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428796 0.000000 3 H 2.166946 1.083872 0.000000 4 C 1.367681 2.419015 3.384226 0.000000 5 C 2.418979 2.785817 3.865040 1.428782 0.000000 6 H 2.173393 1.088470 1.806426 2.760978 2.662818 7 H 3.384201 3.865040 4.940655 2.166948 1.083867 8 H 2.760967 2.662707 3.706254 2.173411 1.088465 9 H 2.135814 3.407883 4.280937 1.088208 2.175752 10 H 1.088207 2.175756 2.474920 2.135806 3.407828 11 C 3.011133 2.810810 3.645168 2.662473 1.967351 12 H 3.892585 3.515897 4.349500 3.432255 2.343633 13 H 3.350724 3.521574 4.322892 2.804865 2.357152 14 C 2.662497 1.967221 2.477673 3.011383 2.810903 15 H 2.805127 2.356969 2.558303 3.351404 3.522005 16 H 3.432370 2.343685 2.595609 3.892683 3.515684 6 7 8 9 10 6 H 0.000000 7 H 3.706349 0.000000 8 H 2.119860 1.806425 0.000000 9 H 3.835386 2.474944 3.078203 0.000000 10 H 3.078172 4.280894 3.835399 2.469500 0.000000 11 C 2.915397 2.477867 2.330539 3.397507 3.887718 12 H 3.304270 2.595404 2.385315 4.179804 4.853712 13 H 3.826234 2.558803 3.070770 3.212074 4.047688 14 C 2.330544 3.645320 2.915066 3.888136 3.397474 15 H 3.070676 4.323458 3.826151 4.048670 3.212244 16 H 2.385264 4.349272 3.303551 4.853967 4.179991 11 12 13 14 15 11 C 0.000000 12 H 1.085037 0.000000 13 H 1.085493 1.814180 0.000000 14 C 1.446865 2.178168 2.175900 0.000000 15 H 2.175905 3.057884 2.457902 1.085498 0.000000 16 H 2.178140 2.465362 3.057950 1.085043 1.814173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499088 4.0104295 2.5189253 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346582267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000110 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) = 0.916061627688E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-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 -0.004814294 0.011839462 -0.007524513 2 6 0.054794933 0.014283950 -0.014759498 3 1 0.001002398 0.000721294 -0.000700760 4 6 -0.004789830 -0.011852126 -0.007530366 5 6 0.054812815 -0.014197968 -0.014765330 6 1 -0.003502780 -0.001460556 0.001368508 7 1 0.001006628 -0.000720534 -0.000703593 8 1 -0.003508432 0.001455947 0.001371562 9 1 -0.001974956 0.000924675 0.002426370 10 1 -0.001977052 -0.000929316 0.002429056 11 6 -0.050519824 0.024434446 0.021338647 12 1 0.002532560 -0.001269830 -0.001561536 13 1 0.002451007 -0.001249059 -0.000576732 14 6 -0.050490448 -0.024508022 0.021327036 15 1 0.002452264 0.001256149 -0.000578742 16 1 0.002525011 0.001271488 -0.001560110 ------------------------------------------------------------------- Cartesian Forces: Max 0.054812815 RMS 0.017435928 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 = 0.000018828 at pt 45 Maximum DWI gradient std dev = 0.004531583 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04507 # 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 -1.242188 -0.681380 -0.293455 2 6 0 -0.264987 -1.388458 0.492138 3 1 0 -0.218562 -2.467690 0.391852 4 6 0 -1.243371 0.679459 -0.293331 5 6 0 -0.267256 1.388044 0.492226 6 1 0 -0.105763 -1.065501 1.520779 7 1 0 -0.222585 2.467357 0.392079 8 1 0 -0.107238 1.065182 1.520768 9 1 0 -1.854658 1.237024 -0.999310 10 1 0 -1.852423 -1.239868 -0.999613 11 6 0 1.402997 0.732064 -0.217158 12 1 0 2.062700 1.229628 0.487863 13 1 0 1.369078 1.224940 -1.185018 14 6 0 1.404270 -0.729887 -0.216828 15 1 0 1.371533 -1.223261 -1.184482 16 1 0 2.064718 -1.225934 0.488576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439457 0.000000 3 H 2.169875 1.084875 0.000000 4 C 1.360840 2.418777 3.379979 0.000000 5 C 2.418739 2.776503 3.857348 1.439442 0.000000 6 H 2.174961 1.089842 1.803701 2.762251 2.665311 7 H 3.379954 3.857346 4.935049 2.169878 1.084869 8 H 2.762244 2.665205 3.710530 2.174979 1.089837 9 H 2.133923 3.412423 4.282178 1.087638 2.183422 10 H 1.087638 2.183427 2.472493 2.133916 3.412369 11 C 3.000107 2.789603 3.638513 2.647987 1.929579 12 H 3.896754 3.503216 4.345520 3.441375 2.335339 13 H 3.353751 3.508970 4.317712 2.813813 2.348901 14 C 2.648011 1.929448 2.454391 3.000353 2.789693 15 H 2.814089 2.348732 2.561608 3.354432 3.509400 16 H 3.441473 2.335370 2.600900 3.896839 3.502998 6 7 8 9 10 6 H 0.000000 7 H 3.710619 0.000000 8 H 2.130683 1.803701 0.000000 9 H 3.835506 2.472518 3.071449 0.000000 10 H 3.071417 4.282137 3.835525 2.476894 0.000000 11 C 2.920278 2.454572 2.326406 3.388076 3.885680 12 H 3.322163 2.600707 2.408852 4.190159 4.862015 13 H 3.839611 2.562075 3.086472 3.229103 4.060507 14 C 2.326396 3.638653 2.919961 3.886082 3.388050 15 H 3.086378 4.318265 3.839546 4.061477 3.229295 16 H 2.408769 4.345280 3.321449 4.862250 4.190333 11 12 13 14 15 11 C 0.000000 12 H 1.086201 0.000000 13 H 1.086660 1.810985 0.000000 14 C 1.461952 2.183992 2.181737 0.000000 15 H 2.181743 3.048133 2.448202 1.086666 0.000000 16 H 2.183962 2.455563 3.048215 1.086208 1.810977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643646 4.0504257 2.5349054 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5672244589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817291318683E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003926302 0.010024241 -0.007429198 2 6 0.059506049 0.016381248 -0.017601365 3 1 0.001282546 0.000845859 -0.000862871 4 6 -0.003905275 -0.010035553 -0.007435007 5 6 0.059528778 -0.016288165 -0.017609048 6 1 -0.003463583 -0.001559566 0.001104779 7 1 0.001286891 -0.000844598 -0.000865584 8 1 -0.003469075 0.001554944 0.001107580 9 1 -0.002219265 0.001082407 0.002843450 10 1 -0.002220882 -0.001087521 0.002845976 11 6 -0.055851288 0.024681169 0.023963716 12 1 0.002362123 -0.001497809 -0.001640543 13 1 0.002277244 -0.001474249 -0.000365096 14 6 -0.055820569 -0.024762712 0.023949586 15 1 0.002278193 0.001481363 -0.000367173 16 1 0.002354415 0.001498942 -0.001639204 ------------------------------------------------------------------- Cartesian Forces: Max 0.059528778 RMS 0.018978040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014007 at pt 45 Maximum DWI gradient std dev = 0.003305002 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30633 # 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 -1.243158 -0.678751 -0.295534 2 6 0 -0.247491 -1.383531 0.486720 3 1 0 -0.213699 -2.464652 0.388628 4 6 0 -1.244336 0.676828 -0.295412 5 6 0 -0.249753 1.383144 0.486805 6 1 0 -0.117217 -1.070818 1.524261 7 1 0 -0.217707 2.464324 0.388847 8 1 0 -0.118710 1.070484 1.524259 9 1 0 -1.862574 1.240970 -0.989044 10 1 0 -1.860344 -1.243832 -0.989339 11 6 0 1.386422 0.739038 -0.209996 12 1 0 2.070414 1.224318 0.482422 13 1 0 1.376347 1.219689 -1.186050 14 6 0 1.387704 -0.736885 -0.209671 15 1 0 1.378805 -1.217987 -1.185521 16 1 0 2.072405 -1.220620 0.483139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449133 0.000000 3 H 2.171936 1.086087 0.000000 4 C 1.355579 2.418782 3.376243 0.000000 5 C 2.418743 2.766676 3.849217 1.449117 0.000000 6 H 2.175571 1.091445 1.800484 2.763307 2.667547 7 H 3.376218 3.849215 4.928977 2.171939 1.086081 8 H 2.763305 2.667445 3.714278 2.175592 1.091440 9 H 2.133064 3.416779 4.283504 1.087015 2.190784 10 H 1.087014 2.190789 2.469946 2.133057 3.416725 11 C 2.988667 2.767740 3.630753 2.632879 1.891421 12 H 3.899570 3.489066 4.339870 3.448527 2.325601 13 H 3.355429 3.494534 4.310711 2.820624 2.338667 14 C 2.632905 1.891290 2.430563 2.988908 2.767827 15 H 2.820912 2.338511 2.562849 3.356112 3.494962 16 H 3.448610 2.325612 2.604385 3.899644 3.488842 6 7 8 9 10 6 H 0.000000 7 H 3.714362 0.000000 8 H 2.141302 1.800486 0.000000 9 H 3.835014 2.469973 3.063792 0.000000 10 H 3.063757 4.283464 3.835038 2.484803 0.000000 11 C 2.923038 2.430731 2.320112 3.378583 3.883379 12 H 3.337485 2.604202 2.429271 4.199272 4.869158 13 H 3.850057 2.563284 3.098909 3.244977 4.072321 14 C 2.320090 3.630882 2.922735 3.883766 3.378564 15 H 3.098816 4.311252 3.850008 4.073280 3.245188 16 H 2.429161 4.339622 3.336776 4.869375 4.199434 11 12 13 14 15 11 C 0.000000 12 H 1.087559 0.000000 13 H 1.088030 1.807083 0.000000 14 C 1.475923 2.188927 2.186693 0.000000 15 H 2.186699 3.037303 2.437677 1.088036 0.000000 16 H 2.188897 2.444939 3.037400 1.087567 1.807074 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807900 4.0932523 2.5515745 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264807310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712850396143E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 -0.002720101 0.007924302 -0.006934178 2 6 0.061458608 0.017763958 -0.019814284 3 1 0.001546233 0.000937939 -0.001011819 4 6 -0.002702803 -0.007933776 -0.006939882 5 6 0.061485785 -0.017668387 -0.019823492 6 1 -0.003188195 -0.001569601 0.000747120 7 1 0.001550568 -0.000936195 -0.001014397 8 1 -0.003193461 0.001565410 0.000749595 9 1 -0.002347636 0.001189614 0.003164006 10 1 -0.002348816 -0.001194967 0.003166348 11 6 -0.058702478 0.023572792 0.025578096 12 1 0.002000010 -0.001655349 -0.001606118 13 1 0.001920640 -0.001633145 -0.000107778 14 6 -0.058671963 -0.023658218 0.025561589 15 1 0.001921186 0.001639890 -0.000109877 16 1 0.001992426 0.001655734 -0.001604930 ------------------------------------------------------------------- Cartesian Forces: Max 0.061485785 RMS 0.019695249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010190 at pt 45 Maximum DWI gradient std dev = 0.002476517 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56759 # 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 -1.243751 -0.676757 -0.297404 2 6 0 -0.230057 -1.378394 0.480862 3 1 0 -0.208092 -2.461411 0.384988 4 6 0 -1.244925 0.674831 -0.297283 5 6 0 -0.232310 1.378034 0.480944 6 1 0 -0.127295 -1.075979 1.526393 7 1 0 -0.212086 2.461090 0.385198 8 1 0 -0.128805 1.075632 1.526399 9 1 0 -1.870629 1.245133 -0.978023 10 1 0 -1.868403 -1.248013 -0.978310 11 6 0 1.369621 0.745455 -0.202625 12 1 0 2.076576 1.218672 0.477324 13 1 0 1.382113 1.214088 -1.186167 14 6 0 1.370912 -0.743326 -0.202305 15 1 0 1.384572 -1.212364 -1.185645 16 1 0 2.078542 -1.214974 0.478045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457932 0.000000 3 H 2.173301 1.087474 0.000000 4 C 1.351589 2.418925 3.372912 0.000000 5 C 2.418885 2.756430 3.840721 1.457916 0.000000 6 H 2.175335 1.093229 1.796873 2.764096 2.669489 7 H 3.372886 3.840718 4.922503 2.173305 1.087467 8 H 2.764096 2.669391 3.717497 2.175357 1.093223 9 H 2.133045 3.420924 4.284892 1.086351 2.197803 10 H 1.086351 2.197808 2.467296 2.133039 3.420869 11 C 2.976807 2.745334 3.621941 2.617212 1.853000 12 H 3.900952 3.473517 4.332580 3.453714 2.314382 13 H 3.355645 3.478367 4.301927 2.825285 2.326478 14 C 2.617239 1.852871 2.406239 2.977044 2.745418 15 H 2.825584 2.326336 2.561950 3.356329 3.478792 16 H 3.453784 2.314377 2.605948 3.901016 3.473289 6 7 8 9 10 6 H 0.000000 7 H 3.717576 0.000000 8 H 2.151612 1.796877 0.000000 9 H 3.833911 2.467324 3.055292 0.000000 10 H 3.055256 4.284855 3.833940 2.493147 0.000000 11 C 2.923676 2.406395 2.311671 3.368997 3.880773 12 H 3.350077 2.605775 2.446370 4.207038 4.875065 13 H 3.857551 2.562356 3.108063 3.259543 4.083013 14 C 2.311640 3.622061 2.923385 3.881147 3.368984 15 H 3.107972 4.302456 3.857515 4.083960 3.259770 16 H 2.446236 4.332325 3.349374 4.875265 4.207188 11 12 13 14 15 11 C 0.000000 12 H 1.089059 0.000000 13 H 1.089554 1.802638 0.000000 14 C 1.488781 2.193010 2.190794 0.000000 15 H 2.190800 3.025603 2.426453 1.089561 0.000000 16 H 2.192980 2.433646 3.025716 1.089067 1.802628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992225 4.1388657 2.5689323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125974824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606535862308E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 -0.001442039 0.006010808 -0.006252459 2 6 0.061344267 0.018449399 -0.021365859 3 1 0.001772444 0.000992359 -0.001143026 4 6 -0.001427974 -0.006018331 -0.006258053 5 6 0.061375330 -0.018354818 -0.021376368 6 1 -0.002779632 -0.001521806 0.000372097 7 1 0.001776668 -0.000990197 -0.001145460 8 1 -0.002784593 0.001518280 0.000374206 9 1 -0.002387324 0.001251558 0.003402990 10 1 -0.002388138 -0.001256971 0.003405137 11 6 -0.059565302 0.021702941 0.026347101 12 1 0.001547638 -0.001745687 -0.001488414 13 1 0.001476903 -0.001730824 0.000144559 14 6 -0.059535678 -0.021788957 0.026328520 15 1 0.001477019 0.001736967 0.000142456 16 1 0.001540412 0.001745278 -0.001487428 ------------------------------------------------------------------- Cartesian Forces: Max 0.061375330 RMS 0.019788389 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= -0.0038915402 Current lowest Hessian eigenvalue = 0.0003091050 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001967722 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82886 # 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 -1.243988 -0.675250 -0.299083 2 6 0 -0.212725 -1.373104 0.474597 3 1 0 -0.201746 -2.458015 0.380899 4 6 0 -1.245159 0.673322 -0.298963 5 6 0 -0.214969 1.372771 0.474677 6 1 0 -0.135965 -1.080976 1.527277 7 1 0 -0.205725 2.457701 0.381101 8 1 0 -0.137491 1.080618 1.527290 9 1 0 -1.878785 1.249483 -0.966206 10 1 0 -1.876560 -1.252382 -0.966486 11 6 0 1.352652 0.751335 -0.195069 12 1 0 2.081191 1.212755 0.472665 13 1 0 1.386372 1.208182 -1.185456 14 6 0 1.353952 -0.749230 -0.194754 15 1 0 1.388831 -1.206438 -1.184941 16 1 0 2.083133 -1.209059 0.473389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465976 0.000000 3 H 2.174142 1.089005 0.000000 4 C 1.348573 2.419128 3.369896 0.000000 5 C 2.419086 2.745876 3.831956 1.465960 0.000000 6 H 2.174377 1.095155 1.792971 2.764602 2.671157 7 H 3.369870 3.831952 4.915717 2.174147 1.088997 8 H 2.764606 2.671062 3.720250 2.174400 1.095149 9 H 2.133687 3.424855 4.286338 1.085659 2.204456 10 H 1.085659 2.204460 2.464549 2.133681 3.424801 11 C 2.964541 2.722517 3.612176 2.601057 1.814436 12 H 3.900894 3.456692 4.323745 3.457022 2.301729 13 H 3.354366 3.460625 4.291454 2.827878 2.312449 14 C 2.601086 1.814311 2.381494 2.964775 2.722597 15 H 2.828187 2.312321 2.558952 3.355050 3.461044 16 H 3.457080 2.301711 2.605593 3.900950 3.456460 6 7 8 9 10 6 H 0.000000 7 H 3.720325 0.000000 8 H 2.161594 1.792976 0.000000 9 H 3.832221 2.464580 3.046004 0.000000 10 H 3.045965 4.286303 3.832254 2.501866 0.000000 11 C 2.922296 2.381638 2.301189 3.359314 3.877857 12 H 3.359939 2.605429 2.460131 4.213443 4.879739 13 H 3.862210 2.559330 3.114068 3.272770 4.092560 14 C 2.301151 3.612285 2.922016 3.878218 3.359306 15 H 3.113980 4.291971 3.862186 4.093496 3.273013 16 H 2.459976 4.323485 3.359241 4.879924 4.213583 11 12 13 14 15 11 C 0.000000 12 H 1.090663 0.000000 13 H 1.091198 1.797820 0.000000 14 C 1.500565 2.196295 2.194084 0.000000 15 H 2.194090 3.013224 2.414621 1.091205 0.000000 16 H 2.196265 2.421815 3.013353 1.090671 1.797810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195991 4.1871435 2.5869332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247551469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501298997527E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227272 0.004439970 -0.005496502 2 6 0.059536861 0.018450045 -0.022229603 3 1 0.001945634 0.001005971 -0.001253493 4 6 -0.000215686 -0.004445638 -0.005501995 5 6 0.059571116 -0.018359292 -0.022241210 6 1 -0.002310333 -0.001440491 0.000025418 7 1 0.001949659 -0.001003488 -0.001255774 8 1 -0.002314916 0.001437726 0.000027141 9 1 -0.002358874 0.001273215 0.003569132 10 1 -0.002359402 -0.001278548 0.003571085 11 6 -0.058707239 0.019394546 0.026354729 12 1 0.001074328 -0.001775004 -0.001312926 13 1 0.001013782 -0.001774706 0.000361899 14 6 -0.058678784 -0.019478317 0.026334479 15 1 0.001013488 0.001780135 0.000359805 16 1 0.001067636 0.001773876 -0.001312183 ------------------------------------------------------------------- Cartesian Forces: Max 0.059571116 RMS 0.019354813 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001660965 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09013 # 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 -1.243892 -0.674108 -0.300592 2 6 0 -0.195531 -1.367723 0.467957 3 1 0 -0.194671 -2.454517 0.376313 4 6 0 -1.245059 0.672178 -0.300475 5 6 0 -0.197765 1.367415 0.468033 6 1 0 -0.143260 -1.085840 1.527034 7 1 0 -0.198638 2.454212 0.376507 8 1 0 -0.144802 1.085473 1.527053 9 1 0 -1.887041 1.254006 -0.953507 10 1 0 -1.884817 -1.256923 -0.953781 11 6 0 1.335565 0.756699 -0.187346 12 1 0 2.084320 1.206612 0.468517 13 1 0 1.389183 1.201986 -1.184020 14 6 0 1.336873 -0.754619 -0.187037 15 1 0 1.391641 -1.200225 -1.183513 16 1 0 2.086240 -1.202921 0.469243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473374 0.000000 3 H 2.174608 1.090652 0.000000 4 C 1.346286 2.419337 3.367132 0.000000 5 C 2.419293 2.735139 3.823034 1.473358 0.000000 6 H 2.172817 1.097194 1.788877 2.764847 2.672623 7 H 3.367106 3.823030 4.908731 2.174614 1.090644 8 H 2.764853 2.672532 3.722663 2.172841 1.097187 9 H 2.134844 3.428589 4.287852 1.084950 2.210722 10 H 1.084949 2.210725 2.461702 2.134838 3.428535 11 C 2.951886 2.699416 3.601561 2.584485 1.775837 12 H 3.899440 3.438739 4.313487 3.458574 2.287744 13 H 3.351605 3.441475 4.279398 2.828530 2.296748 14 C 2.584516 1.775719 2.356405 2.952116 2.699492 15 H 2.828848 2.296634 2.553957 3.352288 3.441887 16 H 3.458622 2.287715 2.603399 3.899489 3.438503 6 7 8 9 10 6 H 0.000000 7 H 3.722734 0.000000 8 H 2.171314 1.788882 0.000000 9 H 3.829978 2.461735 3.035948 0.000000 10 H 3.035908 4.287820 3.830015 2.510930 0.000000 11 C 2.919071 2.356535 2.288830 3.349553 3.874656 12 H 3.367182 2.603242 2.470660 4.218543 4.883236 13 H 3.864240 2.554308 3.117147 3.284735 4.101015 14 C 2.288786 3.601662 2.918802 3.875006 3.349552 15 H 3.117062 4.279902 3.864226 4.101939 3.284992 16 H 2.470486 4.313222 3.366491 4.883407 4.218674 11 12 13 14 15 11 C 0.000000 12 H 1.092342 0.000000 13 H 1.092939 1.792795 0.000000 14 C 1.511318 2.198830 2.196591 0.000000 15 H 2.196598 3.000312 2.402212 1.092945 0.000000 16 H 2.198802 2.409534 3.000457 1.092350 1.792785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418022 4.2379383 2.6055054 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616569501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399726966859E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000849765 0.003216929 -0.004719552 2 6 0.056199004 0.017763109 -0.022371435 3 1 0.002054219 0.000976502 -0.001341125 4 6 0.000859624 -0.003220956 -0.004724953 5 6 0.056235553 -0.017678706 -0.022383899 6 1 -0.001830502 -0.001343996 -0.000266346 7 1 0.002057962 -0.000973814 -0.001343243 8 1 -0.001834646 0.001341992 -0.000265013 9 1 -0.002276741 0.001257953 0.003665191 10 1 -0.002277069 -0.001263090 0.003666952 11 6 -0.056233939 0.016802879 0.025625916 12 1 0.000626667 -0.001749540 -0.001100088 13 1 0.000578481 -0.001771441 0.000527387 14 6 -0.056206846 -0.016881787 0.025604506 15 1 0.000577824 0.001776132 0.000525313 16 1 0.000620641 0.001747835 -0.001099612 ------------------------------------------------------------------- Cartesian Forces: Max 0.056235553 RMS 0.018427724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489150 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35141 # 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 -1.243475 -0.673232 -0.301953 2 6 0 -0.178513 -1.362318 0.460962 3 1 0 -0.186870 -2.450982 0.371148 4 6 0 -1.244639 0.671301 -0.301837 5 6 0 -0.180735 1.362036 0.461033 6 1 0 -0.149261 -1.090654 1.525787 7 1 0 -0.190822 2.450687 0.371334 8 1 0 -0.150818 1.090282 1.525810 9 1 0 -1.895446 1.258704 -0.939772 10 1 0 -1.893223 -1.261640 -0.940040 11 6 0 1.318406 0.761559 -0.179470 12 1 0 2.086056 1.200257 0.464935 13 1 0 1.390643 1.195479 -1.181966 14 6 0 1.319722 -0.759503 -0.179168 15 1 0 1.393098 -1.193701 -1.181467 16 1 0 2.087955 -1.196573 0.465662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480211 0.000000 3 H 2.174828 1.092394 0.000000 4 C 1.344533 2.419524 3.364586 0.000000 5 C 2.419479 2.724356 3.814082 1.480196 0.000000 6 H 2.170756 1.099323 1.784684 2.764878 2.674020 7 H 3.364560 3.814079 4.901671 2.174834 1.092387 8 H 2.764887 2.673933 3.724928 2.170780 1.099316 9 H 2.136411 3.432152 4.289465 1.084229 2.216567 10 H 1.084229 2.216568 2.458738 2.136405 3.432099 11 C 2.938854 2.676149 3.590189 2.567552 1.737309 12 H 3.896647 3.419808 4.301922 3.458507 2.272560 13 H 3.347400 3.421080 4.265839 2.827385 2.279565 14 C 2.567587 1.737199 2.331045 2.939081 2.676221 15 H 2.827712 2.279466 2.547090 3.348080 3.421484 16 H 3.458546 2.272525 2.599481 3.896690 3.419569 6 7 8 9 10 6 H 0.000000 7 H 3.724995 0.000000 8 H 2.180937 1.784690 0.000000 9 H 3.827222 2.458773 3.025094 0.000000 10 H 3.025053 4.289434 3.827262 2.520345 0.000000 11 C 2.914215 2.331161 2.274788 3.339769 3.871223 12 H 3.371992 2.599329 2.478136 4.222437 4.885648 13 H 3.863889 2.547415 3.117567 3.295609 4.108496 14 C 2.274741 3.590281 2.913956 3.871560 3.339774 15 H 3.117486 4.266329 3.863885 4.109407 3.295878 16 H 2.477947 4.301654 3.371308 4.885806 4.222560 11 12 13 14 15 11 C 0.000000 12 H 1.094075 0.000000 13 H 1.094762 1.787709 0.000000 14 C 1.521062 2.200635 2.198314 0.000000 15 H 2.198322 2.986950 2.389181 1.094768 0.000000 16 H 2.200609 2.396831 2.987111 1.094083 1.787699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656892 4.2911103 2.6245608 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218513287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304338560469E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001742081 0.002289018 -0.003941736 2 6 0.051357957 0.016365712 -0.021743416 3 1 0.002088669 0.000901725 -0.001404158 4 6 0.001750866 -0.002291692 -0.003947045 5 6 0.051395592 -0.016290041 -0.021756394 6 1 -0.001375294 -0.001246120 -0.000487975 7 1 0.002092050 -0.000898960 -0.001406099 8 1 -0.001378959 0.001244813 -0.000487020 9 1 -0.002150546 0.001206778 0.003688163 10 1 -0.002150762 -0.001211617 0.003689738 11 6 -0.052136043 0.013987923 0.024143680 12 1 0.000236501 -0.001673710 -0.000865694 13 1 0.000204140 -0.001725129 0.000631869 14 6 -0.052110668 -0.014059437 0.024121750 15 1 0.000203180 0.001729120 0.000629834 16 1 0.000231236 0.001671619 -0.000865497 ------------------------------------------------------------------- Cartesian Forces: Max 0.052136043 RMS 0.017000667 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431273 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61269 # 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 -1.242743 -0.672549 -0.303179 2 6 0 -0.161713 -1.356978 0.453615 3 1 0 -0.178305 -2.447489 0.365252 4 6 0 -1.243904 0.670618 -0.303065 5 6 0 -0.163922 1.356720 0.453682 6 1 0 -0.154083 -1.095573 1.523641 7 1 0 -0.182244 2.447206 0.365431 8 1 0 -0.155653 1.095196 1.523668 9 1 0 -1.904117 1.263601 -0.924730 10 1 0 -1.901895 -1.266557 -0.924992 11 6 0 1.301220 0.765901 -0.171446 12 1 0 2.086502 1.193669 0.461974 13 1 0 1.390868 1.188589 -1.179394 14 6 0 1.302545 -0.763868 -0.171151 15 1 0 1.393319 -1.186796 -1.178903 16 1 0 2.088380 -1.189993 0.462701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486542 0.000000 3 H 2.174911 1.094211 0.000000 4 C 1.343168 2.419679 3.362252 0.000000 5 C 2.419634 2.713699 3.805264 1.486527 0.000000 6 H 2.168272 1.101520 1.780486 2.764778 2.675565 7 H 3.362227 3.805261 4.894696 2.174918 1.094204 8 H 2.764789 2.675482 3.727339 2.168296 1.101514 9 H 2.138322 3.435585 4.291232 1.083503 2.221930 10 H 1.083503 2.221929 2.455625 2.138316 3.435532 11 C 2.925447 2.652827 3.578116 2.550306 1.698969 12 H 3.892570 3.400050 4.289142 3.456945 2.256338 13 H 3.341780 3.399579 4.250799 2.824583 2.261101 14 C 2.550345 1.698872 2.305477 2.925671 2.652892 15 H 2.824918 2.261018 2.538457 3.342458 3.399972 16 H 3.456978 2.256299 2.593965 3.892607 3.399808 6 7 8 9 10 6 H 0.000000 7 H 3.727402 0.000000 8 H 2.190769 1.780492 0.000000 9 H 3.823983 2.455663 3.013327 0.000000 10 H 3.013285 4.291203 3.824026 2.530159 0.000000 11 C 2.907974 2.305578 2.259275 3.330065 3.867644 12 H 3.374609 2.593817 2.482770 4.225267 4.887095 13 H 3.861433 2.538756 3.115604 3.305663 4.115186 14 C 2.259229 3.578200 2.907726 3.867970 3.330076 15 H 3.115529 4.251274 3.861436 4.116082 3.305945 16 H 2.482569 4.288871 3.373933 4.887241 4.225382 11 12 13 14 15 11 C 0.000000 12 H 1.095844 0.000000 13 H 1.096659 1.782700 0.000000 14 C 1.529770 2.201678 2.199191 0.000000 15 H 2.199199 2.973146 2.375386 1.096664 0.000000 16 H 2.201655 2.383663 2.973323 1.095851 1.782691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911055 4.3465461 2.6439930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038903173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217762370160E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002408747 0.001589738 -0.003163492 2 6 0.044956798 0.014215241 -0.020283325 3 1 0.002039333 0.000779095 -0.001440600 4 6 0.002416971 -0.001591405 -0.003168697 5 6 0.044993817 -0.014150622 -0.020296278 6 1 -0.000969991 -0.001157504 -0.000630319 7 1 0.002042264 -0.000776386 -0.001442346 8 1 -0.000973156 0.001156782 -0.000629711 9 1 -0.001985634 0.001117259 0.003628379 10 1 -0.001985833 -0.001121705 0.003629777 11 6 -0.046321993 0.010962190 0.021861372 12 1 -0.000073377 -0.001548745 -0.000621820 13 1 -0.000084931 -0.001635789 0.000670576 14 6 -0.046299067 -0.011023789 0.021839767 15 1 -0.000086131 0.001639155 0.000668611 16 1 -0.000077816 0.001546486 -0.000621893 ------------------------------------------------------------------- Cartesian Forces: Max 0.046321993 RMS 0.015042669 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509086 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87398 # 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 -1.241680 -0.672007 -0.304278 2 6 0 -0.145201 -1.351831 0.445892 3 1 0 -0.168874 -2.444154 0.358336 4 6 0 -1.242838 0.670075 -0.304166 5 6 0 -0.147395 1.351596 0.445954 6 1 0 -0.157872 -1.100874 1.520674 7 1 0 -0.172801 2.443883 0.358507 8 1 0 -0.159456 1.100495 1.520703 9 1 0 -1.913287 1.268748 -0.907903 10 1 0 -1.911066 -1.271725 -0.908159 11 6 0 1.284066 0.769665 -0.163262 12 1 0 2.085755 1.186780 0.459719 13 1 0 1.389989 1.181171 -1.176389 14 6 0 1.285399 -0.767654 -0.162976 15 1 0 1.392433 -1.179364 -1.175908 16 1 0 2.087614 -1.183114 0.460445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492375 0.000000 3 H 2.174965 1.096082 0.000000 4 C 1.342083 2.419814 3.360168 0.000000 5 C 2.419768 2.703428 3.796822 1.492363 0.000000 6 H 2.165414 1.103764 1.776387 2.764680 2.677638 7 H 3.360142 3.796820 4.888038 2.174973 1.096076 8 H 2.764693 2.677559 3.730378 2.165438 1.103758 9 H 2.140549 3.438943 4.293248 1.082779 2.226694 10 H 1.082780 2.226691 2.452311 2.140543 3.438891 11 C 2.911648 2.629566 3.565352 2.532788 1.660984 12 H 3.887236 3.379630 4.275197 3.453988 2.239266 13 H 3.334746 3.377085 4.234196 2.820242 2.241560 14 C 2.532833 1.660903 2.279765 2.911869 2.629623 15 H 2.820585 2.241495 2.528098 3.335418 3.377465 16 H 3.454016 2.239227 2.586965 3.887267 3.379383 6 7 8 9 10 6 H 0.000000 7 H 3.730437 0.000000 8 H 2.201370 1.776392 0.000000 9 H 3.820285 2.452351 3.000393 0.000000 10 H 3.000351 4.293221 3.820332 2.540474 0.000000 11 C 2.900645 2.279848 2.242529 3.320638 3.864067 12 H 3.375329 2.586818 2.484774 4.227226 4.887731 13 H 3.857169 2.528371 3.111525 3.315326 4.121360 14 C 2.242485 3.565426 2.900407 3.864381 3.320659 15 H 3.111456 4.234655 3.857179 4.122240 3.315619 16 H 2.484563 4.274924 3.374661 4.887863 4.227336 11 12 13 14 15 11 C 0.000000 12 H 1.097631 0.000000 13 H 1.098628 1.777912 0.000000 14 C 1.537320 2.201847 2.199061 0.000000 15 H 2.199071 2.958818 2.360537 1.098632 0.000000 16 H 2.201828 2.369894 2.959012 1.097637 1.777903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178719 4.4041636 2.6636516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2062456653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142835635632E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002797488 0.001056165 -0.002370287 2 6 0.036900415 0.011256426 -0.017919921 3 1 0.001893717 0.000605916 -0.001447465 4 6 0.002805523 -0.001057246 -0.002375372 5 6 0.036934394 -0.011205078 -0.017932018 6 1 -0.000633752 -0.001086869 -0.000687448 7 1 0.001896092 -0.000603403 -0.001448984 8 1 -0.000636423 0.001086586 -0.000687139 9 1 -0.001782655 0.000981756 0.003466371 10 1 -0.001782939 -0.000985713 0.003467604 11 6 -0.038649216 0.007731637 0.018715014 12 1 -0.000285093 -0.001371049 -0.000378041 13 1 -0.000268726 -0.001497374 0.000641507 14 6 -0.038630058 -0.007780829 0.018694874 15 1 -0.000270097 0.001500211 0.000639667 16 1 -0.000288668 0.001368862 -0.000378362 ------------------------------------------------------------------- Cartesian Forces: Max 0.038649216 RMS 0.012511870 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813512 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13525 # 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 -1.240246 -0.671567 -0.305232 2 6 0 -0.129111 -1.347118 0.437704 3 1 0 -0.158352 -2.441185 0.349789 4 6 0 -1.241400 0.669635 -0.305123 5 6 0 -0.131290 1.346906 0.437761 6 1 0 -0.160830 -1.107129 1.516910 7 1 0 -0.162267 2.440928 0.349952 8 1 0 -0.162428 1.106748 1.516940 9 1 0 -1.923429 1.274220 -0.888391 10 1 0 -1.921210 -1.277218 -0.888640 11 6 0 1.267055 0.772700 -0.154882 12 1 0 2.083894 1.179458 0.458340 13 1 0 1.388167 1.172961 -1.173022 14 6 0 1.268397 -0.770710 -0.154605 15 1 0 1.390604 -1.171139 -1.172551 16 1 0 2.085734 -1.175803 0.459064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497647 0.000000 3 H 2.175108 1.097982 0.000000 4 C 1.341202 2.419973 3.358437 0.000000 5 C 2.419929 2.694025 3.789209 1.497637 0.000000 6 H 2.162188 1.106022 1.772536 2.764837 2.680993 7 H 3.358412 3.789208 4.882114 2.175116 1.097977 8 H 2.764853 2.680918 3.734982 2.162212 1.106017 9 H 2.143105 3.442313 4.295674 1.082076 2.230633 10 H 1.082077 2.230627 2.448713 2.143099 3.442264 11 C 2.897425 2.606543 3.551835 2.515063 1.623671 12 H 3.880624 3.358780 4.260106 3.449692 2.221599 13 H 3.326244 3.353710 4.215771 2.814464 2.221177 14 C 2.515116 1.623609 2.253999 2.897641 2.606591 15 H 2.814815 2.221131 2.515909 3.326909 3.354074 16 H 3.449717 2.221563 2.578576 3.880649 3.358528 6 7 8 9 10 6 H 0.000000 7 H 3.735036 0.000000 8 H 2.213878 1.772540 0.000000 9 H 3.816156 2.448753 2.985765 0.000000 10 H 2.985723 4.295649 3.816206 2.551439 0.000000 11 C 2.892663 2.254064 2.224859 3.311910 3.860778 12 H 3.374586 2.578428 2.484327 4.228629 4.887788 13 H 3.851485 2.516154 3.105580 3.325348 4.127497 14 C 2.224821 3.551900 2.892434 3.861079 3.311941 15 H 3.105518 4.216212 3.851499 4.128358 3.325653 16 H 2.484110 4.259830 3.373926 4.887907 4.228734 11 12 13 14 15 11 C 0.000000 12 H 1.099417 0.000000 13 H 1.100676 1.773533 0.000000 14 C 1.543410 2.200884 2.197584 0.000000 15 H 2.197595 2.943767 2.344102 1.100678 0.000000 16 H 2.200870 2.355262 2.943977 1.099423 1.773526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456969 4.4638717 2.6832479 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5265600310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825993349721E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002820671 0.000633402 -0.001529764 2 6 0.027131850 0.007445865 -0.014592439 3 1 0.001632264 0.000380945 -0.001419217 4 6 0.002828713 -0.000634424 -0.001534682 5 6 0.027159377 -0.007409711 -0.014602458 6 1 -0.000382211 -0.001042061 -0.000655795 7 1 0.001633949 -0.000378776 -0.001420454 8 1 -0.000384430 0.001042036 -0.000655711 9 1 -0.001534369 0.000783456 0.003165038 10 1 -0.001534851 -0.000786809 0.003166132 11 6 -0.028980543 0.004357419 0.014646848 12 1 -0.000382807 -0.001129647 -0.000143418 13 1 -0.000326721 -0.001294041 0.000545881 14 6 -0.028967205 -0.004391886 0.014629720 15 1 -0.000328186 0.001296445 0.000544261 16 1 -0.000385501 0.001127787 -0.000143942 ------------------------------------------------------------------- Cartesian Forces: Max 0.028980543 RMS 0.009380344 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002625479 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39647 # 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 -1.238367 -0.671207 -0.305936 2 6 0 -0.113800 -1.343445 0.428797 3 1 0 -0.146276 -2.439084 0.338077 4 6 0 -1.239515 0.669274 -0.305829 5 6 0 -0.115963 1.343252 0.428847 6 1 0 -0.163311 -1.115776 1.512259 7 1 0 -0.150180 2.438843 0.338231 8 1 0 -0.164926 1.115396 1.512290 9 1 0 -1.935650 1.280063 -0.864291 10 1 0 -1.933436 -1.283088 -0.864531 11 6 0 1.250523 0.774641 -0.146217 12 1 0 2.080970 1.171492 0.458295 13 1 0 1.385744 1.163461 -1.169316 14 6 0 1.251871 -0.772670 -0.145951 15 1 0 1.388169 -1.161620 -1.168858 16 1 0 2.082791 -1.167850 0.459013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502127 0.000000 3 H 2.175501 1.099868 0.000000 4 C 1.340481 2.420319 3.357332 0.000000 5 C 2.420277 2.686697 3.783546 1.502120 0.000000 6 H 2.158522 1.108230 1.769219 2.765875 2.687535 7 H 3.357307 3.783547 4.877929 2.175509 1.099864 8 H 2.765894 2.687465 3.743455 2.158547 1.108226 9 H 2.146024 3.445867 4.298790 1.081455 2.233262 10 H 1.081457 2.233252 2.444696 2.146017 3.445823 11 C 2.882804 2.584242 3.537459 2.497372 1.587860 12 H 3.872672 3.338082 4.243976 3.444086 2.203834 13 H 3.316232 3.329741 4.194956 2.807457 2.200358 14 C 2.497434 1.587822 2.228460 2.883013 2.584277 15 H 2.807816 2.200335 2.501457 3.316883 3.330084 16 H 3.444110 2.203806 2.568930 3.872690 3.337823 6 7 8 9 10 6 H 0.000000 7 H 3.743505 0.000000 8 H 2.231173 1.769222 0.000000 9 H 3.811721 2.444736 2.968285 0.000000 10 H 2.968244 4.298768 3.811776 2.563151 0.000000 11 C 2.884987 2.228503 2.206866 3.304963 3.858474 12 H 3.373312 2.568779 2.481553 4.230161 4.887769 13 H 3.845171 2.501671 3.098048 3.337408 4.134665 14 C 2.206836 3.537512 2.884766 3.858758 3.305006 15 H 3.097996 4.195375 3.845187 4.135498 3.337728 16 H 2.481333 4.243699 3.372661 4.887871 4.230264 11 12 13 14 15 11 C 0.000000 12 H 1.101167 0.000000 13 H 1.102813 1.769893 0.000000 14 C 1.547312 2.198245 2.194038 0.000000 15 H 2.194049 2.927629 2.325083 1.102814 0.000000 16 H 2.198237 2.339342 2.927856 1.101171 1.769888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737274 4.5252377 2.7019351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575732646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400298679500E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002303327 0.000274157 -0.000577938 2 6 0.015864834 0.002849910 -0.010327713 3 1 0.001221242 0.000112121 -0.001343493 4 6 0.002311265 -0.000275834 -0.000582601 5 6 0.015881494 -0.002830037 -0.010334043 6 1 -0.000227371 -0.001029583 -0.000538054 7 1 0.001222069 -0.000110467 -0.001344363 8 1 -0.000229241 0.001029608 -0.000538088 9 1 -0.001213268 0.000487046 0.002650313 10 1 -0.001214071 -0.000489625 0.002651314 11 6 -0.017377599 0.001117286 0.009686347 12 1 -0.000351813 -0.000802178 0.000069506 13 1 -0.000231590 -0.000992176 0.000393509 14 6 -0.017372596 -0.001135318 0.009674185 15 1 -0.000233054 0.000994202 0.000392266 16 1 -0.000353627 0.000800888 0.000068854 ------------------------------------------------------------------- Cartesian Forces: Max 0.017377599 RMS 0.005718295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005013459 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65740 # 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 -1.236127 -0.670937 -0.305752 2 6 0 -0.100728 -1.343002 0.418381 3 1 0 -0.132110 -2.439612 0.318112 4 6 0 -1.237265 0.669001 -0.305652 5 6 0 -0.102878 1.342825 0.418426 6 1 0 -0.166252 -1.131878 1.506290 7 1 0 -0.136009 2.439391 0.318256 8 1 0 -0.167894 1.131497 1.506322 9 1 0 -1.952994 1.285633 -0.831410 10 1 0 -1.950795 -1.288694 -0.831637 11 6 0 1.236155 0.774623 -0.137158 12 1 0 2.077114 1.162913 0.461221 13 1 0 1.384377 1.152000 -1.165083 14 6 0 1.237504 -0.772664 -0.136903 15 1 0 1.386781 -1.150132 -1.164641 16 1 0 2.078913 -1.159284 0.461929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505049 0.000000 3 H 2.176298 1.101631 0.000000 4 C 1.339939 2.421590 3.357667 0.000000 5 C 2.421554 2.685829 3.783880 1.505045 0.000000 6 H 2.154204 1.110140 1.767230 2.770084 2.704001 7 H 3.357646 3.783882 4.879004 2.176305 1.101629 8 H 2.770108 2.703936 3.763767 2.154229 1.110137 9 H 2.149042 3.450013 4.302845 1.081168 2.233448 10 H 1.081170 2.233437 2.440113 2.149036 3.449978 11 C 2.868841 2.565194 3.522886 2.481401 1.557092 12 H 3.863783 3.320308 4.228396 3.437608 2.187822 13 H 3.305842 3.307255 4.171244 2.800878 2.180790 14 C 2.481473 1.557078 2.204902 2.869034 2.565212 15 H 2.801243 2.180789 2.483615 3.306467 3.307570 16 H 3.437632 2.187804 2.559013 3.863786 3.320039 6 7 8 9 10 6 H 0.000000 7 H 3.763815 0.000000 8 H 2.263376 1.767230 0.000000 9 H 3.808103 2.440148 2.945391 0.000000 10 H 2.945350 4.302827 3.808164 2.574328 0.000000 11 C 2.881391 2.204923 2.190830 3.303602 3.859563 12 H 3.375045 2.558857 2.476547 4.234114 4.889367 13 H 3.841456 2.483796 3.089720 3.356671 4.146269 14 C 2.190810 3.522926 2.881174 3.859819 3.303663 15 H 3.089679 4.171635 3.841469 4.147058 3.357008 16 H 2.476330 4.228118 3.374401 4.889440 4.234219 11 12 13 14 15 11 C 0.000000 12 H 1.102741 0.000000 13 H 1.104995 1.767730 0.000000 14 C 1.547288 2.192979 2.187021 0.000000 15 H 2.187028 2.910354 2.302133 1.104994 0.000000 16 H 2.192976 2.322198 2.910599 1.102744 1.767728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972977 4.5841496 2.7155858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561928193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165554984949E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900392 -0.000047518 0.000586768 2 6 0.004776245 -0.001779080 -0.005696380 3 1 0.000623932 -0.000131657 -0.001187322 4 6 0.000907330 0.000044253 0.000582595 5 6 0.004778631 0.001784448 -0.005697878 6 1 -0.000157583 -0.001036401 -0.000374844 7 1 0.000623802 0.000132574 -0.001187680 8 1 -0.000159280 0.001036266 -0.000374888 9 1 -0.000731089 0.000037226 0.001785668 10 1 -0.000732257 -0.000038696 0.001786683 11 6 -0.005264107 -0.000925455 0.004427943 12 1 -0.000193640 -0.000368928 0.000235270 13 1 0.000045702 -0.000539931 0.000228916 14 6 -0.005267888 0.000923032 0.004422269 15 1 0.000044414 0.000541531 0.000228258 16 1 -0.000194605 0.000368336 0.000234621 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697878 RMS 0.002190343 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 = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014472296 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91532 # 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 -1.235890 -0.670813 -0.301992 2 6 0 -0.095196 -1.351075 0.406016 3 1 0 -0.121029 -2.446606 0.281324 4 6 0 -1.237011 0.668867 -0.301903 5 6 0 -0.097351 1.350904 0.406060 6 1 0 -0.170393 -1.165566 1.498681 7 1 0 -0.124944 2.446402 0.281466 8 1 0 -0.172091 1.165176 1.498715 9 1 0 -1.975770 1.285896 -0.794852 10 1 0 -1.973607 -1.289005 -0.795049 11 6 0 1.231381 0.772882 -0.129187 12 1 0 2.073681 1.157313 0.471253 13 1 0 1.391869 1.142500 -1.159577 14 6 0 1.232718 -0.770918 -0.128943 15 1 0 1.394238 -1.140586 -1.159151 16 1 0 2.075459 -1.153696 0.471940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505063 0.000000 3 H 2.176376 1.102907 0.000000 4 C 1.339681 2.425914 3.360319 0.000000 5 C 2.425891 2.701979 3.799632 1.505062 0.000000 6 H 2.149997 1.110848 1.767896 2.782970 2.744408 7 H 3.360306 3.799635 4.893010 2.176383 1.102906 8 H 2.782997 2.744343 3.811773 2.150024 1.110845 9 H 2.149197 3.454310 4.304625 1.081429 2.230442 10 H 1.081431 2.230435 2.435296 2.149193 3.454290 11 C 2.863834 2.560750 3.516054 2.476613 1.544710 12 H 3.859173 3.316669 4.223868 3.434681 2.180621 13 H 3.305854 3.298538 4.152919 2.805519 2.170812 14 C 2.476690 1.544707 2.192916 2.863994 2.560749 15 H 2.805883 2.170822 2.465095 3.306428 3.298824 16 H 3.434702 2.180607 2.555877 3.859148 3.316393 6 7 8 9 10 6 H 0.000000 7 H 3.811823 0.000000 8 H 2.330743 1.767897 0.000000 9 H 3.811738 2.435321 2.920322 0.000000 10 H 2.920277 4.304614 3.811800 2.574902 0.000000 11 C 2.893528 2.192926 2.184878 3.315436 3.868682 12 H 3.389284 2.555724 2.469662 4.244716 4.895767 13 H 3.851515 2.465256 3.084315 3.390365 4.167916 14 C 2.184864 3.516081 2.893306 3.868891 3.315514 15 H 3.084277 4.153284 3.851515 4.168631 3.390719 16 H 2.469451 4.223595 3.388644 4.895797 4.244821 11 12 13 14 15 11 C 0.000000 12 H 1.103534 0.000000 13 H 1.106380 1.767681 0.000000 14 C 1.543800 2.187585 2.179152 0.000000 15 H 2.179152 2.898310 2.283087 1.106377 0.000000 16 H 2.187584 2.311010 2.898561 1.103536 1.767680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963251 4.6134920 2.7083729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165372256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587910469733E-03 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622832 -0.000148998 0.001532762 2 6 0.000441454 -0.003137313 -0.003416868 3 1 0.000155094 -0.000055047 -0.000940465 4 6 -0.000618565 0.000144939 0.001529428 5 6 0.000437615 0.003137617 -0.003416827 6 1 -0.000067985 -0.000932858 -0.000337040 7 1 0.000154788 0.000055359 -0.000940425 8 1 -0.000069584 0.000932618 -0.000337037 9 1 -0.000259536 -0.000240126 0.000835563 10 1 -0.000260438 0.000239750 0.000836580 11 6 0.000131082 -0.000305398 0.001845919 12 1 -0.000075758 -0.000070525 0.000304703 13 1 0.000302372 -0.000149218 0.000178172 14 6 0.000126971 0.000308584 0.001843506 15 1 0.000301485 0.000150370 0.000177881 16 1 -0.000076164 0.000070247 0.000304147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416868 RMS 0.001135587 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029663614 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16567 # 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 -1.238706 -0.670703 -0.295380 2 6 0 -0.093968 -1.361874 0.393576 3 1 0 -0.116642 -2.454575 0.240646 4 6 0 -1.239815 0.668744 -0.295304 5 6 0 -0.096138 1.361704 0.393619 6 1 0 -0.172510 -1.203945 1.490316 7 1 0 -0.120579 2.454380 0.240791 8 1 0 -0.174274 1.203544 1.490351 9 1 0 -1.993317 1.281934 -0.770767 10 1 0 -1.991188 -1.285079 -0.770932 11 6 0 1.233195 0.772385 -0.123045 12 1 0 2.070670 1.155155 0.485851 13 1 0 1.407647 1.138584 -1.152834 14 6 0 1.234520 -0.770409 -0.122809 15 1 0 1.409982 -1.136620 -1.152420 16 1 0 2.072432 -1.151550 0.486511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504262 0.000000 3 H 2.174524 1.103584 0.000000 4 C 1.339448 2.431241 3.362125 0.000000 5 C 2.431226 2.723579 3.819399 1.504262 0.000000 6 H 2.147053 1.110833 1.768862 2.799026 2.791260 7 H 3.362117 3.819404 4.908957 2.174530 1.103582 8 H 2.799045 2.791188 3.866124 2.147079 1.110829 9 H 2.146677 3.457303 4.301903 1.081588 2.227430 10 H 1.081589 2.227425 2.430008 2.146674 3.457290 11 C 2.867490 2.565798 3.516760 2.481167 1.543167 12 H 3.859540 3.321085 4.227837 3.436002 2.178584 13 H 3.318422 3.301291 4.144398 2.822261 2.168563 14 C 2.481244 1.543167 2.189555 2.867621 2.565785 15 H 2.822613 2.168573 2.451167 3.318947 3.301553 16 H 3.436016 2.178569 2.559369 3.859492 3.320808 6 7 8 9 10 6 H 0.000000 7 H 3.866181 0.000000 8 H 2.407490 1.768862 0.000000 9 H 3.821967 2.430026 2.903053 0.000000 10 H 2.903001 4.301896 3.822018 2.567014 0.000000 11 C 2.912872 2.189564 2.184013 3.330100 3.879377 12 H 3.406782 2.559221 2.459906 4.255720 4.902340 13 H 3.869183 2.451323 3.081091 3.425358 4.191905 14 C 2.184001 3.516783 2.912641 3.879548 3.330186 15 H 3.081050 4.144748 3.869169 4.192554 3.425716 16 H 2.459702 4.227576 3.406148 4.902337 4.255820 11 12 13 14 15 11 C 0.000000 12 H 1.103916 0.000000 13 H 1.106797 1.767813 0.000000 14 C 1.542794 2.185729 2.176046 0.000000 15 H 2.176043 2.893557 2.275205 1.106795 0.000000 16 H 2.185726 2.306705 2.893804 1.103918 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809617 4.6164897 2.6887169 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095015328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137985705436E-03 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772248 -0.000064928 0.001579248 2 6 0.000194204 -0.002408104 -0.002750038 3 1 0.000065676 0.000061892 -0.000736870 4 6 -0.000769976 0.000062107 0.001576609 5 6 0.000190747 0.002408181 -0.002750391 6 1 -0.000013102 -0.000741863 -0.000326800 7 1 0.000065637 -0.000061655 -0.000736812 8 1 -0.000014461 0.000741681 -0.000326726 9 1 -0.000217163 -0.000129668 0.000456753 10 1 -0.000217628 0.000129336 0.000457446 11 6 0.000516968 0.000003211 0.001323317 12 1 -0.000087161 -0.000042761 0.000275991 13 1 0.000315939 -0.000064351 0.000180807 14 6 0.000514613 -0.000000772 0.001321438 15 1 0.000315304 0.000065244 0.000180515 16 1 -0.000087348 0.000042452 0.000275512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750391 RMS 0.000917566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025171639 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42629 # 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 -1.242530 -0.670557 -0.287930 2 6 0 -0.092974 -1.372142 0.380534 3 1 0 -0.113371 -2.461078 0.199047 4 6 0 -1.243630 0.668587 -0.287865 5 6 0 -0.095160 1.371973 0.380574 6 1 0 -0.173508 -1.242487 1.480855 7 1 0 -0.117327 2.460891 0.199196 8 1 0 -0.175342 1.242076 1.480889 9 1 0 -2.009539 1.278029 -0.749248 10 1 0 -2.007436 -1.281206 -0.749383 11 6 0 1.235954 0.772195 -0.117009 12 1 0 2.066987 1.153104 0.502478 13 1 0 1.426309 1.136034 -1.145055 14 6 0 1.237269 -0.770209 -0.116783 15 1 0 1.428612 -1.134020 -1.144652 16 1 0 2.068737 -1.149513 0.503110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 H 2.172121 1.104145 0.000000 4 C 1.339144 2.436255 3.362940 0.000000 5 C 2.436244 2.744115 3.837390 1.503511 0.000000 6 H 2.144414 1.110857 1.769636 2.815268 2.837632 7 H 3.362936 3.837397 4.921970 2.172128 1.104143 8 H 2.815275 2.837552 3.919223 2.144439 1.110853 9 H 2.144318 3.460207 4.298329 1.082086 2.224898 10 H 1.082087 2.224893 2.424685 2.144316 3.460197 11 C 2.872913 2.571338 3.517758 2.487622 1.542461 12 H 3.860491 3.325232 4.231825 3.437962 2.176613 13 H 3.334837 3.305539 4.137202 2.842860 2.167505 14 C 2.487695 1.542463 2.187010 2.873023 2.571317 15 H 2.843198 2.167515 2.438098 3.335319 3.305783 16 H 3.437969 2.176599 2.564030 3.860427 3.324959 6 7 8 9 10 6 H 0.000000 7 H 3.919287 0.000000 8 H 2.484563 1.769637 0.000000 9 H 3.833714 2.424701 2.887746 0.000000 10 H 2.887690 4.298326 3.833749 2.559236 0.000000 11 C 2.932353 2.187018 2.183077 3.344969 3.890492 12 H 3.422849 2.563887 2.448111 4.266203 4.908559 13 H 3.887439 2.438251 3.077680 3.461485 4.217845 14 C 2.183067 3.517780 2.932118 3.890637 3.345058 15 H 3.077636 4.137540 3.887412 4.218437 3.461839 16 H 2.447916 4.231578 3.422227 4.908532 4.266294 11 12 13 14 15 11 C 0.000000 12 H 1.104297 0.000000 13 H 1.107019 1.767802 0.000000 14 C 1.542405 2.184273 2.174131 0.000000 15 H 2.174126 2.889896 2.270056 1.107017 0.000000 16 H 2.184270 2.302617 2.890136 1.104299 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664738 4.6144407 2.6679535 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857971446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715485811639E-03 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645599 -0.000061018 0.001281120 2 6 0.000137408 -0.001726478 -0.002148381 3 1 0.000045125 0.000124218 -0.000555382 4 6 -0.000644489 0.000059149 0.001279259 5 6 0.000134692 0.001726613 -0.002148798 6 1 0.000000603 -0.000566564 -0.000314989 7 1 0.000045258 -0.000124014 -0.000555375 8 1 -0.000000479 0.000566475 -0.000314911 9 1 -0.000156127 -0.000088425 0.000344501 10 1 -0.000156370 0.000088190 0.000344951 11 6 0.000455877 0.000028081 0.001009596 12 1 -0.000091073 -0.000038333 0.000214017 13 1 0.000256167 -0.000046037 0.000171462 14 6 0.000454443 -0.000026556 0.001008105 15 1 0.000255697 0.000046684 0.000171178 16 1 -0.000091132 0.000038014 0.000213646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148798 RMS 0.000705625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033008515 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68756 # 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 -1.246603 -0.670400 -0.280298 2 6 0 -0.091984 -1.381738 0.367231 3 1 0 -0.110260 -2.466142 0.157412 4 6 0 -1.247696 0.668420 -0.280244 5 6 0 -0.094186 1.381571 0.367269 6 1 0 -0.174244 -1.280564 1.470476 7 1 0 -0.114229 2.465964 0.157562 8 1 0 -0.176150 1.280146 1.470511 9 1 0 -2.025433 1.274459 -0.727362 10 1 0 -2.023349 -1.277668 -0.727474 11 6 0 1.238904 0.772001 -0.110946 12 1 0 2.062843 1.151050 0.519715 13 1 0 1.445725 1.133827 -1.136701 14 6 0 1.240211 -0.770007 -0.110728 15 1 0 1.447998 -1.131764 -1.136310 16 1 0 2.064583 -1.147477 0.520317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 H 2.169689 1.104667 0.000000 4 C 1.338821 2.440911 3.363151 0.000000 5 C 2.440900 2.763310 3.853465 1.502812 0.000000 6 H 2.141836 1.110925 1.770262 2.831229 2.882783 7 H 3.363149 3.853475 4.932107 2.169696 1.104666 8 H 2.831225 2.882697 3.970295 2.141859 1.110922 9 H 2.142177 3.462910 4.294509 1.082623 2.222477 10 H 1.082624 2.222472 2.419794 2.142175 3.462901 11 C 2.878705 2.576530 3.518214 2.494508 1.541880 12 H 3.861364 3.328896 4.235295 3.439845 2.174662 13 H 3.352207 3.309747 4.129842 2.864374 2.166709 14 C 2.494577 1.541882 2.184615 2.878800 2.576506 15 H 2.864696 2.166718 2.425376 3.352653 3.309975 16 H 3.439846 2.174648 2.569148 3.861292 3.328632 6 7 8 9 10 6 H 0.000000 7 H 3.970367 0.000000 8 H 2.560711 1.770263 0.000000 9 H 3.845196 2.419808 2.872373 0.000000 10 H 2.872313 4.294508 3.845217 2.552128 0.000000 11 C 2.951424 2.184622 2.182108 3.359810 3.901736 12 H 3.438205 2.569007 2.435933 4.276030 4.914379 13 H 3.905247 2.425523 3.073994 3.498039 4.244673 14 C 2.182100 3.518237 2.951190 3.901859 3.359898 15 H 3.073947 4.130170 3.905212 4.245217 3.498383 16 H 2.435747 4.235064 3.437602 4.914337 4.276110 11 12 13 14 15 11 C 0.000000 12 H 1.104666 0.000000 13 H 1.107188 1.767723 0.000000 14 C 1.542009 2.182807 2.172427 0.000000 15 H 2.172421 2.886468 2.265592 1.107187 0.000000 16 H 2.182804 2.298528 2.886700 1.104668 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537174 4.6108838 2.6477824 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652184923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115110991010E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468770 -0.000068809 0.000959364 2 6 0.000092340 -0.001209165 -0.001582359 3 1 0.000031324 0.000160800 -0.000395060 4 6 -0.000468292 0.000067582 0.000958207 5 6 0.000090367 0.001209330 -0.001582705 6 1 0.000005834 -0.000418112 -0.000293914 7 1 0.000031558 -0.000160659 -0.000395093 8 1 0.000005028 0.000418101 -0.000293860 9 1 -0.000090739 -0.000069958 0.000268397 10 1 -0.000090866 0.000069834 0.000268678 11 6 0.000330984 0.000039448 0.000744636 12 1 -0.000084739 -0.000031249 0.000149756 13 1 0.000185442 -0.000036180 0.000150584 14 6 0.000330142 -0.000038538 0.000743534 15 1 0.000185108 0.000036614 0.000150328 16 1 -0.000084722 0.000030961 0.000149505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582705 RMS 0.000516443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045023144 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94887 # 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 -1.250639 -0.670240 -0.272574 2 6 0 -0.090999 -1.390911 0.353787 3 1 0 -0.107249 -2.470008 0.115675 4 6 0 -1.251728 0.668251 -0.272528 5 6 0 -0.093217 1.390746 0.353822 6 1 0 -0.174884 -1.318604 1.459277 7 1 0 -0.111228 2.469838 0.115824 8 1 0 -0.176861 1.318183 1.459312 9 1 0 -2.040877 1.271105 -0.704989 10 1 0 -2.038807 -1.274344 -0.705082 11 6 0 1.241811 0.771806 -0.104842 12 1 0 2.058311 1.149047 0.537092 13 1 0 1.465227 1.131739 -1.127950 14 6 0 1.243111 -0.769806 -0.104634 15 1 0 1.467470 -1.129630 -1.127572 16 1 0 2.060043 -1.145492 0.537665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 H 2.167312 1.105174 0.000000 4 C 1.338492 2.445346 3.362916 0.000000 5 C 2.445335 2.781659 3.868117 1.502153 0.000000 6 H 2.139377 1.111024 1.770755 2.847163 2.927333 7 H 3.362916 3.868129 4.939848 2.167319 1.105173 8 H 2.847149 2.927243 4.020024 2.139398 1.111022 9 H 2.140159 3.465453 4.290493 1.083148 2.220084 10 H 1.083149 2.220078 2.415403 2.140157 3.465444 11 C 2.884430 2.581486 3.518231 2.501316 1.541350 12 H 3.861932 3.332345 4.238490 3.441367 2.172804 13 H 3.369677 3.313782 4.122119 2.885899 2.165983 14 C 2.501381 1.541354 2.182360 2.884514 2.581461 15 H 2.886205 2.165991 2.412885 3.370092 3.313996 16 H 3.441362 2.172792 2.574796 3.861853 3.332091 6 7 8 9 10 6 H 0.000000 7 H 4.020101 0.000000 8 H 2.636788 1.770756 0.000000 9 H 3.856497 2.415417 2.856741 0.000000 10 H 2.856679 4.290495 3.856506 2.545449 0.000000 11 C 2.970406 2.182366 2.181224 3.374243 3.912732 12 H 3.453533 2.574656 2.423858 4.284974 4.919573 13 H 3.922740 2.413026 3.070039 3.534272 4.271569 14 C 2.181217 3.518257 2.970176 3.912841 3.374327 15 H 3.069988 4.122438 3.922701 4.272073 3.534603 16 H 2.423683 4.238276 3.452951 4.919520 4.285043 11 12 13 14 15 11 C 0.000000 12 H 1.105017 0.000000 13 H 1.107346 1.767601 0.000000 14 C 1.541612 2.181367 2.170803 0.000000 15 H 2.170796 2.883153 2.261371 1.107345 0.000000 16 H 2.181364 2.294540 2.883377 1.105018 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416866 4.6071137 2.6284022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491225940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146040547870E-02 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290466 -0.000077693 0.000666588 2 6 0.000050508 -0.000808162 -0.001062202 3 1 0.000019621 0.000186934 -0.000253141 4 6 -0.000290325 0.000076947 0.000665969 5 6 0.000049201 0.000808292 -0.001062441 6 1 0.000009753 -0.000290479 -0.000272699 7 1 0.000019920 -0.000186862 -0.000253185 8 1 0.000009193 0.000290513 -0.000272678 9 1 -0.000031682 -0.000056954 0.000196960 10 1 -0.000031750 0.000056928 0.000197121 11 6 0.000200124 0.000050730 0.000507902 12 1 -0.000074966 -0.000024471 0.000090774 13 1 0.000118159 -0.000028618 0.000126708 14 6 0.000199681 -0.000050211 0.000507195 15 1 0.000117942 0.000028874 0.000126493 16 1 -0.000074912 0.000024233 0.000090635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062441 RMS 0.000351493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066012085 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21019 # 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 -1.254487 -0.670080 -0.264763 2 6 0 -0.090033 -1.399836 0.340267 3 1 0 -0.104351 -2.472804 0.073737 4 6 0 -1.255573 0.668083 -0.264724 5 6 0 -0.092267 1.399673 0.340300 6 1 0 -0.175446 -1.356941 1.447283 7 1 0 -0.108338 2.472644 0.073882 8 1 0 -0.177494 1.356521 1.447318 9 1 0 -2.055664 1.267881 -0.682360 10 1 0 -2.053606 -1.271148 -0.682438 11 6 0 1.244546 0.771623 -0.098711 12 1 0 2.053397 1.147088 0.554418 13 1 0 1.484513 1.129702 -1.118888 14 6 0 1.245840 -0.769618 -0.098510 15 1 0 1.486731 -1.127549 -1.118520 16 1 0 2.055123 -1.143551 0.554964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501518 0.000000 3 H 2.164997 1.105669 0.000000 4 C 1.338163 2.449650 3.362297 0.000000 5 C 2.449639 2.799510 3.881660 1.501519 0.000000 6 H 2.137103 1.111135 1.771111 2.863279 2.971743 7 H 3.362298 3.881674 4.945449 2.165004 1.105668 8 H 2.863258 2.971652 4.068883 2.137122 1.111133 9 H 2.138215 3.467879 4.286261 1.083662 2.217686 10 H 1.083663 2.217679 2.411509 2.138213 3.467870 11 C 2.889852 2.586317 3.517893 2.507764 1.540859 12 H 3.862027 3.335712 4.241527 3.442343 2.171064 13 H 3.386867 3.317663 4.113988 2.907020 2.165260 14 C 2.507825 1.540863 2.180259 2.889927 2.586293 15 H 2.907311 2.165268 2.400569 3.387255 3.317867 16 H 3.442331 2.171053 2.581050 3.861944 3.335469 6 7 8 9 10 6 H 0.000000 7 H 4.068962 0.000000 8 H 2.713463 1.771112 0.000000 9 H 3.867853 2.411521 2.840934 0.000000 10 H 2.840872 4.286264 3.867854 2.539030 0.000000 11 C 2.989526 2.180265 2.180484 3.387965 3.923195 12 H 3.469166 2.580912 2.412055 4.292854 4.923936 13 H 3.940063 2.400702 3.065800 3.569665 4.298006 14 C 2.180478 3.517922 2.989303 3.923291 3.388045 15 H 3.065747 4.114299 3.940022 4.298475 3.569982 16 H 2.411889 4.241328 3.468607 4.923875 4.292912 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107505 1.767452 0.000000 14 C 1.541241 2.179960 2.169228 0.000000 15 H 2.169221 2.879897 2.257252 1.107503 0.000000 16 H 2.179958 2.290640 2.880114 1.105348 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296625 4.6038779 2.6098720 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376786211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165850436753E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135073 -0.000085817 0.000406007 2 6 0.000014110 -0.000482617 -0.000597337 3 1 0.000009754 0.000206410 -0.000126930 4 6 -0.000135102 0.000085453 0.000405732 5 6 0.000013369 0.000482668 -0.000597446 6 1 0.000013118 -0.000177238 -0.000252962 7 1 0.000010097 -0.000206390 -0.000126965 8 1 0.000012780 0.000177287 -0.000252961 9 1 0.000016757 -0.000045884 0.000130954 10 1 0.000016719 0.000045937 0.000131033 11 6 0.000086774 0.000060704 0.000298614 12 1 -0.000063733 -0.000018537 0.000039164 13 1 0.000058799 -0.000022243 0.000102924 14 6 0.000086619 -0.000060446 0.000298287 15 1 0.000058682 0.000022355 0.000102764 16 1 -0.000063669 0.000018359 0.000039122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597446 RMS 0.000211638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109149268 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47152 # 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 -1.258098 -0.669921 -0.256864 2 6 0 -0.089091 -1.408565 0.326692 3 1 0 -0.101575 -2.474551 0.031587 4 6 0 -1.259182 0.667917 -0.256830 5 6 0 -0.091340 1.408405 0.326723 6 1 0 -0.175924 -1.395651 1.434466 7 1 0 -0.105568 2.474399 0.031731 8 1 0 -0.178040 1.395228 1.434503 9 1 0 -2.069735 1.264757 -0.659576 10 1 0 -2.067685 -1.268049 -0.659645 11 6 0 1.247067 0.771458 -0.092557 12 1 0 2.048105 1.145167 0.571637 13 1 0 1.503490 1.127695 -1.109546 14 6 0 1.248357 -0.769448 -0.092360 15 1 0 1.505692 -1.125504 -1.109181 16 1 0 2.049823 -1.141644 0.572169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 H 2.162739 1.106151 0.000000 4 C 1.337838 2.453852 3.361301 0.000000 5 C 2.453841 2.816971 3.894170 1.500904 0.000000 6 H 2.135036 1.111247 1.771334 2.879624 3.016119 7 H 3.361303 3.894186 4.948952 2.162746 1.106149 8 H 2.879598 3.016026 4.116942 2.135054 1.111245 9 H 2.136331 3.470206 4.281797 1.084168 2.215281 10 H 1.084169 2.215274 2.408119 2.136329 3.470197 11 C 2.894895 2.591059 3.517218 2.513760 1.540400 12 H 3.861597 3.339035 4.244425 3.442713 2.169447 13 H 3.403653 3.321401 4.105435 2.927606 2.164521 14 C 2.513818 1.540403 2.178315 2.894964 2.591035 15 H 2.927888 2.164529 2.388428 3.404025 3.321600 16 H 3.442696 2.169437 2.587931 3.861510 3.338798 6 7 8 9 10 6 H 0.000000 7 H 4.117026 0.000000 8 H 2.790879 1.771336 0.000000 9 H 3.879342 2.408131 2.825013 0.000000 10 H 2.824949 4.281802 3.879337 2.532807 0.000000 11 C 3.008830 2.178320 2.179892 3.400887 3.933035 12 H 3.485188 2.587791 2.400581 4.299627 4.927413 13 H 3.957234 2.388555 3.061258 3.604053 4.323806 14 C 2.179887 3.517251 3.008611 3.933123 3.400963 15 H 3.061201 4.105745 3.957192 4.324254 3.604362 16 H 2.400422 4.244237 3.484639 4.927344 4.299676 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178587 2.167697 0.000000 15 H 2.167689 2.876684 2.253200 1.107665 0.000000 16 H 2.178585 2.286812 2.876897 1.105656 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174353 4.6014131 2.5921983 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309527195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175961388501E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011175 -0.000093035 0.000175763 2 6 -0.000016308 -0.000211587 -0.000190424 3 1 0.000001620 0.000219732 -0.000015157 4 6 -0.000011305 0.000092964 0.000175722 5 6 -0.000016593 0.000211535 -0.000190415 6 1 0.000015942 -0.000075288 -0.000233888 7 1 0.000001986 -0.000219710 -0.000015175 8 1 0.000015793 0.000075329 -0.000233860 9 1 0.000055123 -0.000036384 0.000072244 10 1 0.000055096 0.000036499 0.000072274 11 6 -0.000001464 0.000068629 0.000115852 12 1 -0.000052058 -0.000013472 -0.000005006 13 1 0.000008408 -0.000016730 0.000080618 14 6 -0.000001400 -0.000068584 0.000115880 15 1 0.000008369 0.000016735 0.000080559 16 1 -0.000052034 0.000013366 -0.000004988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233888 RMS 0.000105585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227931002 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73287 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231387 -0.712335 -0.278602 2 6 0 -0.369135 -1.415410 0.518460 3 1 0 -0.242502 -2.484041 0.408490 4 6 0 -1.232636 0.710446 -0.278463 5 6 0 -0.371432 1.414832 0.518551 6 1 0 -0.023310 -1.036411 1.475510 7 1 0 -0.246649 2.483702 0.408830 8 1 0 -0.024557 1.036179 1.475352 9 1 0 -1.815776 1.218821 -1.046308 10 1 0 -1.813442 -1.221562 -1.046705 11 6 0 1.498673 0.684740 -0.256441 12 1 0 1.999182 1.251487 0.519099 13 1 0 1.308105 1.246556 -1.163312 14 6 0 1.499898 -0.682428 -0.256092 15 1 0 1.310514 -1.245057 -1.162712 16 1 0 2.001455 -1.247825 0.519758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368613 0.000000 3 H 2.142179 1.081712 0.000000 4 C 1.422781 2.428988 3.414237 0.000000 5 C 2.428953 2.830243 3.902557 1.368599 0.000000 6 H 2.154387 1.085901 1.811687 2.755068 2.654346 7 H 3.414223 3.902576 4.967745 2.142190 1.081708 8 H 2.755012 2.654179 3.684785 2.154396 1.085895 9 H 2.158760 3.388280 4.278179 1.089992 2.138535 10 H 1.089993 2.138538 2.485820 2.158747 3.388214 11 C 3.066844 2.915443 3.676275 2.731518 2.151962 12 H 3.863870 3.566688 4.357929 3.372458 2.376235 13 H 3.327008 3.567570 4.335008 2.743307 2.382819 14 C 2.731542 2.151855 2.592959 3.067139 2.915553 15 H 2.743484 2.382557 2.532906 3.327686 3.567996 16 H 3.372743 2.376506 2.564362 3.864107 3.566558 6 7 8 9 10 6 H 0.000000 7 H 3.684953 0.000000 8 H 2.072590 1.811662 0.000000 9 H 3.828651 2.485862 3.098482 0.000000 10 H 3.098455 4.278131 3.828613 2.440384 0.000000 11 C 2.877229 2.593260 2.332991 3.448870 3.902386 12 H 3.199949 2.564034 2.248621 4.123769 4.806643 13 H 3.734700 2.533658 2.963578 3.126195 3.981113 14 C 2.333220 3.676538 2.876712 3.902933 3.448762 15 H 2.963585 4.335682 3.734411 3.982202 3.126198 16 H 2.248963 4.357817 3.199149 4.807095 4.124068 11 12 13 14 15 11 C 0.000000 12 H 1.083131 0.000000 13 H 1.083683 1.818823 0.000000 14 C 1.367169 2.142483 2.140283 0.000000 15 H 2.140291 3.087957 2.491613 1.083686 0.000000 16 H 2.142448 2.499313 3.087943 1.083133 1.818822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834015 3.8274757 2.4373720 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258447753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000874 0.000000 -0.002917 Rot= 0.999999 0.000001 -0.001452 0.000000 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876958069 A.U. after 16 cycles NFock= 15 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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.26D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.43D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167430 -0.002596445 0.000635276 2 6 -0.010104541 -0.003803719 0.003810942 3 1 -0.000422628 -0.000211750 0.000279878 4 6 0.000162227 0.002590446 0.000633096 5 6 -0.010103177 0.003787929 0.003817305 6 1 0.000492498 0.000063403 -0.000617564 7 1 -0.000421946 0.000210194 0.000275391 8 1 0.000481866 -0.000060140 -0.000608557 9 1 0.000232532 -0.000161737 -0.000291629 10 1 0.000230305 0.000161829 -0.000289855 11 6 0.010447910 -0.002428372 -0.004166277 12 1 -0.000443725 0.000018239 0.000053018 13 1 -0.000355493 0.000023336 0.000290370 14 6 0.010444445 0.002451138 -0.004167286 15 1 -0.000354904 -0.000021936 0.000289736 16 1 -0.000452798 -0.000022414 0.000056155 ------------------------------------------------------------------- Cartesian Forces: Max 0.010447910 RMS 0.003367324 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 = 0.000022910 at pt 19 Maximum DWI gradient std dev = 0.032817720 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230811 -0.716993 -0.277217 2 6 0 -0.386301 -1.421497 0.524188 3 1 0 -0.251881 -2.488803 0.414191 4 6 0 -1.232059 0.715096 -0.277083 5 6 0 -0.388601 1.420887 0.524290 6 1 0 -0.013144 -1.034423 1.467276 7 1 0 -0.255998 2.488436 0.414461 8 1 0 -0.014548 1.034270 1.467205 9 1 0 -1.811970 1.216242 -1.052326 10 1 0 -1.809695 -1.218988 -1.052679 11 6 0 1.515994 0.679714 -0.263318 12 1 0 1.992733 1.253528 0.521644 13 1 0 1.301487 1.248638 -1.160136 14 6 0 1.517208 -0.677364 -0.262977 15 1 0 1.303894 -1.247122 -1.159551 16 1 0 1.994900 -1.249912 0.522335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360798 0.000000 3 H 2.139079 1.081347 0.000000 4 C 1.432089 2.433592 3.421049 0.000000 5 C 2.433570 2.842384 3.913629 1.360795 0.000000 6 H 2.150984 1.085581 1.811410 2.754880 2.656829 7 H 3.421031 3.913641 4.977241 2.139080 1.081345 8 H 2.754855 2.656740 3.684726 2.150988 1.085577 9 H 2.162392 3.387565 4.279242 1.090159 2.133912 10 H 1.090159 2.133909 2.488156 2.162381 3.387518 11 C 3.081545 2.941764 3.691057 2.748315 2.190239 12 H 3.861653 3.579883 4.365190 3.365584 2.387209 13 H 3.325023 3.579831 4.342801 2.735563 2.392354 14 C 2.748341 2.190139 2.620982 3.081819 2.941862 15 H 2.735741 2.392100 2.537493 3.325674 3.580242 16 H 3.365783 2.387376 2.567990 3.861812 3.579699 6 7 8 9 10 6 H 0.000000 7 H 3.684825 0.000000 8 H 2.068693 1.811399 0.000000 9 H 3.827489 2.488170 3.100303 0.000000 10 H 3.100296 4.279190 3.827471 2.435232 0.000000 11 C 2.876019 2.621224 2.337302 3.462043 3.910034 12 H 3.186296 2.567737 2.229649 4.117589 4.801071 13 H 3.720741 2.538152 2.946323 3.115492 3.972427 14 C 2.337358 3.691269 2.875673 3.910530 3.461974 15 H 2.946193 4.343405 3.720603 3.973446 3.115549 16 H 2.229706 4.365022 3.185616 4.801431 4.117835 11 12 13 14 15 11 C 0.000000 12 H 1.082917 0.000000 13 H 1.083498 1.818304 0.000000 14 C 1.357078 2.137778 2.135629 0.000000 15 H 2.135631 3.090982 2.495761 1.083501 0.000000 16 H 2.137769 2.503441 3.091000 1.082920 1.818307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606694 3.7812881 2.4149802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7314116521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000351 0.000000 -0.000118 Rot= 1.000000 0.000001 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) = 0.109542712253 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035263 -0.003471683 0.000852925 2 6 -0.015320686 -0.005903213 0.005794489 3 1 -0.000833453 -0.000403713 0.000505874 4 6 0.000035209 0.003468912 0.000850802 5 6 -0.015327720 0.005876910 0.005796347 6 1 0.000632065 0.000051283 -0.000720867 7 1 -0.000832968 0.000401999 0.000504396 8 1 0.000629656 -0.000049255 -0.000717475 9 1 0.000278254 -0.000218846 -0.000431363 10 1 0.000276072 0.000218955 -0.000430061 11 6 0.016027972 -0.003362304 -0.006366208 12 1 -0.000432525 0.000088130 0.000080210 13 1 -0.000377625 0.000085018 0.000284825 14 6 0.016022904 0.003391406 -0.006367815 15 1 -0.000378751 -0.000085127 0.000284611 16 1 -0.000433666 -0.000088472 0.000079309 ------------------------------------------------------------------- Cartesian Forces: Max 0.016027972 RMS 0.005112935 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 = 0.000017217 at pt 45 Maximum DWI gradient std dev = 0.020717944 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 -1.230793 -0.720775 -0.276251 2 6 0 -0.403259 -1.427997 0.530425 3 1 0 -0.264164 -2.494443 0.421275 4 6 0 -1.232042 0.718875 -0.276120 5 6 0 -0.405566 1.427358 0.530530 6 1 0 -0.005312 -1.033780 1.460021 7 1 0 -0.268279 2.494052 0.421534 8 1 0 -0.006742 1.033653 1.459966 9 1 0 -1.808941 1.213670 -1.057934 10 1 0 -1.806688 -1.216414 -1.058272 11 6 0 1.533719 0.675904 -0.270340 12 1 0 1.988913 1.255331 0.523000 13 1 0 1.297495 1.250423 -1.157886 14 6 0 1.534927 -0.673522 -0.270000 15 1 0 1.299888 -1.248909 -1.157301 16 1 0 1.991082 -1.251721 0.523685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354881 0.000000 3 H 2.137010 1.081004 0.000000 4 C 1.439650 2.438535 3.427617 0.000000 5 C 2.438518 2.855356 3.925870 1.354878 0.000000 6 H 2.148119 1.085319 1.810949 2.755150 2.661082 7 H 3.427601 3.925882 4.988497 2.137010 1.081002 8 H 2.755135 2.661014 3.686816 2.148125 1.085318 9 H 2.165031 3.387806 4.280712 1.090353 2.130339 10 H 1.090353 2.130337 2.490341 2.165022 3.387766 11 C 3.097300 2.969766 3.709692 2.766101 2.228655 12 H 3.861386 3.594829 4.375787 3.361686 2.400663 13 H 3.324927 3.594008 4.353912 2.731046 2.404678 14 C 2.766131 2.228560 2.651480 3.097567 2.969858 15 H 2.731213 2.404414 2.547453 3.325556 3.594406 16 H 3.361886 2.400831 2.577010 3.861536 3.594639 6 7 8 9 10 6 H 0.000000 7 H 3.686897 0.000000 8 H 2.067434 1.810941 0.000000 9 H 3.826775 2.490350 3.101636 0.000000 10 H 3.101630 4.280663 3.826765 2.430084 0.000000 11 C 2.878504 2.651707 2.344134 3.476043 3.919186 12 H 3.177259 2.576751 2.215782 4.113975 4.797555 13 H 3.710570 2.548103 2.932776 3.108261 3.966252 14 C 2.344162 3.709892 2.878189 3.919667 3.475988 15 H 2.932610 4.354495 3.710454 3.967240 3.108324 16 H 2.215809 4.375610 3.176611 4.797900 4.114230 11 12 13 14 15 11 C 0.000000 12 H 1.082740 0.000000 13 H 1.083334 1.817543 0.000000 14 C 1.349426 2.134345 2.132200 0.000000 15 H 2.132202 3.093443 2.499334 1.083336 0.000000 16 H 2.134337 2.507053 3.093456 1.082741 1.817546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352876 3.7316398 2.3907900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4976376204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106579187005 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419741 -0.003233182 0.000645722 2 6 -0.017284206 -0.007017902 0.006928666 3 1 -0.001226024 -0.000540126 0.000697735 4 6 -0.000419732 0.003230216 0.000643207 5 6 -0.017291688 0.006988194 0.006931304 6 1 0.000504193 -0.000055923 -0.000663536 7 1 -0.001226200 0.000537891 0.000696949 8 1 0.000502208 0.000057784 -0.000662298 9 1 0.000230994 -0.000234368 -0.000449063 10 1 0.000229242 0.000234534 -0.000447941 11 6 0.018584364 -0.002827886 -0.007356474 12 1 -0.000204207 0.000098872 -0.000002332 13 1 -0.000177545 0.000094541 0.000199322 14 6 0.018580951 0.002860983 -0.007358044 15 1 -0.000178730 -0.000094377 0.000199529 16 1 -0.000203881 -0.000099250 -0.000002747 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584364 RMS 0.005837839 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 = 0.000010742 at pt 45 Maximum DWI gradient std dev = 0.011148596 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 -1.231258 -0.723770 -0.275634 2 6 0 -0.419954 -1.434754 0.537026 3 1 0 -0.279662 -2.500908 0.429762 4 6 0 -1.232508 0.721867 -0.275505 5 6 0 -0.422268 1.434086 0.537133 6 1 0 -0.000181 -1.034659 1.454107 7 1 0 -0.283781 2.500489 0.430014 8 1 0 -0.001631 1.034552 1.454061 9 1 0 -1.806821 1.211181 -1.062950 10 1 0 -1.804586 -1.213923 -1.063276 11 6 0 1.551714 0.673185 -0.277444 12 1 0 1.988253 1.256861 0.522963 13 1 0 1.296545 1.251923 -1.156741 14 6 0 1.552920 -0.670771 -0.277106 15 1 0 1.298926 -1.250407 -1.156154 16 1 0 1.990429 -1.253251 0.523643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350603 0.000000 3 H 2.135729 1.080681 0.000000 4 C 1.445638 2.443658 3.433889 0.000000 5 C 2.443645 2.868841 3.939041 1.350602 0.000000 6 H 2.145742 1.085045 1.810325 2.756007 2.667153 7 H 3.433875 3.939052 5.001399 2.135728 1.080680 8 H 2.755998 2.667099 3.691336 2.145747 1.085044 9 H 2.166835 3.388848 4.282523 1.090566 2.127661 10 H 1.090566 2.127660 2.492165 2.166827 3.388815 11 C 3.113908 2.999040 3.732150 2.784648 2.266961 12 H 3.863406 3.611710 4.390097 3.361111 2.417068 13 H 3.327086 3.610186 4.368656 2.730136 2.420064 14 C 2.784683 2.266872 2.684664 3.114169 2.999129 15 H 2.730292 2.419791 2.563361 3.327696 3.610572 16 H 3.361318 2.417244 2.592060 3.863554 3.611518 6 7 8 9 10 6 H 0.000000 7 H 3.691405 0.000000 8 H 2.069212 1.810319 0.000000 9 H 3.826660 2.492170 3.102460 0.000000 10 H 3.102455 4.282478 3.826653 2.425105 0.000000 11 C 2.885027 2.684881 2.354056 3.490877 3.929817 12 H 3.173636 2.591793 2.208168 4.113368 4.796515 13 H 3.704927 2.564009 2.923833 3.105051 3.963098 14 C 2.354068 3.732342 2.884734 3.930286 3.490834 15 H 2.923643 4.369223 3.704822 3.964059 3.105115 16 H 2.208183 4.389916 3.173014 4.796854 4.113635 11 12 13 14 15 11 C 0.000000 12 H 1.082541 0.000000 13 H 1.083149 1.816559 0.000000 14 C 1.343956 2.131992 2.129844 0.000000 15 H 2.129844 3.095319 2.502331 1.083151 0.000000 16 H 2.131986 2.510113 3.095328 1.082541 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079306 3.6791298 2.3651348 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2273064646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103396683203 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807703 -0.002655579 0.000423599 2 6 -0.017514229 -0.007302015 0.007298049 3 1 -0.001538109 -0.000617024 0.000828093 4 6 -0.000807081 0.002652628 0.000421069 5 6 -0.017522228 0.007272027 0.007300065 6 1 0.000293591 -0.000180835 -0.000528179 7 1 -0.001538641 0.000614330 0.000827711 8 1 0.000292105 0.000182007 -0.000527383 9 1 0.000156257 -0.000227685 -0.000408678 10 1 0.000154758 0.000227779 -0.000407738 11 6 0.019259979 -0.002071349 -0.007595122 12 1 0.000077965 0.000093558 -0.000105447 13 1 0.000078718 0.000087527 0.000087793 14 6 0.019258264 0.002105071 -0.007596036 15 1 0.000077606 -0.000087064 0.000088118 16 1 0.000078749 -0.000093377 -0.000105913 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259979 RMS 0.005979918 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 = 0.000006165 at pt 34 Maximum DWI gradient std dev = 0.007655160 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # 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 -1.232075 -0.726131 -0.275236 2 6 0 -0.436373 -1.441546 0.543790 3 1 0 -0.298161 -2.507972 0.439405 4 6 0 -1.233324 0.724226 -0.275110 5 6 0 -0.438694 1.440851 0.543899 6 1 0 0.002436 -1.036974 1.449593 7 1 0 -0.302288 2.507521 0.439655 8 1 0 0.000971 1.036878 1.449553 9 1 0 -1.805531 1.208788 -1.067337 10 1 0 -1.803310 -1.211530 -1.067653 11 6 0 1.569824 0.671254 -0.284564 12 1 0 1.990585 1.258158 0.521640 13 1 0 1.298465 1.253175 -1.156656 14 6 0 1.571028 -0.668809 -0.284227 15 1 0 1.300835 -1.251653 -1.156066 16 1 0 1.992771 -1.254543 0.522315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347503 0.000000 3 H 2.134916 1.080399 0.000000 4 C 1.450357 2.448734 3.439791 0.000000 5 C 2.448724 2.882398 3.952704 1.347503 0.000000 6 H 2.143753 1.084763 1.809605 2.757449 2.674789 7 H 3.439779 3.952715 5.015495 2.134914 1.080397 8 H 2.757445 2.674745 3.698085 2.143758 1.084762 9 H 2.167991 3.390368 4.284477 1.090800 2.125600 10 H 1.090800 2.125599 2.493484 2.167985 3.390339 11 C 3.131041 3.029014 3.757789 2.803665 2.304946 12 H 3.867551 3.630292 4.407817 3.363552 2.436240 13 H 3.331394 3.628044 4.386667 2.732557 2.438203 14 C 2.803704 2.304863 2.720300 3.131297 3.029099 15 H 2.732703 2.437921 2.584696 3.331988 3.628418 16 H 3.363768 2.436425 2.612724 3.867699 3.630101 6 7 8 9 10 6 H 0.000000 7 H 3.698145 0.000000 8 H 2.073852 1.809600 0.000000 9 H 3.827157 2.493486 3.102859 0.000000 10 H 3.102856 4.284435 3.827152 2.420319 0.000000 11 C 2.895177 2.720510 2.366885 3.506379 3.941591 12 H 3.175132 2.612450 2.206479 4.115553 4.797796 13 H 3.703648 2.585344 2.919349 3.105598 3.962790 14 C 2.366887 3.757977 2.894898 3.942053 3.506346 15 H 2.919140 4.387222 3.703548 3.963729 3.105663 16 H 2.206493 4.407635 3.174530 4.798133 4.115832 11 12 13 14 15 11 C 0.000000 12 H 1.082340 0.000000 13 H 1.082964 1.815415 0.000000 14 C 1.340064 2.130411 2.128249 0.000000 15 H 2.128249 3.096709 2.504829 1.082966 0.000000 16 H 2.130407 2.512702 3.096716 1.082340 1.815418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797760 3.6248365 2.3386047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9303308829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216597734 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001064060 -0.002058975 0.000277015 2 6 -0.016862167 -0.007056915 0.007168081 3 1 -0.001750293 -0.000640497 0.000895742 4 6 -0.001062932 0.002056081 0.000274545 5 6 -0.016870041 0.007028115 0.007169659 6 1 0.000087798 -0.000289087 -0.000377747 7 1 -0.001750990 0.000637469 0.000895604 8 1 0.000086543 0.000289702 -0.000377215 9 1 0.000083469 -0.000211509 -0.000346329 10 1 0.000082176 0.000211515 -0.000345526 11 6 0.018869322 -0.001430959 -0.007405052 12 1 0.000331079 0.000082187 -0.000196736 13 1 0.000310165 0.000074680 -0.000014849 14 6 0.018868727 0.001463674 -0.007405564 15 1 0.000309211 -0.000073925 -0.000014479 16 1 0.000331994 -0.000081556 -0.000197150 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869322 RMS 0.005805195 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= -0.0001486658 Current lowest Hessian eigenvalue = 0.0000209412 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490418 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30591 # 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 -1.233150 -0.727992 -0.274958 2 6 0 -0.452529 -1.448222 0.550580 3 1 0 -0.319299 -2.515401 0.449920 4 6 0 -1.234398 0.726084 -0.274834 5 6 0 -0.454858 1.447499 0.550691 6 1 0 0.002867 -1.040556 1.446407 7 1 0 -0.323434 2.514914 0.450169 8 1 0 0.001388 1.040465 1.446371 9 1 0 -1.804957 1.206487 -1.071118 10 1 0 -1.802750 -1.209229 -1.071425 11 6 0 1.587957 0.669873 -0.291654 12 1 0 1.995587 1.259264 0.519205 13 1 0 1.302916 1.254219 -1.157521 14 6 0 1.589160 -0.667396 -0.291316 15 1 0 1.305275 -1.252688 -1.156926 16 1 0 1.997784 -1.255639 0.519875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345219 0.000000 3 H 2.134340 1.080164 0.000000 4 C 1.454076 2.453616 3.445272 0.000000 5 C 2.453609 2.895723 3.966499 1.345219 0.000000 6 H 2.142085 1.084473 1.808852 2.759440 2.683699 7 H 3.445262 3.966510 5.030317 2.134338 1.080163 8 H 2.759438 2.683663 3.706743 2.142090 1.084472 9 H 2.168650 3.392115 4.286396 1.091051 2.123939 10 H 1.091052 2.123939 2.494234 2.168644 3.392091 11 C 3.148484 3.059292 3.785964 2.822965 2.342507 12 H 3.873581 3.650307 4.428498 3.368617 2.457866 13 H 3.337620 3.647243 4.407435 2.737887 2.458681 14 C 2.823008 2.342429 2.758038 3.148735 3.059373 15 H 2.738025 2.458391 2.610678 3.338198 3.647607 16 H 3.368844 2.458061 2.638327 3.873730 3.650118 6 7 8 9 10 6 H 0.000000 7 H 3.706796 0.000000 8 H 2.081022 1.808847 0.000000 9 H 3.828232 2.494234 3.102933 0.000000 10 H 3.102931 4.286358 3.828229 2.415717 0.000000 11 C 2.908424 2.758241 2.382283 3.522411 3.954234 12 H 3.181165 2.638045 2.210055 4.120200 4.801139 13 H 3.706286 2.611328 2.918890 3.109440 3.964991 14 C 2.382280 3.786147 2.908156 3.954688 3.522387 15 H 2.918666 4.407979 3.706189 3.965911 3.109505 16 H 2.210072 4.428316 3.180580 4.801475 4.120492 11 12 13 14 15 11 C 0.000000 12 H 1.082144 0.000000 13 H 1.082790 1.814174 0.000000 14 C 1.337269 2.129353 2.127169 0.000000 15 H 2.127168 3.097717 2.506908 1.082792 0.000000 16 H 2.129350 2.514904 3.097722 1.082144 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516903 3.5695836 2.3116373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6152738142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000435 0.000000 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) = 0.971563909449E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001210206 -0.001551364 0.000206321 2 6 -0.015785708 -0.006518566 0.006751640 3 1 -0.001863358 -0.000622642 0.000909482 4 6 -0.001208768 0.001548584 0.000203965 5 6 -0.015793103 0.006491659 0.006752892 6 1 -0.000077631 -0.000367014 -0.000242484 7 1 -0.001864094 0.000619437 0.000909486 8 1 -0.000078747 0.000367200 -0.000242107 9 1 0.000024107 -0.000192216 -0.000281900 10 1 0.000022982 0.000192145 -0.000281210 11 6 0.017908136 -0.000969649 -0.006984811 12 1 0.000524320 0.000069780 -0.000262832 13 1 0.000484736 0.000061102 -0.000095282 14 6 0.017908165 0.001000493 -0.006985078 15 1 0.000483947 -0.000060133 -0.000094913 16 1 0.000525223 -0.000068817 -0.000263169 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908165 RMS 0.005466503 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117631 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56717 # 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 -1.234427 -0.729462 -0.274728 2 6 0 -0.468447 -1.454686 0.557313 3 1 0 -0.342633 -2.522980 0.461021 4 6 0 -1.235674 0.727551 -0.274606 5 6 0 -0.470783 1.453935 0.557425 6 1 0 0.001474 -1.045199 1.444405 7 1 0 -0.346777 2.522452 0.461270 8 1 0 -0.000018 1.045109 1.444373 9 1 0 -1.804979 1.204266 -1.074358 10 1 0 -1.802786 -1.207010 -1.074656 11 6 0 1.606070 0.668865 -0.298687 12 1 0 2.002886 1.260213 0.515856 13 1 0 1.309491 1.255090 -1.159195 14 6 0 1.607273 -0.666357 -0.298350 15 1 0 1.311842 -1.253548 -1.158597 16 1 0 2.005094 -1.256574 0.516522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343491 0.000000 3 H 2.133853 1.079979 0.000000 4 C 1.457013 2.458228 3.450307 0.000000 5 C 2.458222 2.908622 3.980147 1.343491 0.000000 6 H 2.140692 1.084176 1.808118 2.761915 2.693591 7 H 3.450299 3.980158 5.045434 2.133852 1.079978 8 H 2.761915 2.693561 3.716937 2.140696 1.084175 9 H 2.168926 3.393920 4.288147 1.091315 2.122529 10 H 1.091315 2.122529 2.494420 2.168922 3.393899 11 C 3.166121 3.089632 3.816081 2.842452 2.379618 12 H 3.881241 3.671496 4.451630 3.375919 2.481592 13 H 3.345483 3.667472 4.430398 2.745662 2.481069 14 C 2.842499 2.379545 2.797467 3.166368 3.089710 15 H 2.745793 2.480772 2.640436 3.346046 3.667826 16 H 3.376155 2.481797 2.668086 3.881393 3.671308 6 7 8 9 10 6 H 0.000000 7 H 3.716984 0.000000 8 H 2.090308 1.808115 0.000000 9 H 3.829822 2.494418 3.102777 0.000000 10 H 3.102775 4.288114 3.829820 2.411277 0.000000 11 C 2.924229 2.797666 2.399862 3.538867 3.967535 12 H 3.191047 2.667798 2.218116 4.126954 4.806252 13 H 3.712273 2.641087 2.921896 3.116041 3.969301 14 C 2.399856 3.816260 2.923967 3.967983 3.538850 15 H 2.921659 4.430932 3.712176 3.970204 3.116106 16 H 2.218139 4.451449 3.190474 4.806589 4.127258 11 12 13 14 15 11 C 0.000000 12 H 1.081960 0.000000 13 H 1.082632 1.812904 0.000000 14 C 1.335223 2.128642 2.126426 0.000000 15 H 2.126426 3.098440 2.508639 1.082634 0.000000 16 H 2.128639 2.516789 3.098443 1.081959 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242515 3.5139446 2.2845276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2887878644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942780976779E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001285847 -0.001150176 0.000186742 2 6 -0.014525464 -0.005846756 0.006195329 3 1 -0.001889573 -0.000576387 0.000882222 4 6 -0.001284266 0.001147533 0.000184552 5 6 -0.014532191 0.005822052 0.006196337 6 1 -0.000196482 -0.000413034 -0.000133295 7 1 -0.001890274 0.000573127 0.000882308 8 1 -0.000197501 0.000412920 -0.000133024 9 1 -0.000019469 -0.000172643 -0.000224613 10 1 -0.000020443 0.000172519 -0.000224018 11 6 0.016667179 -0.000655286 -0.006452295 12 1 0.000654766 0.000058018 -0.000302651 13 1 0.000598556 0.000048663 -0.000151312 14 6 0.016667499 0.000683842 -0.006452403 15 1 0.000597916 -0.000047560 -0.000150963 16 1 0.000655595 -0.000056834 -0.000302918 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667499 RMS 0.005050983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251596 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82844 # 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 -1.235884 -0.730627 -0.274499 2 6 0 -0.484157 -1.460882 0.563946 3 1 0 -0.367700 -2.530519 0.472455 4 6 0 -1.237129 0.728713 -0.274380 5 6 0 -0.486501 1.460105 0.564059 6 1 0 -0.001415 -1.050687 1.443426 7 1 0 -0.371853 2.529949 0.472706 8 1 0 -0.002920 1.050595 1.443397 9 1 0 -1.805486 1.202113 -1.077141 10 1 0 -1.803305 -1.204858 -1.077432 11 6 0 1.624158 0.668115 -0.305653 12 1 0 2.012129 1.261030 0.511779 13 1 0 1.317802 1.255820 -1.161538 14 6 0 1.625361 -0.665576 -0.305316 15 1 0 1.320145 -1.254262 -1.160936 16 1 0 2.014348 -1.257375 0.512442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342146 0.000000 3 H 2.133377 1.079841 0.000000 4 C 1.459340 2.462535 3.454890 0.000000 5 C 2.462531 2.920988 3.993443 1.342146 0.000000 6 H 2.139537 1.083875 1.807444 2.764798 2.704195 7 H 3.454883 3.993454 5.060471 2.133376 1.079841 8 H 2.764799 2.704171 3.728293 2.139541 1.083874 9 H 2.168908 3.395676 4.289641 1.091587 2.121278 10 H 1.091587 2.121278 2.494091 2.168904 3.395658 11 C 3.183911 3.119908 3.847624 2.862099 2.416304 12 H 3.890311 3.693640 4.476716 3.385127 2.507093 13 H 3.354716 3.688471 4.455021 2.755460 2.504981 14 C 2.862150 2.416236 2.838174 3.184155 3.119983 15 H 2.755585 2.504679 2.673129 3.355267 3.688816 16 H 3.385373 2.507308 2.701231 3.890467 3.693454 6 7 8 9 10 6 H 0.000000 7 H 3.728335 0.000000 8 H 2.101282 1.807441 0.000000 9 H 3.831845 2.494088 3.102468 0.000000 10 H 3.102467 4.289611 3.831844 2.406972 0.000000 11 C 2.942116 2.838367 2.419266 3.555672 3.981352 12 H 3.204117 2.700936 2.229937 4.135496 4.812872 13 H 3.721041 2.673779 2.927817 3.124890 3.975338 14 C 2.419258 3.847800 2.941860 3.981794 3.555662 15 H 2.927570 4.455547 3.720943 3.976225 3.124956 16 H 2.229967 4.476534 3.203556 4.813209 4.135810 11 12 13 14 15 11 C 0.000000 12 H 1.081789 0.000000 13 H 1.082492 1.811659 0.000000 14 C 1.333691 2.128156 2.125904 0.000000 15 H 2.125904 3.098954 2.510083 1.082494 0.000000 16 H 2.128154 2.518406 3.098957 1.081788 1.811662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978113 3.4582809 2.2574552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9556192641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916129122503E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322541 -0.000844239 0.000195718 2 6 -0.013209358 -0.005137245 0.005587840 3 1 -0.001845801 -0.000513072 0.000826824 4 6 -0.001320966 0.000841724 0.000193728 5 6 -0.013215334 0.005114808 0.005588666 6 1 -0.000275133 -0.000431021 -0.000050663 7 1 -0.001846416 0.000509904 0.000826943 8 1 -0.000276073 0.000430701 -0.000050453 9 1 -0.000048756 -0.000153854 -0.000177472 10 1 -0.000049600 0.000153696 -0.000176960 11 6 0.015313124 -0.000444060 -0.005875906 12 1 0.000731340 0.000047309 -0.000320503 13 1 0.000660205 0.000037919 -0.000185735 14 6 0.015313552 0.000470189 -0.005875904 15 1 0.000659690 -0.000036758 -0.000185418 16 1 0.000732066 -0.000046001 -0.000320704 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313552 RMS 0.004607906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726844 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08973 # 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 -1.237521 -0.731551 -0.274241 2 6 0 -0.499690 -1.466783 0.570458 3 1 0 -0.394047 -2.537867 0.484009 4 6 0 -1.238763 0.729634 -0.274124 5 6 0 -0.502041 1.465980 0.570572 6 1 0 -0.005549 -1.056817 1.443319 7 1 0 -0.398210 2.537251 0.484262 8 1 0 -0.007067 1.056720 1.443292 9 1 0 -1.806378 1.200018 -1.079555 10 1 0 -1.804208 -1.202766 -1.079840 11 6 0 1.642235 0.667545 -0.312549 12 1 0 2.023024 1.261732 0.507130 13 1 0 1.327515 1.256430 -1.164424 14 6 0 1.643438 -0.664975 -0.312212 15 1 0 1.329851 -1.254856 -1.163817 16 1 0 2.025252 -1.258057 0.507789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341073 0.000000 3 H 2.132878 1.079747 0.000000 4 C 1.461186 2.466536 3.459028 0.000000 5 C 2.466533 2.932764 4.006238 1.341073 0.000000 6 H 2.138589 1.083574 1.806852 2.768002 2.715271 7 H 3.459023 4.006248 5.075120 2.132876 1.079747 8 H 2.768005 2.715250 3.740458 2.138593 1.083574 9 H 2.168661 3.397323 4.290827 1.091864 2.120130 10 H 1.091864 2.120130 2.493325 2.168658 3.397308 11 C 3.201863 3.150064 3.880156 2.881923 2.452615 12 H 3.900624 3.716570 4.503301 3.395989 2.534106 13 H 3.365101 3.710039 4.480825 2.766935 2.530098 14 C 2.881978 2.452551 2.879764 3.202104 3.150136 15 H 2.767055 2.529792 2.708002 3.365640 3.710375 16 H 3.396243 2.534330 2.737058 3.900782 3.716386 6 7 8 9 10 6 H 0.000000 7 H 3.740495 0.000000 8 H 2.113538 1.806849 0.000000 9 H 3.834212 2.493322 3.102066 0.000000 10 H 3.102064 4.290801 3.834212 2.402785 0.000000 11 C 2.961703 2.879952 2.440211 3.572780 3.995593 12 H 3.219818 2.736758 2.244927 4.145563 4.820780 13 H 3.732090 2.708652 2.936184 3.135549 3.982774 14 C 2.440202 3.880329 2.961451 3.996029 3.572777 15 H 2.935928 4.481343 3.731990 3.983647 3.135617 16 H 2.244964 4.503119 3.219266 4.821118 4.145888 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.082370 1.810484 0.000000 14 C 1.332520 2.127817 2.125528 0.000000 15 H 2.125527 3.099317 2.511287 1.082372 0.000000 16 H 2.127815 2.519790 3.099319 1.081633 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725732 3.4028004 2.2305198 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189956242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891740367437E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001340446 -0.000615797 0.000217946 2 6 -0.011905679 -0.004442300 0.004978641 3 1 -0.001749414 -0.000441758 0.000754122 4 6 -0.001338959 0.000613390 0.000216181 5 6 -0.011910888 0.004422104 0.004979326 6 1 -0.000323396 -0.000426555 0.000009422 7 1 -0.001749923 0.000438756 0.000754249 8 1 -0.000324259 0.000426105 0.000009590 9 1 -0.000066526 -0.000136125 -0.000140403 10 1 -0.000067252 0.000135953 -0.000139964 11 6 0.013940168 -0.000301658 -0.005294721 12 1 0.000766121 0.000037753 -0.000321972 13 1 0.000681760 0.000028959 -0.000202973 14 6 0.013940605 0.000325360 -0.005294634 15 1 0.000681346 -0.000027793 -0.000202690 16 1 0.000766741 -0.000036392 -0.000322120 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940605 RMS 0.004164735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442232 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35103 # 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 -1.239355 -0.732287 -0.273933 2 6 0 -0.515072 -1.472372 0.576843 3 1 0 -0.421243 -2.544898 0.495509 4 6 0 -1.240595 0.730367 -0.273818 5 6 0 -0.517429 1.471543 0.576958 6 1 0 -0.010757 -1.063399 1.443964 7 1 0 -0.425414 2.544236 0.495764 8 1 0 -0.012288 1.063294 1.443939 9 1 0 -1.807574 1.197978 -1.081684 10 1 0 -1.805415 -1.200729 -1.081962 11 6 0 1.660330 0.667103 -0.319376 12 1 0 2.035342 1.262329 0.502027 13 1 0 1.338364 1.256940 -1.167744 14 6 0 1.661534 -0.664503 -0.319038 15 1 0 1.340694 -1.255348 -1.167133 16 1 0 2.037580 -1.258632 0.502685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340198 0.000000 3 H 2.132347 1.079690 0.000000 4 C 1.462655 2.470237 3.462739 0.000000 5 C 2.470235 2.943916 4.018418 1.340198 0.000000 6 H 2.137816 1.083279 1.806351 2.771439 2.726600 7 H 3.462735 4.018427 5.089135 2.132346 1.079689 8 H 2.771442 2.726583 3.753107 2.137819 1.083278 9 H 2.168239 3.398830 4.291687 1.092141 2.119057 10 H 1.092141 2.119058 2.492215 2.168236 3.398817 11 C 3.220020 3.180085 3.913302 2.901973 2.488608 12 H 3.912065 3.740161 4.530986 3.408326 2.562426 13 H 3.376471 3.732017 4.507394 2.779822 2.556170 14 C 2.902031 2.488548 2.921872 3.220258 3.180154 15 H 2.779937 2.555859 2.744401 3.377000 3.732346 16 H 3.408588 2.562658 2.774949 3.912225 3.739979 6 7 8 9 10 6 H 0.000000 7 H 3.753139 0.000000 8 H 2.126693 1.806349 0.000000 9 H 3.836832 2.492211 3.101607 0.000000 10 H 3.101606 4.291664 3.836832 2.398708 0.000000 11 C 2.982706 2.922055 2.462498 3.590167 4.010202 12 H 3.237712 2.774643 2.262654 4.156957 4.829813 13 H 3.745012 2.745050 2.946633 3.147667 3.991345 14 C 2.462489 3.913471 2.982457 4.010633 3.590170 15 H 2.946368 4.507904 3.744911 3.992205 3.147735 16 H 2.262698 4.530805 3.237168 4.830152 4.157291 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 1.082265 1.809404 0.000000 14 C 1.331607 2.127572 2.125249 0.000000 15 H 2.125248 3.099569 2.512289 1.082266 0.000000 16 H 2.127571 2.520962 3.099570 1.081494 1.809406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486541 3.3476078 2.2037701 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2810442664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869636490902E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001350892 -0.000447623 0.000244018 2 6 -0.010650535 -0.003787676 0.004393744 3 1 -0.001616288 -0.000369149 0.000672463 4 6 -0.001349545 0.000445294 0.000242486 5 6 -0.010654992 0.003769628 0.004394318 6 1 -0.000350321 -0.000405269 0.000052024 7 1 -0.001616685 0.000366376 0.000672580 8 1 -0.000351106 0.000404740 0.000052163 9 1 -0.000075603 -0.000119434 -0.000112037 10 1 -0.000076223 0.000119260 -0.000111665 11 6 0.012600782 -0.000204723 -0.004730638 12 1 0.000770352 0.000029413 -0.000312196 13 1 0.000674667 0.000021685 -0.000207364 14 6 0.012601184 0.000226082 -0.004730482 15 1 0.000674336 -0.000020552 -0.000207114 16 1 0.000770869 -0.000028051 -0.000312301 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601184 RMS 0.003736485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326848 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61234 # 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 -1.241417 -0.732874 -0.273559 2 6 0 -0.530323 -1.477635 0.583099 3 1 0 -0.448881 -2.551515 0.506809 4 6 0 -1.242656 0.730950 -0.273447 5 6 0 -0.532686 1.476780 0.583215 6 1 0 -0.016939 -1.070254 1.445276 7 1 0 -0.453059 2.550806 0.507066 8 1 0 -0.018484 1.070139 1.445253 9 1 0 -1.809008 1.195995 -1.083602 10 1 0 -1.806859 -1.198749 -1.083874 11 6 0 1.678478 0.666757 -0.326137 12 1 0 2.048919 1.262830 0.496563 13 1 0 1.350143 1.257367 -1.171405 14 6 0 1.679682 -0.664125 -0.325800 15 1 0 1.352467 -1.255755 -1.170790 16 1 0 2.051165 -1.259109 0.497219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339473 0.000000 3 H 2.131794 1.079662 0.000000 4 C 1.463824 2.473649 3.466043 0.000000 5 C 2.473647 2.954417 4.029892 1.339473 0.000000 6 H 2.137186 1.082992 1.805943 2.775018 2.737979 7 H 3.466040 4.029900 5.102323 2.131792 1.079662 8 H 2.775020 2.737964 3.765940 2.137189 1.082992 9 H 2.167686 3.400180 4.292224 1.092416 2.118045 10 H 1.092416 2.118046 2.490854 2.167684 3.400170 11 C 3.238443 3.209974 3.946737 2.922314 2.524343 12 H 3.924568 3.764324 4.559423 3.422028 2.591905 13 H 3.388711 3.754288 4.534366 2.793930 2.582998 14 C 2.922375 2.524286 2.964162 3.238678 3.210040 15 H 2.794041 2.582685 2.781760 3.389231 3.754609 16 H 3.422298 2.592145 2.814363 3.924731 3.764143 6 7 8 9 10 6 H 0.000000 7 H 3.765968 0.000000 8 H 2.140394 1.805942 0.000000 9 H 3.839612 2.490850 3.101117 0.000000 10 H 3.101116 4.292205 3.839612 2.394745 0.000000 11 C 3.004921 2.964341 2.486005 3.607825 4.025151 12 H 3.257469 2.814052 2.282827 4.169531 4.839853 13 H 3.759488 2.782407 2.958901 3.160966 4.000853 14 C 2.485995 3.946902 3.004675 4.025577 3.607834 15 H 2.958630 4.534869 3.759385 4.001700 3.161035 16 H 2.282879 4.559242 3.256933 4.840193 4.169874 11 12 13 14 15 11 C 0.000000 12 H 1.081372 0.000000 13 H 1.082175 1.808435 0.000000 14 C 1.330883 2.127387 2.125036 0.000000 15 H 2.125035 3.099740 2.513123 1.082176 0.000000 16 H 2.127385 2.521940 3.099740 1.081372 1.808437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261263 3.2927427 2.1772254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9431465818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849769415814E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001359146 -0.000325137 0.000268402 2 6 -0.009462613 -0.003184275 0.003846015 3 1 -0.001460073 -0.000299907 0.000587920 4 6 -0.001357962 0.000322859 0.000267102 5 6 -0.009466353 0.003168252 0.003846498 6 1 -0.000362738 -0.000372097 0.000081706 7 1 -0.001460365 0.000297404 0.000588018 8 1 -0.000363440 0.000371524 0.000081827 9 1 -0.000078542 -0.000103665 -0.000090708 10 1 -0.000079066 0.000103498 -0.000090395 11 6 0.011323610 -0.000138082 -0.004195526 12 1 0.000753077 0.000022324 -0.000295233 13 1 0.000648206 0.000015930 -0.000202611 14 6 0.011323963 0.000157225 -0.004195317 15 1 0.000647942 -0.000014856 -0.000202393 16 1 0.000753499 -0.000020997 -0.000295303 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323963 RMS 0.003331154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320778 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87364 # 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 -1.243748 -0.733342 -0.273110 2 6 0 -0.545456 -1.482556 0.589227 3 1 0 -0.476579 -2.557644 0.517788 4 6 0 -1.244985 0.731414 -0.273000 5 6 0 -0.547825 1.481675 0.589344 6 1 0 -0.024054 -1.077211 1.447200 7 1 0 -0.480763 2.556887 0.518047 8 1 0 -0.025612 1.077086 1.447180 9 1 0 -1.810628 1.194077 -1.085375 10 1 0 -1.808489 -1.196834 -1.085640 11 6 0 1.696714 0.666482 -0.332836 12 1 0 2.063635 1.263242 0.490804 13 1 0 1.362696 1.257724 -1.175333 14 6 0 1.697919 -0.663819 -0.332498 15 1 0 1.365016 -1.256092 -1.174714 16 1 0 2.065889 -1.259494 0.491458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338865 0.000000 3 H 2.131231 1.079658 0.000000 4 C 1.464756 2.476780 3.468962 0.000000 5 C 2.476779 2.964231 4.040581 1.338865 0.000000 6 H 2.136672 1.082720 1.805621 2.778648 2.749209 7 H 3.468960 4.040588 5.114533 2.131230 1.079658 8 H 2.778651 2.749197 3.778677 2.136674 1.082719 9 H 2.167041 3.401369 4.292461 1.092686 2.117090 10 H 1.092686 2.117090 2.489331 2.167040 3.401360 11 C 3.257206 3.239736 3.980170 2.943024 2.559865 12 H 3.938108 3.788990 4.588310 3.437034 2.622431 13 H 3.401750 3.776751 4.561428 2.809129 2.610426 14 C 2.943088 2.559812 3.006327 3.257438 3.239800 15 H 2.809236 2.610110 2.819587 3.402260 3.777066 16 H 3.437310 2.622678 2.854826 3.938274 3.788811 6 7 8 9 10 6 H 0.000000 7 H 3.778701 0.000000 8 H 2.154298 1.805620 0.000000 9 H 3.842464 2.489328 3.100613 0.000000 10 H 3.100613 4.292445 3.842465 2.390911 0.000000 11 C 3.028207 3.006500 2.510669 3.625758 4.040434 12 H 3.278851 2.854510 2.305269 4.183186 4.850824 13 H 3.775272 2.820230 2.972810 3.175237 4.011148 14 C 2.510660 3.980331 3.027964 4.040855 3.625772 15 H 2.972532 4.561924 3.775167 4.011985 3.175307 16 H 2.305327 4.588127 3.278321 4.851165 4.183536 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082098 1.807583 0.000000 14 C 1.330302 2.127237 2.124870 0.000000 15 H 2.124870 3.099848 2.513817 1.082099 0.000000 16 H 2.127236 2.522737 3.099848 1.081265 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050451 3.2382071 2.1508895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6062122474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832045901741E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366796 -0.000236467 0.000287757 2 6 -0.008351226 -0.002635632 0.003341350 3 1 -0.001292063 -0.000237022 0.000504822 4 6 -0.001365782 0.000234217 0.000286677 5 6 -0.008354291 0.002621497 0.003341755 6 1 -0.000365189 -0.000331130 0.000101906 7 1 -0.001292260 0.000234811 0.000504898 8 1 -0.000365804 0.000330537 0.000102014 9 1 -0.000077365 -0.000088726 -0.000074739 10 1 -0.000077804 0.000088572 -0.000074479 11 6 0.010123598 -0.000091928 -0.003695513 12 1 0.000721108 0.000016480 -0.000274030 13 1 0.000609368 0.000011481 -0.000191637 14 6 0.010123900 0.000109004 -0.003695261 15 1 0.000609161 -0.000010482 -0.000191448 16 1 0.000721446 -0.000015213 -0.000274071 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123900 RMS 0.002952835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372652 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13495 # 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 -1.246398 -0.733716 -0.272578 2 6 0 -0.560474 -1.487111 0.595228 3 1 0 -0.503978 -2.563226 0.528345 4 6 0 -1.247633 0.731784 -0.272469 5 6 0 -0.562848 1.486204 0.595345 6 1 0 -0.032094 -1.084104 1.449703 7 1 0 -0.508168 2.562423 0.528606 8 1 0 -0.033665 1.083965 1.449685 9 1 0 -1.812400 1.192239 -1.087056 10 1 0 -1.810269 -1.194999 -1.087316 11 6 0 1.715076 0.666261 -0.339474 12 1 0 2.079405 1.263572 0.484797 13 1 0 1.375904 1.258024 -1.179459 14 6 0 1.716282 -0.663568 -0.339136 15 1 0 1.378220 -1.256371 -1.178836 16 1 0 2.081665 -1.259797 0.485451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338351 0.000000 3 H 2.130675 1.079671 0.000000 4 C 1.465500 2.479633 3.471515 0.000000 5 C 2.479632 2.973316 4.050413 1.338351 0.000000 6 H 2.136249 1.082464 1.805375 2.782240 2.760093 7 H 3.471514 4.050419 5.125651 2.130673 1.079671 8 H 2.782243 2.760083 3.791051 2.136250 1.082464 9 H 2.166341 3.402398 4.292436 1.092946 2.116192 10 H 1.092946 2.116193 2.487731 2.166339 3.402390 11 C 3.276392 3.269374 4.013341 2.964192 2.595214 12 H 3.952688 3.814107 4.617375 3.453322 2.653919 13 H 3.415543 3.799321 4.588301 2.825334 2.638324 14 C 2.964258 2.595164 3.048078 3.276621 3.269436 15 H 2.825437 2.638006 2.857448 3.416045 3.799629 16 H 3.453604 2.654171 2.895915 3.952856 3.813929 6 7 8 9 10 6 H 0.000000 7 H 3.791072 0.000000 8 H 2.168070 1.805374 0.000000 9 H 3.845305 2.487728 3.100109 0.000000 10 H 3.100108 4.292422 3.845306 2.387238 0.000000 11 C 3.052465 3.048246 2.536467 3.643984 4.056059 12 H 3.301675 2.895594 2.329877 4.197851 4.862682 13 H 3.792165 2.858088 2.988240 3.190321 4.022128 14 C 2.536457 4.013498 3.052223 4.056476 3.644002 15 H 2.987955 4.588791 3.792059 4.022955 3.190393 16 H 2.329942 4.617192 3.301150 4.863024 4.198208 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082033 1.806846 0.000000 14 C 1.329830 2.127109 2.124739 0.000000 15 H 2.124739 3.099911 2.514396 1.082033 0.000000 16 H 2.127108 2.523370 3.099911 1.081174 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854649 3.1839854 2.1247615 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708835298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816343332131E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001372959 -0.000172432 0.000300109 2 6 -0.007320759 -0.002141979 0.002881937 3 1 -0.001121438 -0.000182199 0.000426248 4 6 -0.001372104 0.000170196 0.000299231 5 6 -0.007323201 0.002129591 0.002882276 6 1 -0.000360402 -0.000285727 0.000114941 7 1 -0.001121556 0.000180285 0.000426303 8 1 -0.000360927 0.000285131 0.000115038 9 1 -0.000073734 -0.000074582 -0.000062644 10 1 -0.000074098 0.000074444 -0.000062432 11 6 0.009007734 -0.000059871 -0.003233397 12 1 0.000679433 0.000011813 -0.000250647 13 1 0.000563242 0.000008106 -0.000176672 14 6 0.009007989 0.000075036 -0.003233115 15 1 0.000563081 -0.000007189 -0.000176510 16 1 0.000679698 -0.000010620 -0.000250666 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007989 RMS 0.002603426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441085 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39626 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249422 -0.734014 -0.271958 2 6 0 -0.575372 -1.491272 0.601100 3 1 0 -0.530747 -2.568221 0.538401 4 6 0 -1.250655 0.732078 -0.271851 5 6 0 -0.577750 1.490340 0.601218 6 1 0 -0.041067 -1.090764 1.452763 7 1 0 -0.534940 2.567372 0.538663 8 1 0 -0.042650 1.090610 1.452746 9 1 0 -1.814301 1.190502 -1.088689 10 1 0 -1.812179 -1.193266 -1.088944 11 6 0 1.733597 0.666084 -0.346050 12 1 0 2.096164 1.263830 0.478582 13 1 0 1.389674 1.258278 -1.183724 14 6 0 1.734803 -0.663360 -0.345711 15 1 0 1.391986 -1.256603 -1.183097 16 1 0 2.098431 -1.260025 0.479236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337913 0.000000 3 H 2.130138 1.079695 0.000000 4 C 1.466093 2.482203 3.473723 0.000000 5 C 2.482203 2.981613 4.059320 1.337914 0.000000 6 H 2.135896 1.082228 1.805194 2.785704 2.770425 7 H 3.473721 4.059325 5.135594 2.130137 1.079695 8 H 2.785706 2.770417 3.802804 2.135898 1.082228 9 H 2.165618 3.403269 4.292194 1.093194 2.115359 10 H 1.093194 2.115360 2.486126 2.165617 3.403263 11 C 3.296084 3.298881 4.046015 2.985904 2.630407 12 H 3.968329 3.839622 4.646381 3.470895 2.686292 13 H 3.430070 3.821914 4.614740 2.842488 2.666576 14 C 2.985972 2.630361 3.089153 3.296310 3.298939 15 H 2.842589 2.666257 2.894961 3.430564 3.822216 16 H 3.471181 2.686549 2.937253 3.968499 3.839445 6 7 8 9 10 6 H 0.000000 7 H 3.802821 0.000000 8 H 2.181375 1.805193 0.000000 9 H 3.848053 2.486123 3.099616 0.000000 10 H 3.099615 4.292183 3.848053 2.383769 0.000000 11 C 3.077609 3.089316 2.563386 3.662528 4.072051 12 H 3.325793 2.936927 2.356592 4.213485 4.875408 13 H 3.809998 2.895597 3.005103 3.206101 4.033722 14 C 2.563376 4.046168 3.077369 4.072464 3.662551 15 H 3.004813 4.615223 3.809890 4.034540 3.206174 16 H 2.356662 4.646196 3.325273 4.875750 4.213848 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806217 0.000000 14 C 1.329444 2.126993 2.124634 0.000000 15 H 2.124634 3.099939 2.514882 1.081978 0.000000 16 H 2.126992 2.523856 3.099939 1.081097 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674465 3.1300597 2.0988413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376805491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802520253781E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001375271 -0.000126126 0.000304409 2 6 -0.006373072 -0.001702609 0.002467970 3 1 -0.000955517 -0.000136095 0.000354383 4 6 -0.001374561 0.000123899 0.000303711 5 6 -0.006374944 0.001691824 0.002468249 6 1 -0.000349879 -0.000238670 0.000122219 7 1 -0.000955576 0.000134467 0.000354422 8 1 -0.000350311 0.000238083 0.000122303 9 1 -0.000069000 -0.000061285 -0.000053156 10 1 -0.000069297 0.000061162 -0.000052986 11 6 0.007978370 -0.000037654 -0.002810078 12 1 0.000631718 0.000008198 -0.000226501 13 1 0.000513477 0.000005579 -0.000159403 14 6 0.007978586 0.000051065 -0.002809777 15 1 0.000513355 -0.000004748 -0.000159262 16 1 0.000631923 -0.000007089 -0.000226504 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978586 RMS 0.002283588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496429 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65756 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252877 -0.734253 -0.271251 2 6 0 -0.590134 -1.495005 0.606839 3 1 0 -0.556586 -2.572599 0.547899 4 6 0 -1.254108 0.732311 -0.271146 5 6 0 -0.592517 1.494048 0.606958 6 1 0 -0.050977 -1.097023 1.456354 7 1 0 -0.560782 2.571705 0.548162 8 1 0 -0.052571 1.096853 1.456340 9 1 0 -1.816332 1.188894 -1.090301 10 1 0 -1.814218 -1.191661 -1.090551 11 6 0 1.752306 0.665941 -0.352559 12 1 0 2.113863 1.264023 0.472191 13 1 0 1.403929 1.258495 -1.188074 14 6 0 1.753512 -0.663185 -0.352219 15 1 0 1.406237 -1.256796 -1.187444 16 1 0 2.116135 -1.260187 0.472844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337540 0.000000 3 H 2.129634 1.079726 0.000000 4 C 1.466564 2.484482 3.475600 0.000000 5 C 2.484482 2.989054 4.067235 1.337540 0.000000 6 H 2.135599 1.082014 1.805064 2.788950 2.779998 7 H 3.475600 4.067239 5.144306 2.129634 1.079726 8 H 2.788952 2.779991 3.813682 2.135601 1.082014 9 H 2.164906 3.403991 4.291793 1.093425 2.114599 10 H 1.093425 2.114599 2.484582 2.164905 3.403986 11 C 3.316365 3.328236 4.077983 3.008248 2.665451 12 H 3.985065 3.865484 4.675114 3.489770 2.719479 13 H 3.445319 3.844446 4.640528 2.860557 2.695074 14 C 3.008318 2.665407 3.129317 3.316589 3.328292 15 H 2.860655 2.694753 2.931796 3.445807 3.844742 16 H 3.490061 2.719741 2.978506 3.985236 3.865306 6 7 8 9 10 6 H 0.000000 7 H 3.813696 0.000000 8 H 2.193876 1.805063 0.000000 9 H 3.850629 2.484579 3.099145 0.000000 10 H 3.099145 4.291783 3.850629 2.380555 0.000000 11 C 3.103552 3.129474 2.591405 3.681429 4.088448 12 H 3.351066 2.978175 2.385358 4.230066 4.889004 13 H 3.828605 2.932427 3.023317 3.222497 4.045892 14 C 2.591396 4.078131 3.103314 4.088856 3.681455 15 H 3.023023 4.641003 3.828495 4.046701 3.222570 16 H 2.385433 4.674928 3.350550 4.889347 4.230434 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805690 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124550 3.099943 2.515292 1.081930 0.000000 16 H 2.126883 2.524211 3.099942 1.081034 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510585 3.0764220 2.0731340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070991147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790423841181E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001370663 -0.000092486 0.000300403 2 6 -0.005508708 -0.001316846 0.002098472 3 1 -0.000799976 -0.000098588 0.000290694 4 6 -0.001370077 0.000090271 0.000299856 5 6 -0.005510076 0.001307520 0.002098702 6 1 -0.000334439 -0.000192309 0.000124544 7 1 -0.000799990 0.000097231 0.000290717 8 1 -0.000334784 0.000191743 0.000124617 9 1 -0.000064227 -0.000048959 -0.000045248 10 1 -0.000064464 0.000048850 -0.000045113 11 6 0.007035184 -0.000022370 -0.002425381 12 1 0.000580711 0.000005477 -0.000202570 13 1 0.000462686 0.000003700 -0.000141091 14 6 0.007035360 0.000034181 -0.002425069 15 1 0.000462595 -0.000002955 -0.000140972 16 1 0.000580868 -0.000004459 -0.000202560 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035360 RMS 0.001993244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91886 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256818 -0.734443 -0.270461 2 6 0 -0.604738 -1.498273 0.612441 3 1 0 -0.581241 -2.576342 0.556813 4 6 0 -1.258049 0.732494 -0.270357 5 6 0 -0.607124 1.497291 0.612560 6 1 0 -0.061803 -1.102717 1.460439 7 1 0 -0.585439 2.575407 0.557077 8 1 0 -0.063407 1.102529 1.460427 9 1 0 -1.818516 1.187443 -1.091901 10 1 0 -1.816408 -1.190214 -1.092147 11 6 0 1.771222 0.665825 -0.358990 12 1 0 2.132456 1.264161 0.465651 13 1 0 1.418601 1.258681 -1.192457 14 6 0 1.772429 -0.663038 -0.358650 15 1 0 1.420906 -1.256959 -1.191822 16 1 0 2.134733 -1.260292 0.466304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 H 2.129174 1.079760 0.000000 4 C 1.466938 2.486457 3.477166 0.000000 5 C 2.486457 2.995565 4.074098 1.337221 0.000000 6 H 2.135346 1.081825 1.804973 2.791892 2.788605 7 H 3.477165 4.074101 5.151751 2.129173 1.079760 8 H 2.791894 2.788599 3.823449 2.135347 1.081825 9 H 2.164235 3.404571 4.291292 1.093634 2.113921 10 H 1.093634 2.113921 2.483155 2.164234 3.404567 11 C 3.337307 3.357408 4.109067 3.031301 2.700329 12 H 4.002931 3.891634 4.703395 3.509971 2.753403 13 H 3.461284 3.866826 4.665481 2.879512 2.723707 14 C 3.031372 2.700288 3.168370 3.337529 3.357461 15 H 2.879607 2.723386 2.967675 3.461766 3.867117 16 H 3.510265 2.753669 3.019387 4.003103 3.891457 6 7 8 9 10 6 H 0.000000 7 H 3.823461 0.000000 8 H 2.205246 1.804973 0.000000 9 H 3.852962 2.483153 3.098709 0.000000 10 H 3.098708 4.291285 3.852962 2.377658 0.000000 11 C 3.130184 3.168522 2.620469 3.700738 4.105301 12 H 3.377349 3.019052 2.416096 4.247591 4.903490 13 H 3.847811 2.968301 3.042783 3.239461 4.058624 14 C 2.620460 4.109211 3.129946 4.105706 3.700768 15 H 3.042484 4.665951 3.847700 4.059426 3.239536 16 H 2.416176 4.703207 3.376836 4.903834 4.247964 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805254 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080984 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363727 3.0230829 2.0476516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796653759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779895645187E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001356027 -0.000067846 0.000288620 2 6 -0.004727448 -0.000984290 0.001771688 3 1 -0.000658927 -0.000068998 0.000235940 4 6 -0.001355549 0.000065655 0.000288202 5 6 -0.004728378 0.000976283 0.001771874 6 1 -0.000314638 -0.000148654 0.000122436 7 1 -0.000658910 0.000067883 0.000235954 8 1 -0.000314899 0.000148118 0.000122498 9 1 -0.000060193 -0.000037787 -0.000038144 10 1 -0.000060381 0.000037690 -0.000038040 11 6 0.006176330 -0.000011993 -0.002078516 12 1 0.000528542 0.000003482 -0.000179544 13 1 0.000412703 0.000002303 -0.000122669 14 6 0.006176482 0.000022351 -0.002078206 15 1 0.000412636 -0.000001641 -0.000122567 16 1 0.000528658 -0.000002556 -0.000179525 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176482 RMS 0.001731824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508242 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18015 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261298 -0.734594 -0.269595 2 6 0 -0.619152 -1.501042 0.617894 3 1 0 -0.604519 -2.579447 0.565148 4 6 0 -1.262527 0.732638 -0.269493 5 6 0 -0.621541 1.500036 0.618014 6 1 0 -0.073486 -1.107696 1.464957 7 1 0 -0.608717 2.578472 0.565413 8 1 0 -0.075100 1.107488 1.464947 9 1 0 -1.820903 1.186180 -1.093479 10 1 0 -1.818802 -1.188954 -1.093722 11 6 0 1.790359 0.665732 -0.365331 12 1 0 2.151902 1.264252 0.458989 13 1 0 1.433625 1.258843 -1.196820 14 6 0 1.791565 -0.662913 -0.364990 15 1 0 1.435928 -1.257097 -1.196182 16 1 0 2.154183 -1.260349 0.459644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336948 0.000000 3 H 2.128764 1.079793 0.000000 4 C 1.467233 2.488114 3.478435 0.000000 5 C 2.488114 3.001079 4.079861 1.336948 0.000000 6 H 2.135128 1.081660 1.804910 2.794452 2.796059 7 H 3.478434 4.079864 5.157920 2.128764 1.079793 8 H 2.794453 2.796054 3.831894 2.135129 1.081660 9 H 2.163635 3.405020 4.290755 1.093818 2.113335 10 H 1.093818 2.113335 2.481895 2.163634 3.405017 11 C 3.358971 3.386353 4.139133 3.055122 2.735012 12 H 4.021959 3.918015 4.731083 3.531518 2.787986 13 H 3.477951 3.888964 4.689460 2.899321 2.752363 14 C 3.055194 2.734974 3.206163 3.359190 3.386403 15 H 2.899414 2.752042 3.002386 3.478427 3.889250 16 H 3.531815 2.788255 3.059671 4.022132 3.917838 6 7 8 9 10 6 H 0.000000 7 H 3.831903 0.000000 8 H 2.215185 1.804911 0.000000 9 H 3.854987 2.481893 3.098317 0.000000 10 H 3.098316 4.290749 3.854988 2.375135 0.000000 11 C 3.157360 3.206309 2.650472 3.720521 4.122676 12 H 3.404476 3.059332 2.448685 4.266079 4.918904 13 H 3.867421 3.003006 3.063358 3.256979 4.071931 14 C 2.650463 4.139272 3.157122 4.123077 3.720554 15 H 3.063056 4.689923 3.867308 4.072726 3.257055 16 H 2.448768 4.730893 3.403966 4.919248 4.266456 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804898 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124431 3.099905 2.515941 1.081856 0.000000 16 H 2.126674 2.524602 3.099904 1.080945 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234547 2.9700780 2.0224116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559477140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770776430996E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001328875 -0.000049624 0.000270422 2 6 -0.004028349 -0.000704580 0.001485180 3 1 -0.000534981 -0.000046299 0.000190203 4 6 -0.001328487 0.000047478 0.000270108 5 6 -0.004028909 0.000697753 0.001485328 6 1 -0.000291059 -0.000109369 0.000116388 7 1 -0.000534945 0.000045396 0.000190210 8 1 -0.000291246 0.000108870 0.000116438 9 1 -0.000057363 -0.000027966 -0.000031362 10 1 -0.000057507 0.000027876 -0.000031283 11 6 0.005399116 -0.000005058 -0.001768302 12 1 0.000476881 0.000002050 -0.000157920 13 1 0.000364781 0.000001253 -0.000104802 14 6 0.005399242 0.000014104 -0.001767999 15 1 0.000364734 -0.000000671 -0.000104716 16 1 0.000476968 -0.000001214 -0.000157894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399242 RMS 0.001498361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463679 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44145 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266355 -0.734714 -0.268663 2 6 0 -0.633342 -1.503289 0.623186 3 1 0 -0.626300 -2.581921 0.572937 4 6 0 -1.267582 0.732749 -0.268561 5 6 0 -0.635732 1.502259 0.623306 6 1 0 -0.085919 -1.111840 1.469815 7 1 0 -0.630497 2.580908 0.573202 8 1 0 -0.087540 1.111610 1.469807 9 1 0 -1.823573 1.185128 -1.095004 10 1 0 -1.821478 -1.187906 -1.095243 11 6 0 1.809716 0.665657 -0.371562 12 1 0 2.172160 1.264305 0.452232 13 1 0 1.448936 1.258985 -1.201111 14 6 0 1.810923 -0.662805 -0.371219 15 1 0 1.451237 -1.257215 -1.200469 16 1 0 2.174445 -1.260367 0.452887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336715 0.000000 3 H 2.128412 1.079825 0.000000 4 C 1.467464 2.489446 3.479426 0.000000 5 C 2.489446 3.005549 4.084502 1.336715 0.000000 6 H 2.134938 1.081520 1.804865 2.796568 2.802211 7 H 3.479425 4.084504 5.162831 2.128411 1.079825 8 H 2.796569 2.802207 3.838855 2.134938 1.081520 9 H 2.163128 3.405350 4.290239 1.093974 2.112848 10 H 1.093974 2.112849 2.480837 2.163128 3.405348 11 C 3.381396 3.415023 4.168095 3.079753 2.769455 12 H 4.042172 3.944572 4.758088 3.554423 2.823145 13 H 3.495296 3.910766 4.712367 2.919939 2.780920 14 C 3.079826 2.769420 3.242606 3.381613 3.415070 15 H 2.920030 2.780600 3.035782 3.495767 3.911047 16 H 3.554723 2.823416 3.099207 4.042345 3.944394 6 7 8 9 10 6 H 0.000000 7 H 3.838863 0.000000 8 H 2.223451 1.804865 0.000000 9 H 3.856656 2.480836 3.097979 0.000000 10 H 3.097979 4.290234 3.856656 2.373035 0.000000 11 C 3.184902 3.242747 2.681249 3.740857 4.140650 12 H 3.432268 3.098865 2.482946 4.285568 4.935298 13 H 3.887214 3.036397 3.084846 3.275061 4.085840 14 C 2.681241 4.168230 3.184664 4.141049 3.740893 15 H 3.084542 4.712824 3.887099 4.086630 3.275139 16 H 2.483032 4.757896 3.431760 4.935642 4.285949 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080917 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123486 2.9174690 1.9974340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6365256454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762910465065E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-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 -0.001287857 -0.000036031 0.000247886 2 6 -0.003409551 -0.000476881 0.001235903 3 1 -0.000429273 -0.000029343 0.000152904 4 6 -0.001287545 0.000033951 0.000247656 5 6 -0.003409816 0.000471099 0.001236017 6 1 -0.000264481 -0.000075713 0.000107044 7 1 -0.000429224 0.000028619 0.000152907 8 1 -0.000264605 0.000075257 0.000107082 9 1 -0.000055867 -0.000019658 -0.000024703 10 1 -0.000055976 0.000019574 -0.000024644 11 6 0.004700261 -0.000000502 -0.001493254 12 1 0.000427055 0.000001030 -0.000138049 13 1 0.000319713 0.000000446 -0.000087918 14 6 0.004700367 0.000008371 -0.001492964 15 1 0.000319681 0.000000063 -0.000087844 16 1 0.000427117 -0.000000281 -0.000138021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700367 RMS 0.001291519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400603 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70274 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272017 -0.734808 -0.267673 2 6 0 -0.647271 -1.505007 0.628298 3 1 0 -0.646543 -2.583789 0.580232 4 6 0 -1.273243 0.732835 -0.267573 5 6 0 -0.649661 1.503954 0.628418 6 1 0 -0.098945 -1.115074 1.474894 7 1 0 -0.650739 2.582742 0.580497 8 1 0 -0.100570 1.114822 1.474888 9 1 0 -1.826631 1.184302 -1.096422 10 1 0 -1.824541 -1.187085 -1.096658 11 6 0 1.829287 0.665596 -0.377661 12 1 0 2.193199 1.264329 0.445399 13 1 0 1.464458 1.259110 -1.205273 14 6 0 1.830495 -0.662712 -0.377317 15 1 0 1.466757 -1.257316 -1.204628 16 1 0 2.195487 -1.260354 0.446056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 H 2.128119 1.079852 0.000000 4 C 1.467643 2.490454 3.480161 0.000000 5 C 2.490454 3.008962 4.088028 1.336517 0.000000 6 H 2.134769 1.081404 1.804829 2.798202 2.806976 7 H 3.480160 4.088030 5.166533 2.128119 1.079852 8 H 2.798202 2.806973 3.844245 2.134770 1.081404 9 H 2.162731 3.405574 4.289788 1.094099 2.112465 10 H 1.094099 2.112466 2.480004 2.162731 3.405572 11 C 3.404602 3.443373 4.195927 3.105211 2.803610 12 H 4.063587 3.971265 4.784384 3.578691 2.858806 13 H 3.513275 3.932140 4.734156 2.941301 2.809248 14 C 3.105285 2.803577 3.277675 3.404817 3.443417 15 H 2.941391 2.808929 3.067783 3.513741 3.932416 16 H 3.578993 2.859080 3.137932 4.063761 3.971086 6 7 8 9 10 6 H 0.000000 7 H 3.844251 0.000000 8 H 2.229896 1.804830 0.000000 9 H 3.857939 2.480003 3.097700 0.000000 10 H 3.097700 4.289785 3.857939 2.371388 0.000000 11 C 3.212605 3.277811 2.712580 3.761836 4.159308 12 H 3.460541 3.137586 2.518646 4.306118 4.952737 13 H 3.906952 3.068392 3.106991 3.293738 4.100387 14 C 2.712574 4.196057 3.212367 4.159704 3.761875 15 H 3.106686 4.734607 3.906835 4.101173 3.293817 16 H 2.518736 4.784188 3.460034 4.953081 4.306501 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804386 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.124357 3.099838 2.516427 1.081805 0.000000 16 H 2.126475 2.524684 3.099837 1.080898 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030611 2.8653414 1.9727356 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3219228081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756149256061E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001233077 -0.000025823 0.000223499 2 6 -0.002868004 -0.000299304 0.001020329 3 1 -0.000341570 -0.000017038 0.000122930 4 6 -0.001232828 0.000023833 0.000223335 5 6 -0.002868041 0.000294436 0.001020413 6 1 -0.000235910 -0.000048450 0.000095260 7 1 -0.000341519 0.000016462 0.000122933 8 1 -0.000235980 0.000048042 0.000095286 9 1 -0.000055551 -0.000012956 -0.000018201 10 1 -0.000055629 0.000012873 -0.000018159 11 6 0.004075987 0.000002456 -0.001251571 12 1 0.000380075 0.000000293 -0.000120173 13 1 0.000277936 -0.000000205 -0.000072251 14 6 0.004076077 0.000004363 -0.001251299 15 1 0.000277915 0.000000646 -0.000072188 16 1 0.000380119 0.000000373 -0.000120144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076077 RMS 0.001109613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334724 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96402 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278295 -0.734883 -0.266631 2 6 0 -0.660908 -1.506215 0.633206 3 1 0 -0.665291 -2.585097 0.587084 4 6 0 -1.279520 0.732899 -0.266531 5 6 0 -0.663298 1.505139 0.633327 6 1 0 -0.112366 -1.117387 1.480051 7 1 0 -0.669484 2.584018 0.587350 8 1 0 -0.113994 1.117111 1.480046 9 1 0 -1.830200 1.183702 -1.097667 10 1 0 -1.828113 -1.186490 -1.097902 11 6 0 1.849058 0.665548 -0.383604 12 1 0 2.214997 1.264330 0.438506 13 1 0 1.480104 1.259222 -1.209246 14 6 0 1.850266 -0.662630 -0.383259 15 1 0 1.482402 -1.257403 -1.208597 16 1 0 2.217288 -1.260317 0.439165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 H 2.127885 1.079875 0.000000 4 C 1.467783 2.491153 3.480666 0.000000 5 C 2.491153 3.011355 4.090498 1.336349 0.000000 6 H 2.134620 1.081311 1.804796 2.799350 2.810358 7 H 3.480666 4.090499 5.169116 2.127885 1.079875 8 H 2.799350 2.810355 3.848071 2.134620 1.081311 9 H 2.162450 3.405705 4.289435 1.094194 2.112184 10 H 1.094194 2.112185 2.479401 2.162450 3.405703 11 C 3.428590 3.471367 4.222662 3.131492 2.837427 12 H 4.086216 3.998082 4.810012 3.604323 2.894914 13 H 3.531818 3.952999 4.754819 2.963317 2.837203 14 C 3.131567 2.837398 3.311415 3.428802 3.471408 15 H 2.963406 2.836887 3.098359 3.532281 3.953271 16 H 3.604626 2.895191 3.175875 4.086390 3.997902 6 7 8 9 10 6 H 0.000000 7 H 3.848076 0.000000 8 H 2.234499 1.804796 0.000000 9 H 3.858834 2.479400 3.097484 0.000000 10 H 3.097484 4.289432 3.858834 2.370194 0.000000 11 C 3.240255 3.311545 2.744208 3.783558 4.178738 12 H 3.489127 3.175526 2.555519 4.327811 4.971298 13 H 3.926392 3.098963 3.129479 3.313044 4.115605 14 C 2.744203 4.222788 3.240016 4.179133 3.783598 15 H 3.129173 4.755266 3.926271 4.116386 3.313124 16 H 2.555613 4.809815 3.488621 4.971644 4.328197 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524648 3.099802 1.080886 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955466 2.8137964 1.9483231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125227263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.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) = 0.750354539491E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166099 -0.000018130 0.000199694 2 6 -0.002399277 -0.000168391 0.000834676 3 1 -0.000270529 -0.000008455 0.000098878 4 6 -0.001165909 0.000016247 0.000199588 5 6 -0.002399155 0.000164315 0.000834736 6 1 -0.000206500 -0.000027780 0.000082047 7 1 -0.000270478 0.000007999 0.000098881 8 1 -0.000206529 0.000027422 0.000082064 9 1 -0.000056049 -0.000007849 -0.000012043 10 1 -0.000056102 0.000007766 -0.000012016 11 6 0.003521990 0.000004395 -0.001041111 12 1 0.000336656 -0.000000273 -0.000104441 13 1 0.000239619 -0.000000771 -0.000057867 14 6 0.003522069 0.000001492 -0.001040861 15 1 0.000239606 0.000001151 -0.000057813 16 1 0.000336687 0.000000862 -0.000104412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522069 RMS 0.000950663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22531 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285189 -0.734942 -0.265534 2 6 0 -0.674226 -1.506962 0.637879 3 1 0 -0.682648 -2.585912 0.593530 4 6 0 -1.286412 0.732948 -0.265434 5 6 0 -0.676614 1.505863 0.638001 6 1 0 -0.125958 -1.118838 1.485134 7 1 0 -0.686838 2.584803 0.593796 8 1 0 -0.127587 1.118539 1.485129 9 1 0 -1.834410 1.183314 -1.098664 10 1 0 -1.832326 -1.186108 -1.098897 11 6 0 1.869011 0.665510 -0.389365 12 1 0 2.237558 1.264315 0.431557 13 1 0 1.495767 1.259321 -1.212960 14 6 0 1.870219 -0.662558 -0.389018 15 1 0 1.498065 -1.257477 -1.212307 16 1 0 2.239851 -1.260262 0.432218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 H 2.127707 1.079894 0.000000 4 C 1.467890 2.491574 3.480974 0.000000 5 C 2.491574 3.012825 4.092020 1.336206 0.000000 6 H 2.134486 1.081239 1.804762 2.800045 2.812456 7 H 3.480974 4.092022 5.170716 2.127706 1.079894 8 H 2.800045 2.812454 3.850454 2.134486 1.081239 9 H 2.162280 3.405759 4.289189 1.094259 2.111998 10 H 1.094259 2.111998 2.479016 2.162280 3.405758 11 C 3.453342 3.498987 4.248386 3.158576 2.870868 12 H 4.110074 4.025050 4.835088 3.631324 2.931444 13 H 3.550833 3.973260 4.774381 2.985866 2.864626 14 C 3.158652 2.870842 3.343922 3.453553 3.499025 15 H 2.985954 2.864311 3.127506 3.551292 3.973527 16 H 3.631628 2.931723 3.213155 4.110247 4.024868 6 7 8 9 10 6 H 0.000000 7 H 3.850458 0.000000 8 H 2.237378 1.804762 0.000000 9 H 3.859368 2.479015 3.097326 0.000000 10 H 3.097326 4.289186 3.859368 2.369423 0.000000 11 C 3.267651 3.344048 2.775854 3.806120 4.199025 12 H 3.517904 3.212803 2.593295 4.350754 4.991073 13 H 3.945293 3.128104 3.151949 3.333005 4.131505 14 C 2.775853 4.248508 3.267410 4.199418 3.806162 15 H 3.151644 4.774822 3.945169 4.132283 3.333085 16 H 2.593393 4.834888 3.517397 4.991419 4.351141 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328068 2.126293 2.124315 0.000000 15 H 2.124314 3.099770 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896991 2.7629421 1.9241886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084998760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745400252928E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089674 -0.000012334 0.000178352 2 6 -0.001997606 -0.000078860 0.000675239 3 1 -0.000214051 -0.000002833 0.000079334 4 6 -0.001089534 0.000010574 0.000178291 5 6 -0.001997385 0.000075465 0.000675281 6 1 -0.000177409 -0.000013339 0.000068422 7 1 -0.000214003 0.000002471 0.000079337 8 1 -0.000177408 0.000013031 0.000068430 9 1 -0.000056914 -0.000004219 -0.000006460 10 1 -0.000056945 0.000004134 -0.000006445 11 6 0.003033431 0.000005740 -0.000859408 12 1 0.000297233 -0.000000770 -0.000090932 13 1 0.000204760 -0.000001317 -0.000044702 14 6 0.003033501 -0.000000675 -0.000859179 15 1 0.000204751 0.000001642 -0.000044656 16 1 0.000297253 0.000001290 -0.000090905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033501 RMS 0.000812498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48660 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292687 -0.734989 -0.264371 2 6 0 -0.687204 -1.507322 0.642281 3 1 0 -0.698763 -2.586322 0.599572 4 6 0 -1.293910 0.732983 -0.264271 5 6 0 -0.689591 1.506201 0.642402 6 1 0 -0.139492 -1.119555 1.489987 7 1 0 -0.702950 2.585186 0.599838 8 1 0 -0.141121 1.119232 1.489983 9 1 0 -1.839392 1.183105 -1.099335 10 1 0 -1.837309 -1.185907 -1.099567 11 6 0 1.889126 0.665479 -0.394917 12 1 0 2.260916 1.264289 0.424540 13 1 0 1.511317 1.259408 -1.216330 14 6 0 1.890335 -0.662494 -0.394569 15 1 0 1.513614 -1.257540 -1.215673 16 1 0 2.263211 -1.260196 0.425203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 H 2.127575 1.079907 0.000000 4 C 1.467972 2.491765 3.481122 0.000000 5 C 2.491765 3.013524 4.092758 1.336085 0.000000 6 H 2.134366 1.081184 1.804724 2.800357 2.813468 7 H 3.481122 4.092758 5.171510 2.127575 1.079907 8 H 2.800357 2.813466 3.851614 2.134366 1.081184 9 H 2.162207 3.405754 4.289045 1.094300 2.111891 10 H 1.094300 2.111891 2.478816 2.162207 3.405753 11 C 3.478835 3.526233 4.273218 3.186431 2.903899 12 H 4.135191 4.052240 4.859788 3.659718 2.968414 13 H 3.570194 3.992834 4.792869 3.008793 2.891330 14 C 3.186508 2.903876 3.375330 3.479044 3.526268 15 H 3.008880 2.891018 3.155216 3.570649 3.993097 16 H 3.660022 2.968694 3.249970 4.135365 4.052057 6 7 8 9 10 6 H 0.000000 7 H 3.851617 0.000000 8 H 2.238787 1.804725 0.000000 9 H 3.859597 2.478815 3.097221 0.000000 10 H 3.097221 4.289043 3.859597 2.369013 0.000000 11 C 3.294618 3.375451 2.807249 3.829620 4.220247 12 H 3.546808 3.249615 2.631728 4.375079 5.012167 13 H 3.963431 3.155809 3.174009 3.353619 4.148071 14 C 2.807250 4.273336 3.294374 4.220639 3.829662 15 H 3.173705 4.793306 3.963303 4.148847 3.353700 16 H 2.631830 4.859585 3.546300 5.012513 4.375467 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853574 2.7128840 1.9003088 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4098012263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741173369780E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007228 -0.000007937 0.000160414 2 6 -0.001656216 -0.000023727 0.000538711 3 1 -0.000169695 0.000000466 0.000063123 4 6 -0.001007134 0.000006311 0.000160390 5 6 -0.001655945 0.000020911 0.000538737 6 1 -0.000149635 -0.000004281 0.000055243 7 1 -0.000169652 -0.000000754 0.000063127 8 1 -0.000149614 0.000004020 0.000055244 9 1 -0.000057729 -0.000001855 -0.000001627 10 1 -0.000057743 0.000001769 -0.000001622 11 6 0.002605067 0.000006820 -0.000703741 12 1 0.000261954 -0.000001294 -0.000079684 13 1 0.000173240 -0.000001920 -0.000032580 14 6 0.002605130 -0.000002475 -0.000703535 15 1 0.000173235 0.000002194 -0.000032541 16 1 0.000261967 0.000001751 -0.000079658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605130 RMS 0.000692905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261522 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74790 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300775 -0.735027 -0.263121 2 6 0 -0.699827 -1.507392 0.646365 3 1 0 -0.713799 -2.586433 0.605176 4 6 0 -1.301997 0.733008 -0.263022 5 6 0 -0.702212 1.506249 0.646487 6 1 0 -0.152744 -1.119714 1.494467 7 1 0 -0.717982 2.585271 0.605443 8 1 0 -0.154370 1.119368 1.494462 9 1 0 -1.845271 1.183033 -1.099605 10 1 0 -1.843189 -1.185844 -1.099837 11 6 0 1.909388 0.665456 -0.400233 12 1 0 2.285147 1.264257 0.417426 13 1 0 1.526588 1.259484 -1.219254 14 6 0 1.910596 -0.662437 -0.399883 15 1 0 1.528884 -1.257593 -1.218594 16 1 0 2.287443 -1.260122 0.418091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 H 2.127483 1.079917 0.000000 4 C 1.468036 2.491783 3.481153 0.000000 5 C 2.491783 3.013642 4.092907 1.335983 0.000000 6 H 2.134262 1.081143 1.804684 2.800379 2.813657 7 H 3.481153 4.092907 5.171705 2.127483 1.079917 8 H 2.800380 2.813656 3.851850 2.134262 1.081143 9 H 2.162207 3.405707 4.288984 1.094322 2.111845 10 H 1.094322 2.111845 2.478758 2.162207 3.405707 11 C 3.505039 3.553116 4.297294 3.215024 2.936496 12 H 4.161625 4.079770 4.884336 3.689558 3.005884 13 H 3.589742 4.011616 4.810297 3.031905 2.917093 14 C 3.215102 2.936476 3.405782 3.505247 3.553147 15 H 3.031992 2.916784 3.181443 3.590195 4.011875 16 H 3.689862 3.006166 3.286572 4.161798 4.079585 6 7 8 9 10 6 H 0.000000 7 H 3.851852 0.000000 8 H 2.239082 1.804684 0.000000 9 H 3.859598 2.478757 3.097158 0.000000 10 H 3.097158 4.288983 3.859598 2.368878 0.000000 11 C 3.321010 3.405899 2.838134 3.854149 4.242474 12 H 3.575842 3.286215 2.670626 4.400947 5.034703 13 H 3.980580 3.182031 3.195232 3.374847 4.165247 14 C 2.838140 4.297408 3.320762 4.242866 3.854191 15 H 3.194931 4.810730 3.980447 4.166022 3.374926 16 H 2.670733 4.884130 3.575332 5.035051 4.401334 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823247 2.6637197 1.8766498 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162064293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737573678458E-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=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922330 -0.000004591 0.000145860 2 6 -0.001367811 0.000005139 0.000422321 3 1 -0.000135034 0.000002031 0.000049443 4 6 -0.000922278 0.000003100 0.000145868 5 6 -0.001367524 -0.000007464 0.000422332 6 1 -0.000123924 0.000000571 0.000043106 7 1 -0.000134997 -0.000002260 0.000049448 8 1 -0.000123891 -0.000000788 0.000043101 9 1 -0.000058195 -0.000000486 0.000002370 10 1 -0.000058196 0.000000399 0.000002368 11 6 0.002231381 0.000007908 -0.000571260 12 1 0.000230756 -0.000001959 -0.000070737 13 1 0.000144922 -0.000002668 -0.000021232 14 6 0.002231439 -0.000004190 -0.000571076 15 1 0.000144919 0.000002898 -0.000021199 16 1 0.000230764 0.000002360 -0.000070713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231439 RMS 0.000589750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393985 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00919 # 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 -1.309439 -0.735059 -0.261762 2 6 0 -0.712078 -1.507274 0.650084 3 1 0 -0.727911 -2.586348 0.610281 4 6 0 -1.310660 0.733025 -0.261662 5 6 0 -0.714460 1.506110 0.650205 6 1 0 -0.165501 -1.119512 1.498435 7 1 0 -0.732091 2.585162 0.610548 8 1 0 -0.167122 1.119144 1.498430 9 1 0 -1.852164 1.183052 -1.099404 10 1 0 -1.850081 -1.185872 -1.099636 11 6 0 1.929775 0.665438 -0.405284 12 1 0 2.310374 1.264224 0.410160 13 1 0 1.541371 1.259550 -1.221602 14 6 0 1.930984 -0.662385 -0.404932 15 1 0 1.543667 -1.257635 -1.220939 16 1 0 2.312672 -1.260044 0.410828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 H 2.127418 1.079925 0.000000 4 C 1.468084 2.491690 3.481109 0.000000 5 C 2.491690 3.013385 4.092676 1.335896 0.000000 6 H 2.134172 1.081113 1.804642 2.800219 2.813316 7 H 3.481109 4.092676 5.171513 2.127418 1.079925 8 H 2.800219 2.813315 3.851489 2.134172 1.081114 9 H 2.162254 3.405636 4.288980 1.094332 2.111841 10 H 1.094332 2.111841 2.478794 2.162254 3.405635 11 C 3.531925 3.579646 4.320739 3.244321 2.968631 12 H 4.189469 4.107795 4.908985 3.720942 3.043970 13 H 3.609276 4.029461 4.826631 3.054963 2.941637 14 C 3.244398 2.968615 3.435406 3.532132 3.579674 15 H 3.055048 2.941331 3.206074 3.609727 4.029716 16 H 3.721246 3.044253 3.323253 4.189643 4.107608 6 7 8 9 10 6 H 0.000000 7 H 3.851491 0.000000 8 H 2.238657 1.804642 0.000000 9 H 3.859456 2.478793 3.097127 0.000000 10 H 3.097127 4.288978 3.859456 2.368925 0.000000 11 C 3.346696 3.435519 2.868267 3.879793 4.265770 12 H 3.605066 3.322895 2.709865 4.428555 5.058838 13 H 3.996493 3.206658 3.215158 3.396596 4.182931 14 C 2.868279 4.320849 3.346444 4.266162 3.879834 15 H 3.214861 4.827061 3.996354 4.183706 3.396674 16 H 2.709978 4.908776 3.604552 5.059188 4.428941 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099693 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804013 2.6155383 1.8531777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274634374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734512806345E-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=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-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 -0.000838222 -0.000002051 0.000133955 2 6 -0.001125141 0.000016103 0.000323805 3 1 -0.000107896 0.000002421 0.000037850 4 6 -0.000838202 0.000000697 0.000133986 5 6 -0.001124866 -0.000018015 0.000323807 6 1 -0.000100735 0.000002511 0.000032314 7 1 -0.000107866 -0.000002605 0.000037856 8 1 -0.000100694 -0.000002688 0.000032303 9 1 -0.000058150 0.000000179 0.000005554 10 1 -0.000058138 -0.000000267 0.000005544 11 6 0.001906868 0.000009279 -0.000459120 12 1 0.000203376 -0.000002909 -0.000064190 13 1 0.000119686 -0.000003692 -0.000010284 14 6 0.001906920 -0.000006106 -0.000458955 15 1 0.000119682 0.000003883 -0.000010256 16 1 0.000203378 0.000003259 -0.000064169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906920 RMS 0.000501081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829106 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27047 # 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 -1.318667 -0.735085 -0.260269 2 6 0 -0.723934 -1.507062 0.653384 3 1 0 -0.741225 -2.586165 0.614815 4 6 0 -1.319889 0.733036 -0.260169 5 6 0 -0.726313 1.505878 0.653505 6 1 0 -0.177559 -1.119134 1.501763 7 1 0 -0.745401 2.584957 0.615083 8 1 0 -0.179174 1.118744 1.501756 9 1 0 -1.860185 1.183116 -1.098666 10 1 0 -1.858100 -1.185949 -1.098900 11 6 0 1.950266 0.665425 -0.410035 12 1 0 2.336775 1.264191 0.402659 13 1 0 1.555400 1.259604 -1.223209 14 6 0 1.951475 -0.662338 -0.409682 15 1 0 1.557697 -1.257668 -1.222541 16 1 0 2.339074 -1.259966 0.403331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 H 2.127372 1.079931 0.000000 4 C 1.468121 2.491542 3.481027 0.000000 5 C 2.491542 3.012941 4.092254 1.335821 0.000000 6 H 2.134099 1.081093 1.804599 2.799974 2.812714 7 H 3.481027 4.092254 5.171124 2.127372 1.079931 8 H 2.799974 2.812713 3.850834 2.134099 1.081093 9 H 2.162323 3.405554 4.289005 1.094334 2.111858 10 H 1.094334 2.111858 2.478878 2.162323 3.405554 11 C 3.559464 3.605815 4.343648 3.274285 3.000259 12 H 4.218867 4.136501 4.933998 3.754019 3.082830 13 H 3.628540 4.046159 4.841772 3.077663 2.964611 14 C 3.274362 3.000247 3.464295 3.559670 3.605840 15 H 3.077748 2.964309 3.228904 3.628989 4.046410 16 H 3.754323 3.083115 3.360323 4.219040 4.136312 6 7 8 9 10 6 H 0.000000 7 H 3.850835 0.000000 8 H 2.237878 1.804600 0.000000 9 H 3.859250 2.478877 3.097116 0.000000 10 H 3.097116 4.289005 3.859250 2.369065 0.000000 11 C 3.371537 3.464403 2.897405 3.906629 4.290194 12 H 3.634576 3.359964 2.749394 4.458141 5.084765 13 H 4.010862 3.229484 3.233268 3.418711 4.200971 14 C 2.897425 4.343755 3.371278 4.290589 3.906668 15 H 3.232977 4.842198 4.010717 4.201748 3.418786 16 H 2.749514 4.933787 3.634058 5.085117 4.458525 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524158 3.099678 1.080917 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794226 2.5684242 1.8298711 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434719873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731912888585E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757512 -0.000000182 0.000123709 2 6 -0.000921469 0.000016729 0.000241191 3 1 -0.000086489 0.000002145 0.000028130 4 6 -0.000757530 -0.000001042 0.000123764 5 6 -0.000921211 -0.000018294 0.000241180 6 1 -0.000080281 0.000002736 0.000022919 7 1 -0.000086468 -0.000002293 0.000028138 8 1 -0.000080233 -0.000002878 0.000022902 9 1 -0.000057543 0.000000406 0.000008038 10 1 -0.000057519 -0.000000493 0.000008021 11 6 0.001626244 0.000011278 -0.000364604 12 1 0.000179384 -0.000004355 -0.000060278 13 1 0.000097478 -0.000005189 0.000000791 14 6 0.001626295 -0.000008576 -0.000364457 15 1 0.000097473 0.000005347 0.000000815 16 1 0.000179381 0.000004661 -0.000060260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626295 RMS 0.000425157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003979101 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53176 # 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 -1.328455 -0.735107 -0.258628 2 6 0 -0.735358 -1.506828 0.656211 3 1 0 -0.753822 -2.585955 0.618710 4 6 0 -1.329678 0.733043 -0.258527 5 6 0 -0.737734 1.505625 0.656333 6 1 0 -0.188718 -1.118718 1.504319 7 1 0 -0.757996 2.584725 0.618980 8 1 0 -0.190326 1.118308 1.504308 9 1 0 -1.869442 1.183192 -1.097327 10 1 0 -1.867353 -1.186039 -1.097566 11 6 0 1.970827 0.665416 -0.414446 12 1 0 2.364587 1.264162 0.394802 13 1 0 1.568336 1.259646 -1.223855 14 6 0 1.972037 -0.662295 -0.414091 15 1 0 1.570633 -1.257690 -1.223184 16 1 0 2.366887 -1.259889 0.395477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 H 2.127338 1.079937 0.000000 4 C 1.468150 2.491381 3.480934 0.000000 5 C 2.491381 3.012453 4.091785 1.335757 0.000000 6 H 2.134043 1.081079 1.804559 2.799720 2.812058 7 H 3.480934 4.091785 5.170682 2.127337 1.079937 8 H 2.799720 2.812058 3.850115 2.134043 1.081079 9 H 2.162396 3.405474 4.289041 1.094334 2.111883 10 H 1.094334 2.111883 2.478975 2.162396 3.405474 11 C 3.587619 3.631582 4.366067 3.304878 3.031306 12 H 4.250013 4.166099 4.959638 3.789000 3.122675 13 H 3.647205 4.061408 4.855525 3.099622 2.985561 14 C 3.304954 3.031298 3.492485 3.587825 3.631603 15 H 3.099706 2.985263 3.249609 3.647655 4.061656 16 H 3.789301 3.122961 3.398104 4.250187 4.165907 6 7 8 9 10 6 H 0.000000 7 H 3.850116 0.000000 8 H 2.237026 1.804560 0.000000 9 H 3.859040 2.478975 3.097120 0.000000 10 H 3.097120 4.289040 3.859039 2.369233 0.000000 11 C 3.395354 3.492591 2.925288 3.934728 4.315804 12 H 3.664493 3.397745 2.789239 4.489990 5.112725 13 H 4.023281 3.250185 3.248961 3.440956 4.219157 14 C 2.925317 4.366172 3.395087 4.316202 3.934763 15 H 3.248677 4.855949 4.023128 4.219937 3.441026 16 H 2.789369 4.959426 3.663969 5.113081 4.490370 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125945 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792914 2.5224668 1.8067331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644669788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729705201485E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682038 0.000001043 0.000114326 2 6 -0.000750875 0.000012906 0.000172557 3 1 -0.000069426 0.000001614 0.000020155 4 6 -0.000682097 -0.000002144 0.000114407 5 6 -0.000750634 -0.000014181 0.000172533 6 1 -0.000062600 0.000002171 0.000014786 7 1 -0.000069410 -0.000001734 0.000020163 8 1 -0.000062550 -0.000002282 0.000014762 9 1 -0.000056391 0.000000392 0.000010006 10 1 -0.000056358 -0.000000478 0.000009982 11 6 0.001384611 0.000014398 -0.000285201 12 1 0.000158172 -0.000006623 -0.000059471 13 1 0.000078389 -0.000007468 0.000012750 14 6 0.001384661 -0.000012101 -0.000285069 15 1 0.000078380 0.000007600 0.000012769 16 1 0.000158164 0.000006888 -0.000059455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384661 RMS 0.000360451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006563899 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79303 # 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 -1.338800 -0.735126 -0.256830 2 6 0 -0.746299 -1.506614 0.658511 3 1 0 -0.765739 -2.585763 0.621916 4 6 0 -1.340024 0.733045 -0.256727 5 6 0 -0.748671 1.505392 0.658632 6 1 0 -0.198775 -1.118348 1.505967 7 1 0 -0.769911 2.584512 0.622188 8 1 0 -0.200373 1.117921 1.505951 9 1 0 -1.880045 1.183261 -1.095329 10 1 0 -1.877948 -1.186124 -1.095573 11 6 0 1.991409 0.665411 -0.418466 12 1 0 2.394109 1.264139 0.386420 13 1 0 1.579747 1.259674 -1.223260 14 6 0 1.992619 -0.662256 -0.418109 15 1 0 1.582044 -1.257701 -1.222585 16 1 0 2.396410 -1.259815 0.387098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 H 2.127310 1.079944 0.000000 4 C 1.468172 2.491234 3.480848 0.000000 5 C 2.491234 3.012007 4.091355 1.335702 0.000000 6 H 2.134003 1.081071 1.804522 2.799500 2.811472 7 H 3.480848 4.091356 5.170276 2.127310 1.079944 8 H 2.799500 2.811472 3.849471 2.134003 1.081071 9 H 2.162460 3.405402 4.289073 1.094335 2.111908 10 H 1.094335 2.111908 2.479066 2.162460 3.405402 11 C 3.616341 3.656858 4.387982 3.336042 3.061657 12 H 4.283158 4.196816 4.986164 3.826153 3.163758 13 H 3.664851 4.074789 4.867583 3.120350 3.003902 14 C 3.336117 3.061653 3.519953 3.616548 3.656875 15 H 3.120433 3.003608 3.267724 3.665301 4.075033 16 H 3.826452 3.164047 3.436926 4.283333 4.196622 6 7 8 9 10 6 H 0.000000 7 H 3.849472 0.000000 8 H 2.236269 1.804522 0.000000 9 H 3.858862 2.479066 3.097132 0.000000 10 H 3.097132 4.289073 3.858861 2.369385 0.000000 11 C 3.417915 3.520056 2.951618 3.964147 4.342646 12 H 3.694953 3.436567 2.829499 4.524435 5.143011 13 H 4.033214 3.268297 3.261521 3.462999 4.237203 14 C 2.951660 4.388085 3.417637 4.343050 3.964175 15 H 3.261247 4.868006 4.033051 4.237988 3.463062 16 H 2.829641 4.985951 3.694420 5.143372 4.524807 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799950 2.4777729 1.7837992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911627945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727828890468E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-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 -0.000612897 0.000001573 0.000105463 2 6 -0.000608369 0.000008463 0.000115884 3 1 -0.000055682 0.000001100 0.000013762 4 6 -0.000612989 -0.000002561 0.000105568 5 6 -0.000608145 -0.000009497 0.000115846 6 1 -0.000047629 0.000001393 0.000007666 7 1 -0.000055673 -0.000001197 0.000013774 8 1 -0.000047575 -0.000001476 0.000007633 9 1 -0.000054738 0.000000250 0.000011698 10 1 -0.000054696 -0.000000335 0.000011665 11 6 0.001177543 0.000019401 -0.000218645 12 1 0.000138899 -0.000010222 -0.000062608 13 1 0.000062743 -0.000011025 0.000026700 14 6 0.001177599 -0.000017451 -0.000218527 15 1 0.000062728 0.000011138 0.000026716 16 1 0.000138883 0.000010447 -0.000062597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177599 RMS 0.000305638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011456234 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05428 # 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 -1.349696 -0.735143 -0.254879 2 6 0 -0.756682 -1.506439 0.660223 3 1 0 -0.776961 -2.585605 0.624395 4 6 0 -1.350922 0.733045 -0.254774 5 6 0 -0.759049 1.505200 0.660343 6 1 0 -0.207517 -1.118057 1.506562 7 1 0 -0.781132 2.584336 0.624669 8 1 0 -0.209101 1.117614 1.506538 9 1 0 -1.892091 1.183311 -1.092612 10 1 0 -1.889984 -1.186193 -1.092864 11 6 0 2.011935 0.665409 -0.422034 12 1 0 2.425697 1.264124 0.377280 13 1 0 1.589096 1.259687 -1.221057 14 6 0 2.013146 -0.662220 -0.421675 15 1 0 1.591393 -1.257700 -1.220378 16 1 0 2.427999 -1.259746 0.377962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 H 2.127289 1.079951 0.000000 4 C 1.468189 2.491110 3.480777 0.000000 5 C 2.491110 3.011639 4.091002 1.335655 0.000000 6 H 2.133980 1.081069 1.804489 2.799332 2.811005 7 H 3.480777 4.091002 5.169943 2.127289 1.079951 8 H 2.799332 2.811005 3.848958 2.133980 1.081070 9 H 2.162512 3.405340 4.289098 1.094338 2.111930 10 H 1.094338 2.111930 2.479144 2.162512 3.405340 11 C 3.645552 3.681500 4.409314 3.367693 3.091139 12 H 4.318598 4.228901 5.013831 3.865797 3.206376 13 H 3.680944 4.085749 4.877519 3.139229 3.018895 14 C 3.367765 3.091141 3.546600 3.645760 3.681512 15 H 3.139309 3.018607 3.282625 3.681396 4.085989 16 H 3.866093 3.206668 3.477126 4.318775 4.228704 6 7 8 9 10 6 H 0.000000 7 H 3.848959 0.000000 8 H 2.235672 1.804490 0.000000 9 H 3.858729 2.479144 3.097152 0.000000 10 H 3.097152 4.289098 3.858729 2.369506 0.000000 11 C 3.438924 3.546702 2.976051 3.994911 4.370745 12 H 3.726107 3.476768 2.870339 4.561842 5.175952 13 H 4.039974 3.283197 3.270087 3.484393 4.254733 14 C 2.976109 4.409416 3.438632 4.371157 3.994929 15 H 3.269828 4.877942 4.039798 4.255528 3.484445 16 H 2.870498 5.013617 3.725563 5.176321 4.562205 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816025 2.4344844 1.7611421 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248536920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229764617E-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550556 0.000001279 0.000097251 2 6 -0.000489882 0.000005376 0.000069066 3 1 -0.000044533 0.000000740 0.000008732 4 6 -0.000550692 -0.000002161 0.000097383 5 6 -0.000489665 -0.000006213 0.000069011 6 1 -0.000035259 0.000000650 0.000001243 7 1 -0.000044532 -0.000000818 0.000008746 8 1 -0.000035200 -0.000000711 0.000001196 9 1 -0.000052616 0.000000012 0.000013390 10 1 -0.000052565 -0.000000096 0.000013341 11 6 0.001001132 0.000027446 -0.000162939 12 1 0.000120361 -0.000015937 -0.000071061 13 1 0.000051250 -0.000016624 0.000044258 14 6 0.001001199 -0.000025791 -0.000162831 15 1 0.000051223 0.000016727 0.000044267 16 1 0.000120335 0.000016120 -0.000071053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001199 RMS 0.000259632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020487667 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31551 # 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 -1.361121 -0.735159 -0.252786 2 6 0 -0.766410 -1.506303 0.661285 3 1 0 -0.787436 -2.585485 0.626116 4 6 0 -1.362351 0.733042 -0.252678 5 6 0 -0.768773 1.505047 0.661403 6 1 0 -0.214723 -1.117844 1.505951 7 1 0 -0.791608 2.584198 0.626393 8 1 0 -0.216289 1.117387 1.505916 9 1 0 -1.905657 1.183344 -1.089120 10 1 0 -1.903534 -1.186247 -1.089385 11 6 0 2.032294 0.665409 -0.425078 12 1 0 2.459741 1.264118 0.367075 13 1 0 1.595741 1.259682 -1.216781 14 6 0 2.033505 -0.662186 -0.424717 15 1 0 1.598039 -1.257684 -1.216098 16 1 0 2.462044 -1.259684 0.367760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 H 2.127273 1.079960 0.000000 4 C 1.468202 2.491012 3.480722 0.000000 5 C 2.491012 3.011351 4.090727 1.335616 0.000000 6 H 2.133972 1.081074 1.804462 2.799215 2.810656 7 H 3.480723 4.090727 5.169684 2.127273 1.079960 8 H 2.799215 2.810656 3.848574 2.133971 1.081074 9 H 2.162551 3.405291 4.289117 1.094344 2.111949 10 H 1.094344 2.111949 2.479210 2.162551 3.405291 11 C 3.675124 3.705302 4.429921 3.399692 3.119520 12 H 4.356642 4.262611 5.042887 3.908263 3.250843 13 H 3.694822 4.093600 4.884784 3.155495 3.029638 14 C 3.399760 3.119528 3.572259 3.675336 3.705309 15 H 3.155571 3.029356 3.293524 3.695277 4.093836 16 H 3.908554 3.251138 3.519037 4.356822 4.262410 6 7 8 9 10 6 H 0.000000 7 H 3.848575 0.000000 8 H 2.235232 1.804463 0.000000 9 H 3.858642 2.479210 3.097181 0.000000 10 H 3.097181 4.289117 3.858642 2.369593 0.000000 11 C 3.458027 3.572361 2.998191 4.026993 4.400076 12 H 3.758130 3.518683 2.911980 4.602579 5.211884 13 H 4.042732 3.294096 3.273650 3.504557 4.271267 14 C 2.998271 4.430023 3.457716 4.400501 4.026996 15 H 3.273410 4.885206 4.042538 4.272076 3.504593 16 H 2.912161 5.042675 3.757570 5.212265 4.602927 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099750 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842465 2.3927988 1.7388756 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674854427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859114808E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495088 0.000000015 0.000090119 2 6 -0.000392117 0.000004364 0.000030032 3 1 -0.000035477 0.000000570 0.000004808 4 6 -0.000495267 -0.000000797 0.000090288 5 6 -0.000391902 -0.000005044 0.000029955 6 1 -0.000025362 -0.000000019 -0.000004822 7 1 -0.000035479 -0.000000635 0.000004824 8 1 -0.000025304 -0.000000020 -0.000004888 9 1 -0.000050042 -0.000000344 0.000015371 10 1 -0.000049987 0.000000259 0.000015304 11 6 0.000851987 0.000040225 -0.000116356 12 1 0.000100829 -0.000024909 -0.000086832 13 1 0.000045196 -0.000025387 0.000067640 14 6 0.000852072 -0.000038818 -0.000116255 15 1 0.000045154 0.000025495 0.000067644 16 1 0.000100787 0.000025045 -0.000086831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852072 RMS 0.000221665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036667869 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57671 # 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 -1.373023 -0.735173 -0.250572 2 6 0 -0.775370 -1.506199 0.661631 3 1 0 -0.797080 -2.585396 0.627047 4 6 0 -1.374258 0.733037 -0.250459 5 6 0 -0.777728 1.504928 0.661747 6 1 0 -0.220181 -1.117691 1.503993 7 1 0 -0.801254 2.584092 0.627329 8 1 0 -0.221723 1.117224 1.503942 9 1 0 -1.920769 1.183362 -1.084810 10 1 0 -1.918623 -1.186289 -1.085092 11 6 0 2.052323 0.665411 -0.427517 12 1 0 2.496602 1.264124 0.355414 13 1 0 1.598977 1.259654 -1.209873 14 6 0 2.053534 -0.662155 -0.427154 15 1 0 1.601275 -1.257652 -1.209186 16 1 0 2.498905 -1.259628 0.356103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 H 2.127263 1.079969 0.000000 4 C 1.468211 2.490935 3.480682 0.000000 5 C 2.490935 3.011129 4.090517 1.335584 0.000000 6 H 2.133978 1.081086 1.804440 2.799141 2.810403 7 H 3.480682 4.090517 5.169489 2.127263 1.079969 8 H 2.799141 2.810403 3.848295 2.133978 1.081087 9 H 2.162581 3.405251 4.289134 1.094353 2.111968 10 H 1.094353 2.111968 2.479270 2.162581 3.405251 11 C 3.704854 3.728000 4.449601 3.431819 3.146501 12 H 4.397545 4.298170 5.073552 3.953820 3.297432 13 H 3.705722 4.097560 4.888739 3.168268 3.035102 14 C 3.431881 3.146516 3.596692 3.705070 3.728002 15 H 3.168339 3.034827 3.299509 3.706183 4.097791 16 H 3.954104 3.297730 3.562946 4.397730 4.297966 6 7 8 9 10 6 H 0.000000 7 H 3.848296 0.000000 8 H 2.234916 1.804441 0.000000 9 H 3.858594 2.479270 3.097220 0.000000 10 H 3.097220 4.289134 3.858593 2.369652 0.000000 11 C 3.474832 3.596795 3.017607 4.060267 4.430531 12 H 3.791198 3.562598 2.954655 4.646927 5.251075 13 H 4.040565 3.300083 3.271089 3.522793 4.286224 14 C 3.017718 4.449704 3.474496 4.430974 4.060250 15 H 3.270876 4.889164 4.040349 4.287052 3.522807 16 H 2.954865 5.073342 3.790617 5.251472 4.647255 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880942 2.3529849 1.7171580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216879854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672624588E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446325 -0.000002393 0.000084587 2 6 -0.000312433 0.000005516 -0.000003053 3 1 -0.000028146 0.000000585 0.000001741 4 6 -0.000446553 0.000001708 0.000084800 5 6 -0.000312208 -0.000006075 -0.000003160 6 1 -0.000017824 -0.000000678 -0.000010836 7 1 -0.000028153 -0.000000638 0.000001761 8 1 -0.000017766 0.000000658 -0.000010931 9 1 -0.000047014 -0.000000860 0.000017901 10 1 -0.000046956 0.000000772 0.000017805 11 6 0.000727202 0.000059893 -0.000077455 12 1 0.000077912 -0.000038599 -0.000112391 13 1 0.000046582 -0.000038752 0.000099495 14 6 0.000727320 -0.000058694 -0.000077357 15 1 0.000046516 0.000038882 0.000099490 16 1 0.000077845 0.000038676 -0.000112397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727320 RMS 0.000191487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064410954 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83787 # 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 -1.385301 -0.735187 -0.248262 2 6 0 -0.783441 -1.506121 0.661211 3 1 0 -0.805792 -2.585330 0.627165 4 6 0 -1.386544 0.733031 -0.248143 5 6 0 -0.785791 1.504836 0.661324 6 1 0 -0.223719 -1.117581 1.500580 7 1 0 -0.809970 2.584011 0.627454 8 1 0 -0.225229 1.117108 1.500508 9 1 0 -1.937361 1.183368 -1.079666 10 1 0 -1.935182 -1.186321 -1.079972 11 6 0 2.071812 0.665415 -0.429276 12 1 0 2.536496 1.264142 0.341842 13 1 0 1.598140 1.259602 -1.199718 14 6 0 2.073023 -0.662127 -0.428911 15 1 0 1.600438 -1.257600 -1.199027 16 1 0 2.538800 -1.259581 0.342535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 H 2.127260 1.079978 0.000000 4 C 1.468218 2.490875 3.480655 0.000000 5 C 2.490875 3.010957 4.090358 1.335559 0.000000 6 H 2.133998 1.081107 1.804425 2.799100 2.810222 7 H 3.480655 4.090357 5.169344 2.127260 1.079978 8 H 2.799100 2.810222 3.848094 2.133998 1.081107 9 H 2.162604 3.405222 4.289150 1.094364 2.111990 10 H 1.094364 2.111989 2.479328 2.162604 3.405222 11 C 3.734446 3.749293 4.468111 3.463756 3.171739 12 H 4.441400 4.335705 5.105952 4.002550 3.346281 13 H 3.712866 4.096853 4.888752 3.176651 3.034261 14 C 3.463810 3.171763 3.619611 3.734669 3.749288 15 H 3.176714 3.033995 3.299666 3.713335 4.097078 16 H 4.002825 3.346584 3.609006 4.441591 4.335497 6 7 8 9 10 6 H 0.000000 7 H 3.848094 0.000000 8 H 2.234690 1.804426 0.000000 9 H 3.858576 2.479328 3.097270 0.000000 10 H 3.097270 4.289150 3.858575 2.369690 0.000000 11 C 3.488966 3.619718 3.033890 4.094478 4.461876 12 H 3.825451 3.608666 2.998542 4.694955 5.293603 13 H 4.032590 3.300244 3.261319 3.538360 4.298982 14 C 3.034041 4.468219 3.488596 4.462344 4.094432 15 H 3.261141 4.889180 4.032343 4.299837 3.538342 16 H 2.998791 5.105747 3.824842 5.294022 4.695254 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099947 2.517203 1.082129 0.000000 16 H 2.125883 2.523725 3.099946 1.081216 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933116 2.3153748 1.6961886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906571274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629620667E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-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 -0.000404006 -0.000005964 0.000080985 2 6 -0.000248637 0.000008622 -0.000031578 3 1 -0.000022266 0.000000751 -0.000000670 4 6 -0.000404288 0.000005376 0.000081259 5 6 -0.000248394 -0.000009098 -0.000031726 6 1 -0.000012485 -0.000001386 -0.000016965 7 1 -0.000022277 -0.000000797 -0.000000644 8 1 -0.000012434 0.000001386 -0.000017105 9 1 -0.000043558 -0.000001561 0.000021116 10 1 -0.000043501 0.000001466 0.000020976 11 6 0.000624266 0.000088523 -0.000045090 12 1 0.000048741 -0.000058409 -0.000149788 13 1 0.000057936 -0.000058106 0.000142018 14 6 0.000624432 -0.000087494 -0.000044987 15 1 0.000057834 0.000058283 0.000142003 16 1 0.000048638 0.000058409 -0.000149805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624432 RMS 0.000169655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106092936 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09899 # 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 -1.397804 -0.735200 -0.245891 2 6 0 -0.790524 -1.506060 0.660006 3 1 0 -0.813491 -2.585283 0.626474 4 6 0 -1.399057 0.733024 -0.245764 5 6 0 -0.792865 1.504763 0.660114 6 1 0 -0.225272 -1.117503 1.495689 7 1 0 -0.817677 2.583951 0.626771 8 1 0 -0.226739 1.117026 1.495587 9 1 0 -1.955240 1.183365 -1.073723 10 1 0 -1.953018 -1.186346 -1.074062 11 6 0 2.090522 0.665420 -0.430306 12 1 0 2.579355 1.264173 0.325890 13 1 0 1.592806 1.259521 -1.185746 14 6 0 2.091734 -0.662101 -0.429940 15 1 0 1.595105 -1.257527 -1.185052 16 1 0 2.581659 -1.259543 0.326586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 H 2.127264 1.079988 0.000000 4 C 1.468224 2.490829 3.480639 0.000000 5 C 2.490829 3.010825 4.090237 1.335539 0.000000 6 H 2.134031 1.081135 1.804416 2.799085 2.810094 7 H 3.480639 4.090237 5.169236 2.127264 1.079988 8 H 2.799085 2.810094 3.847951 2.134031 1.081135 9 H 2.162622 3.405201 4.289169 1.094378 2.112014 10 H 1.094378 2.112013 2.479389 2.162621 3.405201 11 C 3.763530 3.768890 4.485214 3.495109 3.194908 12 H 4.488008 4.375147 5.140045 4.054216 3.397273 13 H 3.715641 4.090905 4.884356 3.179939 3.026346 14 C 3.495152 3.194942 3.640737 3.763763 3.768877 15 H 3.179992 3.026092 3.293311 3.716121 4.091123 16 H 4.054478 3.397581 3.657125 4.488208 4.374934 6 7 8 9 10 6 H 0.000000 7 H 3.847951 0.000000 8 H 2.234529 1.804417 0.000000 9 H 3.858583 2.479389 3.097332 0.000000 10 H 3.097332 4.289169 3.858582 2.369713 0.000000 11 C 3.500168 3.640850 3.046754 4.129218 4.493737 12 H 3.860925 3.656798 3.043683 4.746367 5.339224 13 H 4.018177 3.293897 3.243547 3.550631 4.309015 14 C 3.046958 4.485328 3.499752 4.494241 4.129133 15 H 3.243417 4.884790 4.017890 4.309907 3.550571 16 H 3.043985 5.139848 3.860277 5.339674 4.746627 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082296 0.000000 16 H 2.125931 2.523717 3.100107 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000168 2.2803067 1.6761820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776881873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693040105E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-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 -0.000367826 -0.000010474 0.000079279 2 6 -0.000198791 0.000013193 -0.000056288 3 1 -0.000017625 0.000001023 -0.000002573 4 6 -0.000368174 0.000009992 0.000079635 5 6 -0.000198520 -0.000013623 -0.000056491 6 1 -0.000009086 -0.000002149 -0.000023106 7 1 -0.000017639 -0.000001067 -0.000002539 8 1 -0.000009048 0.000002171 -0.000023313 9 1 -0.000039785 -0.000002417 0.000024903 10 1 -0.000039736 0.000002308 0.000024700 11 6 0.000540883 0.000126791 -0.000018412 12 1 0.000010867 -0.000084791 -0.000198828 13 1 0.000081398 -0.000083898 0.000195114 14 6 0.000541117 -0.000125900 -0.000018302 15 1 0.000081249 0.000084150 0.000195083 16 1 0.000010717 0.000084690 -0.000198860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541117 RMS 0.000157502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169568377 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36009 # 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 -1.410344 -0.735212 -0.243496 2 6 0 -0.796587 -1.506015 0.658054 3 1 0 -0.820150 -2.585251 0.625021 4 6 0 -1.411612 0.733016 -0.243358 5 6 0 -0.798918 1.504708 0.658156 6 1 0 -0.224936 -1.117448 1.489413 7 1 0 -0.824348 2.583908 0.625328 8 1 0 -0.226346 1.116970 1.489270 9 1 0 -1.974090 1.183356 -1.067074 10 1 0 -1.971807 -1.186367 -1.067458 11 6 0 2.108250 0.665426 -0.430613 12 1 0 2.624720 1.264215 0.307165 13 1 0 1.583012 1.259412 -1.167571 14 6 0 2.109461 -0.662078 -0.430245 15 1 0 1.585310 -1.257430 -1.166874 16 1 0 2.627025 -1.259513 0.307864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 H 2.127274 1.079999 0.000000 4 C 1.468229 2.490795 3.480633 0.000000 5 C 2.490795 3.010724 4.090148 1.335525 0.000000 6 H 2.134074 1.081170 1.804412 2.799091 2.810008 7 H 3.480633 4.090148 5.169161 2.127274 1.079999 8 H 2.799091 2.810009 3.847853 2.134074 1.081171 9 H 2.162636 3.405186 4.289191 1.094393 2.112040 10 H 1.094393 2.112039 2.479451 2.162636 3.405186 11 C 3.791741 3.786612 4.500754 3.525487 3.215810 12 H 4.536814 4.416180 5.175573 4.108190 3.449976 13 H 3.713841 4.079581 4.875449 3.177898 3.011152 14 C 3.525514 3.215858 3.659891 3.791988 3.786588 15 H 3.177936 3.010912 3.280280 3.714337 4.079790 16 H 4.108434 3.450292 3.706910 4.537026 4.415960 6 7 8 9 10 6 H 0.000000 7 H 3.847853 0.000000 8 H 2.234419 1.804413 0.000000 9 H 3.858609 2.479451 3.097403 0.000000 10 H 3.097402 4.289191 3.858608 2.369724 0.000000 11 C 3.508403 3.660015 3.056170 4.163992 4.525657 12 H 3.897508 3.706600 3.089924 4.800430 5.387300 13 H 3.997212 3.280877 3.217587 3.559333 4.316086 14 C 3.056446 4.500877 3.507926 4.526209 4.163853 15 H 3.217522 4.875891 3.996871 4.317027 3.559216 16 H 3.090294 5.175388 3.896808 5.387793 4.800637 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523729 3.100300 1.081483 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082330 2.2480102 1.6573109 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852638753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830404059E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-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 -0.000337418 -0.000015328 0.000078939 2 6 -0.000161041 0.000018389 -0.000077163 3 1 -0.000014042 0.000001334 -0.000004069 4 6 -0.000337860 0.000014959 0.000079421 5 6 -0.000160720 -0.000018812 -0.000077454 6 1 -0.000007220 -0.000002900 -0.000028814 7 1 -0.000014066 -0.000001378 -0.000004019 8 1 -0.000007196 0.000002948 -0.000029115 9 1 -0.000035943 -0.000003325 0.000028833 10 1 -0.000035903 0.000003195 0.000028537 11 6 0.000474830 0.000172377 0.000003122 12 1 -0.000036166 -0.000116165 -0.000255121 13 1 0.000117094 -0.000114567 0.000254434 14 6 0.000475134 -0.000171592 0.000003252 15 1 0.000116888 0.000114920 0.000254386 16 1 -0.000036371 0.000115943 -0.000255171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475134 RMS 0.000155805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248284681 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62120 # 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 -1.422747 -0.735225 -0.241110 2 6 0 -0.801701 -1.505982 0.655456 3 1 0 -0.825839 -2.585232 0.622908 4 6 0 -1.424037 0.733009 -0.240954 5 6 0 -0.804017 1.504666 0.655549 6 1 0 -0.222999 -1.117414 1.481975 7 1 0 -0.830054 2.583879 0.623231 8 1 0 -0.224329 1.116939 1.481772 9 1 0 -1.993524 1.183342 -1.059865 10 1 0 -1.991157 -1.186384 -1.060314 11 6 0 2.124904 0.665431 -0.430267 12 1 0 2.671784 1.264267 0.285447 13 1 0 1.569376 1.259274 -1.145121 14 6 0 2.126116 -0.662056 -0.429897 15 1 0 1.571673 -1.257309 -1.144422 16 1 0 2.674087 -1.259493 0.286150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 H 2.127287 1.080010 0.000000 4 C 1.468234 2.490770 3.480635 0.000000 5 C 2.490770 3.010649 4.090086 1.335514 0.000000 6 H 2.134124 1.081209 1.804412 2.799114 2.809958 7 H 3.480635 4.090086 5.169112 2.127287 1.080010 8 H 2.799114 2.809959 3.847796 2.134125 1.081211 9 H 2.162647 3.405177 4.289214 1.094409 2.112065 10 H 1.094408 2.112064 2.479511 2.162647 3.405177 11 C 3.818829 3.802479 4.514739 3.554629 3.234485 12 H 4.586983 4.458282 5.212090 4.163542 3.503707 13 H 3.707838 4.063339 4.862428 3.170961 2.989252 14 C 3.554634 3.234550 3.677097 3.819096 3.802441 15 H 3.170978 2.989031 3.261119 3.708355 4.063534 16 H 4.163762 3.504033 3.757722 4.587213 4.458054 6 7 8 9 10 6 H 0.000000 7 H 3.847795 0.000000 8 H 2.234353 1.804414 0.000000 9 H 3.858651 2.479512 3.097480 0.000000 10 H 3.097478 4.289215 3.858649 2.369727 0.000000 11 C 3.513952 3.677237 3.062458 4.198342 4.557207 12 H 3.934952 3.757438 3.136936 4.856080 5.436890 13 H 3.970250 3.261734 3.184055 3.564728 4.320397 14 C 3.062833 4.514877 3.513388 4.557827 4.198128 15 H 3.184082 4.862881 3.969833 4.321407 3.564528 16 H 3.137402 5.211922 3.934179 5.437443 4.856213 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082718 1.806061 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100502 2.516584 1.082718 0.000000 16 H 2.126073 2.523761 3.100502 1.081631 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178587 2.2184765 1.6396357 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139860711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015651324E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312276 -0.000019709 0.000079126 2 6 -0.000133584 0.000023167 -0.000093598 3 1 -0.000011375 0.000001608 -0.000005206 4 6 -0.000312822 0.000019486 0.000079777 5 6 -0.000133212 -0.000023630 -0.000093997 6 1 -0.000006388 -0.000003524 -0.000033418 7 1 -0.000011398 -0.000001657 -0.000005141 8 1 -0.000006407 0.000003607 -0.000033854 9 1 -0.000032324 -0.000004138 0.000032269 10 1 -0.000032315 0.000003971 0.000031840 11 6 0.000423843 0.000219644 0.000019783 12 1 -0.000089622 -0.000148717 -0.000310147 13 1 0.000161902 -0.000146304 0.000311455 14 6 0.000424224 -0.000218942 0.000019928 15 1 0.000161639 0.000146778 0.000311394 16 1 -0.000089884 0.000148360 -0.000310210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424224 RMS 0.000162558 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333103278 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88235 # 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 -1.434907 -0.735238 -0.238749 2 6 0 -0.806041 -1.505960 0.652364 3 1 0 -0.830727 -2.585224 0.620281 4 6 0 -1.436224 0.733001 -0.238573 5 6 0 -0.808339 1.504637 0.652444 6 1 0 -0.219900 -1.117401 1.473683 7 1 0 -0.834966 2.583863 0.620623 8 1 0 -0.221128 1.116930 1.473403 9 1 0 -2.013173 1.183324 -1.052270 10 1 0 -2.010696 -1.186398 -1.052803 11 6 0 2.140561 0.665437 -0.429401 12 1 0 2.719565 1.264326 0.260743 13 1 0 1.553031 1.259112 -1.118680 14 6 0 2.141772 -0.662036 -0.429030 15 1 0 1.555327 -1.257167 -1.117977 16 1 0 2.721867 -1.259481 0.261449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 H 2.127303 1.080023 0.000000 4 C 1.468240 2.490753 3.480643 0.000000 5 C 2.490753 3.010598 4.090049 1.335504 0.000000 6 H 2.134178 1.081251 1.804415 2.799152 2.809942 7 H 3.480643 4.090049 5.169089 2.127303 1.080023 8 H 2.799152 2.809944 3.847776 2.134179 1.081253 9 H 2.162657 3.405172 4.289238 1.094424 2.112088 10 H 1.094423 2.112086 2.479566 2.162657 3.405172 11 C 3.844764 3.816759 4.527382 3.582510 3.251255 12 H 4.637605 4.500860 5.249084 4.219266 3.557708 13 H 3.698578 4.043197 4.846154 3.160226 2.961964 14 C 3.582485 3.251342 3.692623 3.845057 3.816702 15 H 3.160214 2.961767 3.237056 3.699121 4.043373 16 H 4.219455 3.558047 3.808843 4.637858 4.500620 6 7 8 9 10 6 H 0.000000 7 H 3.847774 0.000000 8 H 2.234331 1.804417 0.000000 9 H 3.858704 2.479567 3.097557 0.000000 10 H 3.097554 4.289238 3.858703 2.369723 0.000000 11 C 3.517388 3.692786 3.066282 4.231983 4.588122 12 H 3.972945 3.808593 3.184328 4.912166 5.486968 13 H 3.938457 3.237695 3.144320 3.567627 4.322616 14 C 3.066785 4.527538 3.516713 4.588829 4.231672 15 H 3.144466 4.846621 3.937941 4.323714 3.567321 16 H 3.184916 5.248939 3.972076 5.487600 4.912205 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806554 0.000000 14 C 1.327473 2.126146 2.124392 0.000000 15 H 2.124392 3.100684 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286753 2.1913925 1.6230611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619374847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231118529E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291564 -0.000022945 0.000079017 2 6 -0.000114866 0.000026674 -0.000104767 3 1 -0.000009508 0.000001789 -0.000005996 4 6 -0.000292230 0.000022866 0.000079863 5 6 -0.000114429 -0.000027200 -0.000105298 6 1 -0.000006182 -0.000003929 -0.000036353 7 1 -0.000009535 -0.000001843 -0.000005912 8 1 -0.000006235 0.000004047 -0.000036933 9 1 -0.000029171 -0.000004721 0.000034628 10 1 -0.000029187 0.000004516 0.000034052 11 6 0.000385694 0.000261575 0.000031609 12 1 -0.000144153 -0.000177693 -0.000354319 13 1 0.000210004 -0.000174359 0.000356550 14 6 0.000386137 -0.000260933 0.000031775 15 1 0.000209692 0.000174953 0.000356479 16 1 -0.000144465 0.000177205 -0.000354394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386137 RMS 0.000172993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420128499 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 -1.434541 -0.735238 -0.238874 2 6 0 -0.805990 -1.505958 0.652416 3 1 0 -0.830650 -2.585223 0.620322 4 6 0 -1.435858 0.733002 -0.238698 5 6 0 -0.808290 1.504635 0.652496 6 1 0 -0.220181 -1.117399 1.473923 7 1 0 -0.834887 2.583862 0.620664 8 1 0 -0.221413 1.116928 1.473645 9 1 0 -2.012498 1.183327 -1.052563 10 1 0 -2.010025 -1.186400 -1.053094 11 6 0 2.140171 0.665437 -0.429337 12 1 0 2.720137 1.264316 0.258795 13 1 0 1.551680 1.259091 -1.116618 14 6 0 2.141382 -0.662037 -0.428966 15 1 0 1.553977 -1.257146 -1.115915 16 1 0 2.722440 -1.259472 0.259501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 H 2.127286 1.080024 0.000000 4 C 1.468241 2.490735 3.480634 0.000000 5 C 2.490735 3.010594 4.090046 1.335472 0.000000 6 H 2.134102 1.081214 1.804388 2.799093 2.809924 7 H 3.480634 4.090045 5.169086 2.127286 1.080024 8 H 2.799093 2.809925 3.847759 2.134102 1.081215 9 H 2.162641 3.405124 4.289205 1.094387 2.112009 10 H 1.094387 2.112009 2.479506 2.162641 3.405125 11 C 3.844052 3.816414 4.527069 3.581744 3.250852 12 H 4.637591 4.501437 5.249547 4.219252 3.558448 13 H 3.696661 4.041483 4.844709 3.157989 2.959648 14 C 3.581721 3.250938 3.692239 3.844344 3.816358 15 H 3.157979 2.959451 3.234927 3.697203 4.041660 16 H 4.219442 3.558786 3.809495 4.637843 4.501197 6 7 8 9 10 6 H 0.000000 7 H 3.847758 0.000000 8 H 2.234327 1.804390 0.000000 9 H 3.858610 2.479506 3.097438 0.000000 10 H 3.097437 4.289206 3.858609 2.369728 0.000000 11 C 3.517409 3.692401 3.066311 4.230991 4.587211 12 H 3.974239 3.809245 3.185953 4.911625 5.486483 13 H 3.936762 3.235564 3.142217 3.565559 4.320903 14 C 3.066810 4.527224 3.516737 4.587915 4.230683 15 H 3.142360 4.845175 3.936249 4.321998 3.565257 16 H 3.186538 5.249402 3.973372 5.487113 4.911666 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288813 2.1921691 1.6234565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732430452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216273288E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000306109 -0.000000377 0.000059232 2 6 -0.000104182 0.000000445 -0.000083537 3 1 -0.000009871 0.000000004 -0.000006058 4 6 -0.000306901 -0.000000123 0.000059858 5 6 -0.000103671 -0.000000623 -0.000083906 6 1 0.000007205 -0.000000015 -0.000018365 7 1 -0.000009928 -0.000000021 -0.000006010 8 1 0.000007450 0.000000026 -0.000018555 9 1 -0.000041875 -0.000000054 0.000016479 10 1 -0.000041612 -0.000000014 0.000016272 11 6 0.000389109 0.000000641 0.000027689 12 1 0.000103250 -0.000000283 -0.000059053 13 1 -0.000037599 -0.000000791 0.000063630 14 6 0.000389092 0.000000002 0.000027733 15 1 -0.000037604 0.000000749 0.000063637 16 1 0.000103247 0.000000434 -0.000059046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389109 RMS 0.000109852 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 = 0.0007625745 Magnitude of analytic gradient = 0.0007610778 Magnitude of difference = 0.0000048452 Angle between gradients (degrees)= 0.3466 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692949384 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14355 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446805 -0.735251 -0.236430 2 6 0 -0.809882 -1.505949 0.648951 3 1 0 -0.835081 -2.585228 0.617301 4 6 0 -1.448158 0.732995 -0.236224 5 6 0 -0.812158 1.504619 0.649014 6 1 0 -0.216186 -1.117409 1.464890 7 1 0 -0.839350 2.583859 0.617670 8 1 0 -0.217283 1.116945 1.464509 9 1 0 -2.032758 1.183304 -1.044471 10 1 0 -2.030140 -1.186410 -1.045114 11 6 0 2.155477 0.665442 -0.428175 12 1 0 2.767081 1.264390 0.233324 13 1 0 1.535481 1.258935 -1.088850 14 6 0 2.156687 -0.662016 -0.427802 15 1 0 1.537775 -1.257009 -1.088144 16 1 0 2.769381 -1.259476 0.234033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335494 0.000000 3 H 2.127318 1.080037 0.000000 4 C 1.468246 2.490743 3.480657 0.000000 5 C 2.490743 3.010569 4.090034 1.335495 0.000000 6 H 2.134235 1.081293 1.804420 2.799204 2.809959 7 H 3.480657 4.090034 5.169089 2.127318 1.080037 8 H 2.799204 2.809961 3.847794 2.134237 1.081296 9 H 2.162666 3.405170 4.289260 1.094439 2.112107 10 H 1.094438 2.112105 2.479613 2.162665 3.405171 11 C 3.869773 3.829947 4.539088 3.609377 3.266713 12 H 4.687864 4.543368 5.286073 4.274470 3.611296 13 H 3.687469 4.020605 4.827847 3.147331 2.931202 14 C 3.609314 3.266826 3.706975 3.870100 3.829867 15 H 3.147279 2.931034 3.209852 3.688045 4.020757 16 H 4.274620 3.611652 3.859619 4.688147 4.543110 6 7 8 9 10 6 H 0.000000 7 H 3.847792 0.000000 8 H 2.234355 1.804423 0.000000 9 H 3.858771 2.479614 3.097633 0.000000 10 H 3.097630 4.289261 3.858769 2.369716 0.000000 11 C 3.519523 3.707169 3.068566 4.264894 4.618372 12 H 4.011185 3.859412 3.231715 4.967674 5.536619 13 H 3.903453 3.210523 3.100321 3.569317 4.323804 14 C 3.069234 4.539268 3.518704 4.619193 4.264456 15 H 3.100621 4.828331 3.902809 4.325013 3.568872 16 H 3.232461 5.285956 4.010188 5.537354 4.967590 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124366 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403734 2.1661536 1.6073343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247429661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467935714E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273871 -0.000025017 0.000078308 2 6 -0.000103788 0.000028856 -0.000110282 3 1 -0.000008339 0.000001884 -0.000006431 4 6 -0.000274679 0.000025113 0.000079408 5 6 -0.000103278 -0.000029487 -0.000110973 6 1 -0.000006512 -0.000004118 -0.000037549 7 1 -0.000008370 -0.000001950 -0.000006322 8 1 -0.000006616 0.000004279 -0.000038314 9 1 -0.000026341 -0.000005079 0.000035832 10 1 -0.000026396 0.000004821 0.000035068 11 6 0.000358162 0.000285643 0.000038433 12 1 -0.000186293 -0.000194454 -0.000372652 13 1 0.000247333 -0.000190162 0.000374820 14 6 0.000358619 -0.000285046 0.000038621 15 1 0.000246999 0.000190852 0.000374759 16 1 -0.000186629 0.000193865 -0.000372726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374820 RMS 0.000179123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462181850 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 -1.446365 -0.735251 -0.236588 2 6 0 -0.809838 -1.505947 0.649027 3 1 0 -0.835007 -2.585227 0.617362 4 6 0 -1.447717 0.732996 -0.236384 5 6 0 -0.812114 1.504617 0.649090 6 1 0 -0.216548 -1.117408 1.465210 7 1 0 -0.839274 2.583858 0.617731 8 1 0 -0.217650 1.116942 1.464831 9 1 0 -2.031935 1.183308 -1.044850 10 1 0 -2.029322 -1.186412 -1.045491 11 6 0 2.155023 0.665443 -0.428103 12 1 0 2.767573 1.264378 0.231149 13 1 0 1.534089 1.258911 -1.086554 14 6 0 2.156233 -0.662017 -0.427730 15 1 0 1.536382 -1.256986 -1.085848 16 1 0 2.769874 -1.259464 0.231859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 H 2.127299 1.080038 0.000000 4 C 1.468248 2.490724 3.480647 0.000000 5 C 2.490724 3.010564 4.090031 1.335460 0.000000 6 H 2.134154 1.081254 1.804392 2.799141 2.809940 7 H 3.480647 4.090030 5.169086 2.127299 1.080038 8 H 2.799141 2.809941 3.847777 2.134154 1.081255 9 H 2.162648 3.405118 4.289224 1.094399 2.112021 10 H 1.094399 2.112021 2.479547 2.162648 3.405119 11 C 3.868930 3.829561 4.538737 3.608470 3.266261 12 H 4.687705 4.543918 5.286512 4.274298 3.612001 13 H 3.685408 4.018790 4.826318 3.144923 2.928737 14 C 3.608409 3.266374 3.706544 3.869255 3.829482 15 H 3.144874 2.928569 3.207590 3.685982 4.018942 16 H 4.274449 3.612356 3.860236 4.687987 4.543662 6 7 8 9 10 6 H 0.000000 7 H 3.847775 0.000000 8 H 2.234350 1.804394 0.000000 9 H 3.858669 2.479547 3.097505 0.000000 10 H 3.097504 4.289225 3.858668 2.369722 0.000000 11 C 3.519593 3.706737 3.068653 4.263705 4.617281 12 H 4.012579 3.860029 3.233460 4.966893 5.535918 13 H 3.901682 3.208258 3.098114 3.567068 4.321943 14 C 3.069314 4.538916 3.518779 4.618096 4.263272 15 H 3.098409 4.826801 3.901042 4.323147 3.566631 16 H 3.234200 5.286395 4.011587 5.536649 4.966814 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099612 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405554 2.1670348 1.6077938 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373316512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450443507E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290246 -0.000000408 0.000056694 2 6 -0.000091712 0.000000216 -0.000086658 3 1 -0.000008697 -0.000000016 -0.000006428 4 6 -0.000291236 -0.000000067 0.000057487 5 6 -0.000091087 -0.000000375 -0.000087122 6 1 0.000007740 -0.000000068 -0.000018503 7 1 -0.000008769 0.000000001 -0.000006367 8 1 0.000008044 0.000000080 -0.000018743 9 1 -0.000040207 -0.000000062 0.000016287 10 1 -0.000039880 -0.000000004 0.000016024 11 6 0.000361929 0.000000817 0.000033251 12 1 0.000098780 -0.000000431 -0.000063324 13 1 -0.000037656 -0.000000945 0.000068694 14 6 0.000361891 -0.000000216 0.000033316 15 1 -0.000037665 0.000000907 0.000068705 16 1 0.000098772 0.000000571 -0.000063313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361929 RMS 0.000103698 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 = 0.0007206469 Magnitude of analytic gradient = 0.0007184378 Magnitude of difference = 0.0000063868 Angle between gradients (degrees)= 0.4772 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765726993 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40478 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458478 -0.735264 -0.234138 2 6 0 -0.813502 -1.505947 0.645392 3 1 0 -0.839165 -2.585242 0.614133 4 6 0 -1.459878 0.732989 -0.233896 5 6 0 -0.815749 1.504610 0.645434 6 1 0 -0.212359 -1.117441 1.455930 7 1 0 -0.843474 2.583865 0.614536 8 1 0 -0.213288 1.116982 1.455417 9 1 0 -2.052101 1.183284 -1.036600 10 1 0 -2.049300 -1.186422 -1.037388 11 6 0 2.169964 0.665447 -0.426776 12 1 0 2.813706 1.264454 0.203535 13 1 0 1.517987 1.258749 -1.056369 14 6 0 2.171172 -0.661997 -0.426399 15 1 0 1.520275 -1.256841 -1.055655 16 1 0 2.816002 -1.259474 0.204251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 H 2.127330 1.080053 0.000000 4 C 1.468254 2.490740 3.480675 0.000000 5 C 2.490740 3.010558 4.090040 1.335485 0.000000 6 H 2.134292 1.081333 1.804425 2.799269 2.810007 7 H 3.480675 4.090038 5.169109 2.127330 1.080053 8 H 2.799269 2.810009 3.847849 2.134295 1.081336 9 H 2.162675 3.405171 4.289280 1.094453 2.112121 10 H 1.094452 2.112118 2.479647 2.162674 3.405171 11 C 3.894187 3.842599 4.550311 3.635590 3.281511 12 H 4.737298 4.585521 5.322802 4.328663 3.664137 13 H 3.675799 3.996921 4.808639 3.133778 2.898776 14 C 3.635477 3.281656 3.720713 3.894556 3.842487 15 H 3.133673 2.898643 3.181163 3.676414 3.997040 16 H 4.328760 3.664513 3.909720 4.737619 4.585239 6 7 8 9 10 6 H 0.000000 7 H 3.847846 0.000000 8 H 2.234423 1.804429 0.000000 9 H 3.858846 2.479648 3.097705 0.000000 10 H 3.097701 4.289281 3.858845 2.369708 0.000000 11 C 3.521184 3.720949 3.070248 4.297193 4.648059 12 H 4.049567 3.909569 3.278972 5.022012 5.585295 13 H 3.866785 3.181878 3.053929 3.570940 4.324900 14 C 3.071126 4.550522 3.520177 4.649025 4.296593 15 H 3.054426 4.809144 3.865975 4.326250 3.570316 16 H 3.279915 5.322720 4.048402 5.586162 5.021770 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515591 1.083268 0.000000 16 H 2.126236 2.523929 3.100879 1.081899 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526205 2.1420935 1.5921603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968723701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728296461E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258388 -0.000025309 0.000076194 2 6 -0.000099034 0.000029017 -0.000109297 3 1 -0.000007778 0.000001842 -0.000006485 4 6 -0.000259369 0.000025590 0.000077593 5 6 -0.000098439 -0.000029777 -0.000110168 6 1 -0.000007026 -0.000004014 -0.000036545 7 1 -0.000007817 -0.000001919 -0.000006345 8 1 -0.000007178 0.000004221 -0.000037515 9 1 -0.000024039 -0.000005101 0.000035390 10 1 -0.000024129 0.000004785 0.000034414 11 6 0.000339245 0.000303470 0.000040208 12 1 -0.000226524 -0.000207126 -0.000379743 13 1 0.000284004 -0.000201697 0.000380849 14 6 0.000339671 -0.000302904 0.000040427 15 1 0.000283668 0.000202495 0.000380820 16 1 -0.000226867 0.000206428 -0.000379798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380849 RMS 0.000184074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511721066 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 -1.457979 -0.735265 -0.234324 2 6 0 -0.813461 -1.505945 0.645491 3 1 0 -0.839091 -2.585242 0.614213 4 6 0 -1.459376 0.732991 -0.234083 5 6 0 -0.815709 1.504608 0.645533 6 1 0 -0.212784 -1.117440 1.456324 7 1 0 -0.843398 2.583865 0.614615 8 1 0 -0.213721 1.116980 1.455815 9 1 0 -2.051157 1.183288 -1.037056 10 1 0 -2.048366 -1.186423 -1.037840 11 6 0 2.169456 0.665447 -0.426700 12 1 0 2.814120 1.264441 0.201138 13 1 0 1.516573 1.258726 -1.053855 14 6 0 2.170664 -0.661998 -0.426324 15 1 0 1.518861 -1.256819 -1.053141 16 1 0 2.816416 -1.259461 0.201854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 H 2.127311 1.080054 0.000000 4 C 1.468256 2.490720 3.480664 0.000000 5 C 2.490721 3.010554 4.090037 1.335449 0.000000 6 H 2.134211 1.081295 1.804398 2.799207 2.809989 7 H 3.480664 4.090036 5.169108 2.127310 1.080054 8 H 2.799206 2.809991 3.847834 2.134211 1.081296 9 H 2.162657 3.405118 4.289243 1.094413 2.112034 10 H 1.094413 2.112034 2.479580 2.162657 3.405120 11 C 3.893236 3.842178 4.549927 3.634568 3.281019 12 H 4.737012 4.586047 5.323217 4.328351 3.664809 13 H 3.673634 3.995027 4.807046 3.131245 2.896190 14 C 3.634457 3.281163 3.720243 3.893602 3.842068 15 H 3.131143 2.896056 3.178792 3.674247 3.995146 16 H 4.328450 3.665184 3.910303 4.737331 4.585767 6 7 8 9 10 6 H 0.000000 7 H 3.847831 0.000000 8 H 2.234420 1.804401 0.000000 9 H 3.858745 2.479580 3.097576 0.000000 10 H 3.097575 4.289245 3.858744 2.369713 0.000000 11 C 3.521297 3.720478 3.070387 4.295844 4.646820 12 H 4.051049 3.910151 3.280820 5.021020 5.584404 13 H 3.864950 3.179505 3.051631 3.568568 4.322939 14 C 3.071256 4.550137 3.520298 4.647779 4.295251 15 H 3.052120 4.807549 3.864146 4.324282 3.567954 16 H 3.281755 5.323135 4.049891 5.585266 5.020784 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.123867 3.099623 2.515546 1.082386 0.000000 16 H 2.125773 2.523904 3.099624 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527745 2.1430543 1.5926700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104322166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708735323E-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 -0.000275414 -0.000000437 0.000054343 2 6 -0.000086790 0.000000022 -0.000084741 3 1 -0.000008133 -0.000000034 -0.000006403 4 6 -0.000276643 -0.000000011 0.000055349 5 6 -0.000086029 -0.000000179 -0.000085314 6 1 0.000007146 -0.000000119 -0.000017837 7 1 -0.000008224 0.000000019 -0.000006325 8 1 0.000007519 0.000000130 -0.000018138 9 1 -0.000038138 -0.000000067 0.000015745 10 1 -0.000037734 0.000000004 0.000015412 11 6 0.000343239 0.000001037 0.000033609 12 1 0.000092354 -0.000000614 -0.000065780 13 1 -0.000034320 -0.000001093 0.000071047 14 6 0.000343162 -0.000000462 0.000033727 15 1 -0.000034337 0.000001062 0.000071066 16 1 0.000092341 0.000000742 -0.000065760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343239 RMS 0.000098756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871008 Magnitude of analytic gradient = 0.0006842035 Magnitude of difference = 0.0000079446 Angle between gradients (degrees)= 0.6182 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822067589 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66599 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470035 -0.735278 -0.231851 2 6 0 -0.817216 -1.505953 0.641865 3 1 0 -0.843282 -2.585265 0.610938 4 6 0 -1.471494 0.732985 -0.231560 5 6 0 -0.819426 1.504609 0.641879 6 1 0 -0.208929 -1.117494 1.447128 7 1 0 -0.847643 2.583880 0.611387 8 1 0 -0.209642 1.117039 1.446443 9 1 0 -2.071128 1.183265 -1.028770 10 1 0 -2.068093 -1.186432 -1.029748 11 6 0 2.184437 0.665452 -0.425403 12 1 0 2.858852 1.264515 0.171943 13 1 0 1.501977 1.258568 -1.022212 14 6 0 2.185640 -0.661978 -0.425019 15 1 0 1.504254 -1.256674 -1.021483 16 1 0 2.861139 -1.259472 0.172673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 H 2.127337 1.080070 0.000000 4 C 1.468264 2.490741 3.480695 0.000000 5 C 2.490742 3.010563 4.090061 1.335475 0.000000 6 H 2.134350 1.081370 1.804430 2.799346 2.810082 7 H 3.480695 4.090060 5.169147 2.127337 1.080070 8 H 2.799347 2.810085 3.847938 2.134353 1.081374 9 H 2.162684 3.405174 4.289297 1.094467 2.112129 10 H 1.094465 2.112126 2.479667 2.162683 3.405174 11 C 3.918504 3.855383 4.561606 3.661689 3.296433 12 H 4.785550 4.627072 5.359041 4.381465 3.715941 13 H 3.665098 3.973711 4.789830 3.121361 2.866818 14 C 3.661508 3.296616 3.734516 3.918925 3.855229 15 H 3.121180 2.866721 3.152916 3.665760 3.973783 16 H 4.381493 3.716341 3.958856 4.785916 4.626755 6 7 8 9 10 6 H 0.000000 7 H 3.847933 0.000000 8 H 2.234534 1.804435 0.000000 9 H 3.858931 2.479668 3.097773 0.000000 10 H 3.097767 4.289298 3.858930 2.369699 0.000000 11 C 3.523275 3.734810 3.072353 4.329205 4.677469 12 H 4.087951 3.958781 3.325922 5.074743 5.632583 13 H 3.830210 3.153698 3.007312 3.573904 4.327064 14 C 3.073498 4.561857 3.522023 4.678623 4.328393 15 H 3.008057 4.790360 3.829180 4.328593 3.573047 16 H 3.327117 5.359001 4.086562 5.633621 5.074295 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083384 0.000000 16 H 2.126253 2.523988 3.100903 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650468 2.1184185 1.5771670 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717440818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018388434E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 -0.000243526 -0.000024271 0.000072737 2 6 -0.000099431 0.000027708 -0.000102276 3 1 -0.000007701 0.000001721 -0.000006168 4 6 -0.000244719 0.000024770 0.000074505 5 6 -0.000098742 -0.000028637 -0.000103352 6 1 -0.000007788 -0.000003694 -0.000033784 7 1 -0.000007750 -0.000001811 -0.000005989 8 1 -0.000007997 0.000003953 -0.000034993 9 1 -0.000021939 -0.000004880 0.000033613 10 1 -0.000022072 0.000004494 0.000032382 11 6 0.000326372 0.000305874 0.000037042 12 1 -0.000252714 -0.000209279 -0.000366410 13 1 0.000307321 -0.000202766 0.000365880 14 6 0.000326685 -0.000305328 0.000037310 15 1 0.000307025 0.000203669 0.000365917 16 1 -0.000253024 0.000208478 -0.000366415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366415 RMS 0.000182861 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553014979 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 -1.469498 -0.735279 -0.232058 2 6 0 -0.817172 -1.505951 0.641976 3 1 0 -0.843205 -2.585265 0.611026 4 6 0 -1.470954 0.732986 -0.231769 5 6 0 -0.819384 1.504608 0.641991 6 1 0 -0.209385 -1.117495 1.447569 7 1 0 -0.847563 2.583880 0.611474 8 1 0 -0.210110 1.117039 1.446890 9 1 0 -2.070113 1.183268 -1.029282 10 1 0 -2.067090 -1.186434 -1.030254 11 6 0 2.183892 0.665453 -0.425318 12 1 0 2.859213 1.264501 0.169375 13 1 0 1.500549 1.258548 -1.019520 14 6 0 2.185095 -0.661979 -0.424934 15 1 0 1.502826 -1.256655 -1.018792 16 1 0 2.861500 -1.259458 0.170105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 H 2.127319 1.080071 0.000000 4 C 1.468265 2.490723 3.480684 0.000000 5 C 2.490723 3.010560 4.090060 1.335440 0.000000 6 H 2.134273 1.081334 1.804406 2.799288 2.810068 7 H 3.480685 4.090058 5.169147 2.127319 1.080071 8 H 2.799287 2.810070 3.847926 2.134273 1.081336 9 H 2.162666 3.405123 4.289261 1.094428 2.112045 10 H 1.094428 2.112045 2.479601 2.162667 3.405125 11 C 3.917481 3.854931 4.561194 3.660591 3.295906 12 H 4.785186 4.627587 5.359445 4.381070 3.716597 13 H 3.662870 3.971757 4.788190 3.118749 2.864132 14 C 3.660413 3.296088 3.734012 3.917899 3.854779 15 H 3.118572 2.864033 3.150456 3.663529 3.971830 16 H 4.381100 3.716994 3.959420 4.785550 4.627272 6 7 8 9 10 6 H 0.000000 7 H 3.847922 0.000000 8 H 2.234534 1.804409 0.000000 9 H 3.858835 2.479601 3.097649 0.000000 10 H 3.097648 4.289264 3.858835 2.369704 0.000000 11 C 3.523405 3.734304 3.072513 4.327756 4.676139 12 H 4.089496 3.959344 3.327842 5.073621 5.631576 13 H 3.828313 3.151234 3.004922 3.571469 4.325055 14 C 3.073646 4.561443 3.522164 4.677282 4.326955 15 H 3.005656 4.788716 3.827292 4.326572 3.570625 16 H 3.329024 5.359404 4.088118 5.632606 5.073183 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123807 3.099637 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099638 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651773 2.1194269 1.5777083 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857746793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998667821E-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 -0.000260292 -0.000000453 0.000051778 2 6 -0.000087932 -0.000000122 -0.000077915 3 1 -0.000008057 -0.000000046 -0.000005990 4 6 -0.000261814 0.000000032 0.000053046 5 6 -0.000087012 -0.000000046 -0.000078605 6 1 0.000005576 -0.000000159 -0.000016368 7 1 -0.000008171 0.000000031 -0.000005888 8 1 0.000006032 0.000000166 -0.000016742 9 1 -0.000035580 -0.000000066 0.000014799 10 1 -0.000035081 0.000000008 0.000014382 11 6 0.000330352 0.000001281 0.000029230 12 1 0.000084099 -0.000000808 -0.000065675 13 1 -0.000028186 -0.000001209 0.000070051 14 6 0.000330207 -0.000000720 0.000029448 15 1 -0.000028215 0.000001190 0.000070089 16 1 0.000084074 0.000000922 -0.000065640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330352 RMS 0.000094335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569001 Magnitude of analytic gradient = 0.0006535719 Magnitude of difference = 0.0000090738 Angle between gradients (degrees)= 0.7381 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856011172 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92713 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481561 -0.735293 -0.229565 2 6 0 -0.821316 -1.505964 0.638539 3 1 0 -0.847712 -2.585294 0.607874 4 6 0 -1.483099 0.732981 -0.229208 5 6 0 -0.823479 1.504613 0.638518 6 1 0 -0.206377 -1.117566 1.438806 7 1 0 -0.852143 2.583900 0.608386 8 1 0 -0.206810 1.117113 1.437895 9 1 0 -2.089755 1.183248 -1.021112 10 1 0 -2.086411 -1.186444 -1.022343 11 6 0 2.199271 0.665458 -0.424231 12 1 0 2.902176 1.264569 0.139214 13 1 0 1.488542 1.258405 -0.987395 14 6 0 2.200465 -0.661958 -0.423834 15 1 0 1.490801 -1.256519 -0.986639 16 1 0 2.904445 -1.259466 0.139970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 H 2.127340 1.080088 0.000000 4 C 1.468275 2.490746 3.480715 0.000000 5 C 2.490746 3.010578 4.090094 1.335464 0.000000 6 H 2.134405 1.081402 1.804434 2.799431 2.810178 7 H 3.480714 4.090092 5.169197 2.127339 1.080088 8 H 2.799432 2.810182 3.848053 2.134409 1.081406 9 H 2.162694 3.405178 4.289310 1.094479 2.112133 10 H 1.094477 2.112129 2.479671 2.162693 3.405179 11 C 3.943161 3.868914 4.573482 3.688149 3.312195 12 H 4.832452 4.667930 5.394697 4.432715 3.766621 13 H 3.656590 3.952321 4.772525 3.111522 2.837191 14 C 3.687876 3.312422 3.749003 3.943650 3.868702 15 H 3.111233 2.837130 3.126781 3.657306 3.952325 16 H 4.432647 3.767045 4.006924 4.832875 4.667558 6 7 8 9 10 6 H 0.000000 7 H 3.848047 0.000000 8 H 2.234680 1.804440 0.000000 9 H 3.859022 2.479673 3.097834 0.000000 10 H 3.097826 4.289311 3.859022 2.369694 0.000000 11 C 3.526645 3.749380 3.075830 4.361206 4.706841 12 H 4.126332 4.006953 3.372552 5.125656 5.678264 13 H 3.795319 3.127661 2.962467 3.579246 4.331143 14 C 3.077319 4.573783 3.525067 4.708239 4.360115 15 H 2.963529 4.773082 3.793992 4.332901 3.578076 16 H 3.374067 5.394704 4.124639 5.679525 5.124934 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807663 0.000000 14 C 1.327417 2.126248 2.124201 0.000000 15 H 2.124201 3.100873 2.514926 1.083456 0.000000 16 H 2.126247 2.524036 3.100872 1.081887 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772668 2.0944588 1.5620433 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431824179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348143639E-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=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228297 -0.000021924 0.000067605 2 6 -0.000102965 0.000024984 -0.000089974 3 1 -0.000007946 0.000001529 -0.000005525 4 6 -0.000229757 0.000022673 0.000069828 5 6 -0.000102164 -0.000026120 -0.000091283 6 1 -0.000008531 -0.000003183 -0.000029505 7 1 -0.000008009 -0.000001636 -0.000005297 8 1 -0.000008801 0.000003500 -0.000030997 9 1 -0.000020045 -0.000004430 0.000030561 10 1 -0.000020221 0.000003963 0.000029025 11 6 0.000316534 0.000295154 0.000029751 12 1 -0.000264265 -0.000202373 -0.000337361 13 1 0.000316267 -0.000195029 0.000335100 14 6 0.000316624 -0.000294620 0.000030099 15 1 0.000316066 0.000196059 0.000335248 16 1 -0.000264490 0.000201454 -0.000337275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337361 RMS 0.000175895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579993456 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 -1.481021 -0.735293 -0.229781 2 6 0 -0.821264 -1.505964 0.638646 3 1 0 -0.847627 -2.585296 0.607956 4 6 0 -1.482555 0.732982 -0.229427 5 6 0 -0.823430 1.504613 0.638628 6 1 0 -0.206823 -1.117569 1.439255 7 1 0 -0.852055 2.583901 0.608466 8 1 0 -0.207271 1.117115 1.438353 9 1 0 -2.088738 1.183250 -1.021644 10 1 0 -2.085410 -1.186445 -1.022866 11 6 0 2.198715 0.665458 -0.424134 12 1 0 2.902496 1.264554 0.136549 13 1 0 1.487138 1.258390 -0.984592 14 6 0 2.199909 -0.661959 -0.423737 15 1 0 1.489396 -1.256504 -0.983835 16 1 0 2.904765 -1.259452 0.137305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 H 2.127322 1.080090 0.000000 4 C 1.468276 2.490730 3.480705 0.000000 5 C 2.490730 3.010577 4.090095 1.335432 0.000000 6 H 2.134337 1.081370 1.804414 2.799380 2.810168 7 H 3.480705 4.090093 5.169199 2.127322 1.080090 8 H 2.799380 2.810171 3.848046 2.134338 1.081373 9 H 2.162678 3.405133 4.289277 1.094444 2.112056 10 H 1.094444 2.112056 2.479611 2.162679 3.405135 11 C 3.942124 3.868443 4.573053 3.687034 3.311647 12 H 4.832060 4.668432 5.395089 4.432288 3.767258 13 H 3.654378 3.950351 4.770876 3.108923 2.834465 14 C 3.686766 3.311872 3.748479 3.942608 3.868234 15 H 3.108639 2.834401 3.124286 3.655089 3.950356 16 H 4.432225 3.767679 4.007471 4.832480 4.668064 6 7 8 9 10 6 H 0.000000 7 H 3.848041 0.000000 8 H 2.234684 1.804417 0.000000 9 H 3.858937 2.479610 3.097721 0.000000 10 H 3.097720 4.289280 3.858937 2.369698 0.000000 11 C 3.526758 3.748851 3.075975 4.359746 4.705503 12 H 4.127883 4.007497 3.374474 5.124494 5.677222 13 H 3.793378 3.125162 2.960006 3.576857 4.329178 14 C 3.077447 4.573351 3.525195 4.706887 4.358670 15 H 2.961052 4.771428 3.792062 4.330921 3.575706 16 H 3.375972 5.395096 4.126205 5.678471 5.123786 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805612 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123755 3.099652 2.514895 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773870 2.0954675 1.5625875 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571050252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329938160E-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 -0.000243849 -0.000000440 0.000048610 2 6 -0.000093036 -0.000000207 -0.000067010 3 1 -0.000008302 -0.000000052 -0.000005245 4 6 -0.000245734 0.000000051 0.000050210 5 6 -0.000091924 0.000000012 -0.000067829 6 1 0.000003312 -0.000000180 -0.000014214 7 1 -0.000008445 0.000000034 -0.000005114 8 1 0.000003873 0.000000181 -0.000014678 9 1 -0.000032546 -0.000000059 0.000013461 10 1 -0.000031930 0.000000007 0.000012939 11 6 0.000320236 0.000001456 0.000021243 12 1 0.000074664 -0.000000944 -0.000062815 13 1 -0.000020436 -0.000001239 0.000065748 14 6 0.000319979 -0.000000898 0.000021632 15 1 -0.000020484 0.000001236 0.000065816 16 1 0.000074620 0.000001042 -0.000062754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320236 RMS 0.000089951 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 = 0.0006264685 Magnitude of analytic gradient = 0.0006231984 Magnitude of difference = 0.0000093230 Angle between gradients (degrees)= 0.8006 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872918395 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18820 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493111 -0.735308 -0.227285 2 6 0 -0.826036 -1.505978 0.635562 3 1 0 -0.852677 -2.585326 0.605080 4 6 0 -1.494755 0.732977 -0.226839 5 6 0 -0.828137 1.504617 0.635497 6 1 0 -0.205098 -1.117651 1.431252 7 1 0 -0.857203 2.583921 0.605681 8 1 0 -0.205157 1.117195 1.430039 9 1 0 -2.107900 1.183234 -1.013752 10 1 0 -2.104144 -1.186457 -1.015325 11 6 0 2.214754 0.665465 -0.423410 12 1 0 2.943459 1.264612 0.106087 13 1 0 1.478468 1.258270 -0.952940 14 6 0 2.215931 -0.661938 -0.422988 15 1 0 1.480692 -1.256384 -0.952133 16 1 0 2.945697 -1.259453 0.106890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 H 2.127335 1.080107 0.000000 4 C 1.468287 2.490752 3.480732 0.000000 5 C 2.490752 3.010596 4.090130 1.335451 0.000000 6 H 2.134457 1.081427 1.804436 2.799519 2.810283 7 H 3.480732 4.090127 5.169249 2.127335 1.080107 8 H 2.799521 2.810289 3.848182 2.134463 1.081433 9 H 2.162707 3.405184 4.289318 1.094491 2.112132 10 H 1.094488 2.112127 2.479661 2.162705 3.405185 11 C 3.968489 3.883683 4.586347 3.715328 3.329362 12 H 4.877907 4.708037 5.429703 4.482324 3.816126 13 H 3.651194 3.933846 4.757615 3.105353 2.811450 14 C 3.714927 3.329639 3.764666 3.969063 3.883388 15 H 3.104905 2.811417 3.104128 3.651972 3.933750 16 H 4.482122 3.816574 4.053860 4.878398 4.707582 6 7 8 9 10 6 H 0.000000 7 H 3.848174 0.000000 8 H 2.234847 1.804443 0.000000 9 H 3.859115 2.479663 3.097887 0.000000 10 H 3.097878 4.289321 3.859115 2.369695 0.000000 11 C 3.531991 3.765159 3.081445 4.393396 4.736334 12 H 4.164692 4.054036 3.418825 5.174639 5.722203 13 H 3.763478 3.105159 2.921144 3.587669 4.337706 14 C 3.083385 4.586711 3.529970 4.738056 4.391928 15 H 2.922612 4.758202 3.761743 4.339761 3.586074 16 H 3.420753 5.429766 4.162578 5.723757 5.173546 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807699 0.000000 14 C 1.327404 2.126220 2.124123 0.000000 15 H 2.124124 3.100797 2.514655 1.083484 0.000000 16 H 2.126218 2.524066 3.100794 1.081828 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889171 2.0697391 1.5465727 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062554378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726037923E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211871 -0.000018611 0.000060840 2 6 -0.000107196 0.000021254 -0.000074229 3 1 -0.000008297 0.000001298 -0.000004663 4 6 -0.000213688 0.000019654 0.000063642 5 6 -0.000106240 -0.000022646 -0.000075817 6 1 -0.000009062 -0.000002558 -0.000024314 7 1 -0.000008379 -0.000001423 -0.000004373 8 1 -0.000009391 0.000002942 -0.000026147 9 1 -0.000018279 -0.000003832 0.000026619 10 1 -0.000018496 0.000003267 0.000024711 11 6 0.000306324 0.000273185 0.000019972 12 1 -0.000260467 -0.000187590 -0.000297281 13 1 0.000309780 -0.000179887 0.000293668 14 6 0.000306054 -0.000272652 0.000020445 15 1 0.000309746 0.000181086 0.000293979 16 1 -0.000260540 0.000186513 -0.000297053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309780 RMS 0.000163747 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587874122 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 -1.492599 -0.735308 -0.227498 2 6 0 -0.825974 -1.505979 0.635655 3 1 0 -0.852584 -2.585329 0.605146 4 6 0 -1.494238 0.732978 -0.227055 5 6 0 -0.828079 1.504618 0.635593 6 1 0 -0.205498 -1.117656 1.431673 7 1 0 -0.857105 2.583923 0.605744 8 1 0 -0.205576 1.117199 1.430472 9 1 0 -2.106942 1.183237 -1.014269 10 1 0 -2.103206 -1.186458 -1.015830 11 6 0 2.214214 0.665465 -0.423301 12 1 0 2.943757 1.264598 0.103397 13 1 0 1.477117 1.258260 -0.950091 14 6 0 2.215391 -0.661938 -0.422879 15 1 0 1.479341 -1.256373 -0.949284 16 1 0 2.945995 -1.259441 0.104200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 H 2.127320 1.080108 0.000000 4 C 1.468288 2.490738 3.480724 0.000000 5 C 2.490739 3.010598 4.090133 1.335424 0.000000 6 H 2.134401 1.081401 1.804420 2.799478 2.810279 7 H 3.480724 4.090130 5.169254 2.127320 1.080108 8 H 2.799478 2.810283 3.848181 2.134401 1.081404 9 H 2.162693 3.405145 4.289289 1.094461 2.112065 10 H 1.094460 2.112065 2.479608 2.162694 3.405148 11 C 3.967489 3.883208 4.585915 3.714254 3.328810 12 H 4.877537 4.708531 5.430091 4.481921 3.816751 13 H 3.649064 3.931900 4.755990 3.102846 2.808739 14 C 3.713859 3.329084 3.764138 3.968058 3.882916 15 H 3.102404 2.808703 3.101653 3.649836 3.931805 16 H 4.481725 3.817195 4.054396 4.878025 4.708081 6 7 8 9 10 6 H 0.000000 7 H 3.848173 0.000000 8 H 2.234855 1.804424 0.000000 9 H 3.859044 2.479608 3.097791 0.000000 10 H 3.097789 4.289294 3.859045 2.369698 0.000000 11 C 3.532061 3.764627 3.081545 4.392006 4.735063 12 H 4.166204 4.054569 3.420695 5.173524 5.721204 13 H 3.761512 3.102676 2.918636 3.585418 4.335860 14 C 3.083464 4.586275 3.530060 4.736768 4.390557 15 H 2.920082 4.756571 3.759791 4.337896 3.583847 16 H 3.422601 5.430153 4.164111 5.722745 5.172448 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123713 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524039 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890399 2.0707029 1.5470929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195373045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710533711E-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 -0.000225450 -0.000000402 0.000044583 2 6 -0.000099390 -0.000000223 -0.000053673 3 1 -0.000008653 -0.000000050 -0.000004292 4 6 -0.000227806 0.000000047 0.000046613 5 6 -0.000098028 -0.000000014 -0.000054646 6 1 0.000000754 -0.000000181 -0.000011637 7 1 -0.000008834 0.000000029 -0.000004119 8 1 0.000001449 0.000000172 -0.000012213 9 1 -0.000029157 -0.000000045 0.000011832 10 1 -0.000028389 0.000000002 0.000011175 11 6 0.000309615 0.000001547 0.000011493 12 1 0.000064950 -0.000001004 -0.000057812 13 1 -0.000012529 -0.000001192 0.000059078 14 6 0.000309192 -0.000000980 0.000012137 15 1 -0.000012605 0.000001207 0.000059189 16 1 0.000064880 0.000001085 -0.000057709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309615 RMS 0.000085244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933750 Magnitude of analytic gradient = 0.0005905877 Magnitude of difference = 0.0000087758 Angle between gradients (degrees)= 0.8054 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868953152 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44920 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504668 -0.735323 -0.225041 2 6 0 -0.831508 -1.505992 0.633048 3 1 0 -0.858300 -2.585358 0.602662 4 6 0 -1.506457 0.732974 -0.224471 5 6 0 -0.833526 1.504616 0.632925 6 1 0 -0.205356 -1.117742 1.424703 7 1 0 -0.862958 2.583937 0.603391 8 1 0 -0.204903 1.117276 1.423076 9 1 0 -2.125450 1.183227 -1.006809 10 1 0 -2.121128 -1.186472 -1.008856 11 6 0 2.231007 0.665475 -0.423033 12 1 0 2.982675 1.264645 0.073140 13 1 0 1.472006 1.258168 -0.919589 14 6 0 2.232155 -0.661916 -0.422567 15 1 0 1.474171 -1.256271 -0.918694 16 1 0 2.984857 -1.259433 0.074027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 H 2.127325 1.080126 0.000000 4 C 1.468299 2.490756 3.480745 0.000000 5 C 2.490756 3.010609 4.090161 1.335438 0.000000 6 H 2.134505 1.081445 1.804434 2.799605 2.810387 7 H 3.480744 4.090157 5.169297 2.127324 1.080126 8 H 2.799608 2.810394 3.848312 2.134512 1.081452 9 H 2.162722 3.405189 4.289323 1.094501 2.112129 10 H 1.094498 2.112123 2.479639 2.162720 3.405191 11 C 3.994584 3.899945 4.600411 3.743343 3.348219 12 H 4.921892 4.747411 5.464064 4.530292 3.864497 13 H 3.649246 3.918857 4.745553 3.103266 2.790433 14 C 3.742759 3.348555 3.781750 3.995269 3.899529 15 H 3.102583 2.790416 3.085680 3.650094 3.918608 16 H 4.529897 3.864963 4.099681 4.922468 4.746829 6 7 8 9 10 6 H 0.000000 7 H 3.848301 0.000000 8 H 2.235019 1.804443 0.000000 9 H 3.859206 2.479641 3.097934 0.000000 10 H 3.097922 4.289326 3.859206 2.369704 0.000000 11 C 3.539753 3.782415 3.089644 4.425785 4.765918 12 H 4.203097 4.100072 3.464779 5.221672 5.764329 13 H 3.735532 3.086939 2.884434 3.599294 4.346821 14 C 3.092190 4.600856 3.537114 4.768082 4.423795 15 H 2.886435 4.746168 3.733216 4.349274 3.597107 16 H 3.467255 5.464193 4.200387 5.766284 5.220062 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083483 1.807670 0.000000 14 C 1.327391 2.126180 2.124048 0.000000 15 H 2.124050 3.100699 2.514441 1.083484 0.000000 16 H 2.126177 2.524079 3.100695 1.081755 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997128 2.0441008 1.5306961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584690647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000409 0.000000 -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) = 0.715157090817E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193960 -0.000014721 0.000052707 2 6 -0.000109825 0.000016926 -0.000057286 3 1 -0.000008549 0.000001046 -0.000003727 4 6 -0.000196272 0.000016111 0.000056274 5 6 -0.000108637 -0.000018636 -0.000059231 6 1 -0.000009207 -0.000001896 -0.000018818 7 1 -0.000008658 -0.000001193 -0.000003356 8 1 -0.000009582 0.000002359 -0.000021078 9 1 -0.000016631 -0.000003169 0.000022256 10 1 -0.000016873 0.000002487 0.000019881 11 6 0.000292997 0.000245876 0.000009800 12 1 -0.000246501 -0.000168970 -0.000254213 13 1 0.000292810 -0.000161366 0.000249793 14 6 0.000292202 -0.000245327 0.000010466 15 1 0.000293026 0.000162814 0.000250320 16 1 -0.000246340 0.000167659 -0.000253787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293026 RMS 0.000148948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573503601 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 -1.504206 -0.735323 -0.225241 2 6 0 -0.831439 -1.505994 0.633122 3 1 0 -0.858203 -2.585361 0.602708 4 6 0 -1.505988 0.732975 -0.224674 5 6 0 -0.833461 1.504619 0.633001 6 1 0 -0.205691 -1.117749 1.425073 7 1 0 -0.862855 2.583940 0.603432 8 1 0 -0.205263 1.117282 1.423461 9 1 0 -2.124592 1.183228 -1.007286 10 1 0 -2.120296 -1.186473 -1.009317 11 6 0 2.230505 0.665475 -0.422917 12 1 0 2.982950 1.264630 0.070499 13 1 0 1.470753 1.258163 -0.916774 14 6 0 2.231654 -0.661917 -0.422452 15 1 0 1.472919 -1.256263 -0.915877 16 1 0 2.985133 -1.259423 0.071386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 H 2.127313 1.080127 0.000000 4 C 1.468300 2.490746 3.480739 0.000000 5 C 2.490747 3.010613 4.090167 1.335415 0.000000 6 H 2.134461 1.081425 1.804423 2.799574 2.810388 7 H 3.480739 4.090163 5.169304 2.127311 1.080127 8 H 2.799575 2.810393 3.848316 2.134462 1.081429 9 H 2.162710 3.405157 4.289299 1.094477 2.112073 10 H 1.094477 2.112073 2.479596 2.162711 3.405162 11 C 3.993667 3.899486 4.599995 3.742357 3.347688 12 H 4.921569 4.747890 5.464443 4.529939 3.865099 13 H 3.647271 3.916992 4.744000 3.100938 2.787821 14 C 3.741781 3.348020 3.781244 3.994347 3.899074 15 H 3.100263 2.787800 3.083299 3.648112 3.916744 16 H 4.529551 3.865561 4.100200 4.922141 4.747314 6 7 8 9 10 6 H 0.000000 7 H 3.848306 0.000000 8 H 2.235032 1.804428 0.000000 9 H 3.859151 2.479595 3.097855 0.000000 10 H 3.097853 4.289305 3.859151 2.369705 0.000000 11 C 3.539775 3.781901 3.089694 4.424525 4.764771 12 H 4.204525 4.100586 3.466542 5.220654 5.763421 13 H 3.733587 3.084548 2.881940 3.597265 4.345163 14 C 3.092213 4.600435 3.537160 4.766913 4.422560 15 H 2.883915 4.744608 3.731289 4.347592 3.595107 16 H 3.468991 5.464570 4.201840 5.765359 5.219065 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805959 0.000000 14 C 1.327392 2.125801 2.123683 0.000000 15 H 2.123682 3.099683 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099684 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998430 2.0449804 1.5311697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706878195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144536698E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205031 -0.000000348 0.000039660 2 6 -0.000104394 -0.000000195 -0.000039899 3 1 -0.000008903 -0.000000044 -0.000003287 4 6 -0.000208025 0.000000031 0.000042273 5 6 -0.000102677 -0.000000103 -0.000041079 6 1 -0.000001694 -0.000000166 -0.000008956 7 1 -0.000009133 0.000000018 -0.000003059 8 1 -0.000000812 0.000000146 -0.000009685 9 1 -0.000025620 -0.000000029 0.000010081 10 1 -0.000024644 -0.000000005 0.000009241 11 6 0.000295845 0.000001533 0.000001982 12 1 0.000055820 -0.000000974 -0.000051755 13 1 -0.000005759 -0.000001071 0.000051458 14 6 0.000295188 -0.000000940 0.000002991 15 1 -0.000005873 0.000001108 0.000051630 16 1 0.000055712 0.000001039 -0.000051594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295845 RMS 0.000079951 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 = 0.0005560131 Magnitude of analytic gradient = 0.0005539182 Magnitude of difference = 0.0000076821 Angle between gradients (degrees)= 0.7631 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854604183 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71020 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516155 -0.735339 -0.222880 2 6 0 -0.837758 -1.506003 0.631057 3 1 0 -0.864595 -2.585387 0.600672 4 6 0 -1.518150 0.732971 -0.222130 5 6 0 -0.839658 1.504608 0.630855 6 1 0 -0.207260 -1.117835 1.419310 7 1 0 -0.869439 2.583945 0.601588 8 1 0 -0.206081 1.117347 1.417097 9 1 0 -2.142316 1.183225 -1.000361 10 1 0 -2.137192 -1.186489 -1.003086 11 6 0 2.247991 0.665488 -0.423131 12 1 0 3.019953 1.264667 0.040664 13 1 0 1.468941 1.258101 -0.887673 14 6 0 2.249091 -0.661893 -0.422591 15 1 0 1.471009 -1.256175 -0.886628 16 1 0 3.022043 -1.259410 0.041691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 H 2.127310 1.080144 0.000000 4 C 1.468311 2.490757 3.480752 0.000000 5 C 2.490758 3.010612 4.090182 1.335425 0.000000 6 H 2.134549 1.081456 1.804429 2.799686 2.810480 7 H 3.480752 4.090177 5.169334 2.127308 1.080144 8 H 2.799690 2.810488 3.848432 2.134557 1.081465 9 H 2.162739 3.405194 4.289326 1.094512 2.112125 10 H 1.094507 2.112118 2.479609 2.162737 3.405197 11 C 4.021345 3.917721 4.615685 3.772105 3.368766 12 H 4.964449 4.786138 5.497839 4.576695 3.911840 13 H 3.650554 3.907387 4.736344 3.105064 2.774224 14 C 3.771254 3.369174 3.800255 4.022180 3.917121 15 H 3.104026 2.774200 3.071467 3.651483 3.906899 16 H 4.576012 3.912317 4.144469 4.965132 4.785357 6 7 8 9 10 6 H 0.000000 7 H 3.848418 0.000000 8 H 2.235184 1.804441 0.000000 9 H 3.859291 2.479611 3.097975 0.000000 10 H 3.097960 4.289330 3.859292 2.369721 0.000000 11 C 3.550083 3.801171 3.100498 4.458256 4.795414 12 H 4.241684 4.145178 3.510494 5.266819 5.804629 13 H 3.711723 3.073074 2.852626 3.613791 4.358157 14 C 3.103891 4.616236 3.546550 4.798201 4.455519 15 H 2.855359 4.736983 3.708557 4.361161 3.610752 16 H 3.513726 5.498044 4.238101 5.807146 5.264464 11 12 13 14 15 11 C 0.000000 12 H 1.081687 0.000000 13 H 1.083471 1.807620 0.000000 14 C 1.327381 2.126138 2.123984 0.000000 15 H 2.123987 3.100604 2.514277 1.083473 0.000000 16 H 2.126134 2.524077 3.100597 1.081684 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094945 2.0176638 1.5144870 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998243644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 -0.000001 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642532460E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174618 -0.000010767 0.000043784 2 6 -0.000109537 0.000012539 -0.000041228 3 1 -0.000008565 0.000000796 -0.000002852 4 6 -0.000177660 0.000012589 0.000048409 5 6 -0.000107974 -0.000014668 -0.000043674 6 1 -0.000008988 -0.000001277 -0.000013586 7 1 -0.000008716 -0.000000967 -0.000002371 8 1 -0.000009383 0.000001833 -0.000016410 9 1 -0.000015020 -0.000002548 0.000018040 10 1 -0.000015259 0.000001719 0.000015045 11 6 0.000275276 0.000219232 0.000001009 12 1 -0.000229332 -0.000150729 -0.000214838 13 1 0.000272145 -0.000143427 0.000210015 14 6 0.000273738 -0.000218642 0.000001967 15 1 0.000272721 0.000145265 0.000210830 16 1 -0.000228830 0.000149051 -0.000214142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275276 RMS 0.000134101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543211887 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 -1.515749 -0.735338 -0.223061 2 6 0 -0.837685 -1.506007 0.631112 3 1 0 -0.864498 -2.585391 0.600701 4 6 0 -1.517736 0.732972 -0.222316 5 6 0 -0.839589 1.504612 0.630914 6 1 0 -0.207532 -1.117843 1.419626 7 1 0 -0.869335 2.583949 0.601612 8 1 0 -0.206384 1.117355 1.417433 9 1 0 -2.141564 1.183226 -1.000791 10 1 0 -2.136473 -1.186489 -1.003495 11 6 0 2.247538 0.665488 -0.423014 12 1 0 3.020194 1.264653 0.038118 13 1 0 1.467815 1.258099 -0.884946 14 6 0 2.248638 -0.661893 -0.422474 15 1 0 1.469883 -1.256169 -0.883900 16 1 0 3.022285 -1.259402 0.039145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335408 0.000000 3 H 2.127300 1.080145 0.000000 4 C 1.468312 2.490750 3.480748 0.000000 5 C 2.490751 3.010619 4.090190 1.335407 0.000000 6 H 2.134517 1.081442 1.804422 2.799665 2.810486 7 H 3.480748 4.090185 5.169342 2.127299 1.080145 8 H 2.799666 2.810492 3.848440 2.134519 1.081447 9 H 2.162729 3.405170 4.289306 1.094492 2.112081 10 H 1.094492 2.112081 2.479575 2.162731 3.405176 11 C 4.020526 3.917291 4.615297 3.771223 3.368271 12 H 4.964168 4.786589 5.498197 4.576388 3.912405 13 H 3.648773 3.905643 4.734897 3.102959 2.771771 14 C 3.770381 3.368673 3.799782 4.021354 3.916697 15 H 3.101931 2.771742 3.069236 3.649691 3.905155 16 H 4.575714 3.912877 4.144958 4.964847 4.785816 6 7 8 9 10 6 H 0.000000 7 H 3.848428 0.000000 8 H 2.235200 1.804429 0.000000 9 H 3.859251 2.479574 3.097913 0.000000 10 H 3.097910 4.289314 3.859253 2.369722 0.000000 11 C 3.550065 3.800690 3.100510 4.457140 4.794406 12 H 4.243003 4.145661 3.512124 5.265901 5.803816 13 H 3.709844 3.070831 2.850211 3.612014 4.356714 14 C 3.103867 4.615842 3.546564 4.797165 4.454435 15 H 2.852909 4.735525 3.706700 4.359687 3.609012 16 H 3.515321 5.498402 4.239453 5.806311 5.263574 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806093 0.000000 14 C 1.327381 2.125800 2.123661 0.000000 15 H 2.123659 3.099698 2.514270 1.082837 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096282 2.0184452 1.5149067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108356997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632478887E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000183030 -0.000000295 0.000034008 2 6 -0.000106415 -0.000000163 -0.000027297 3 1 -0.000008911 -0.000000038 -0.000002370 4 6 -0.000186929 0.000000012 0.000037450 5 6 -0.000104166 -0.000000219 -0.000028781 6 1 -0.000003760 -0.000000148 -0.000006431 7 1 -0.000009208 0.000000004 -0.000002063 8 1 -0.000002609 0.000000111 -0.000007378 9 1 -0.000022152 -0.000000014 0.000008382 10 1 -0.000020879 -0.000000009 0.000007284 11 6 0.000277720 0.000001466 -0.000005856 12 1 0.000047717 -0.000000893 -0.000045741 13 1 -0.000000750 -0.000000922 0.000044183 14 6 0.000276731 -0.000000820 -0.000004336 15 1 -0.000000918 0.000000985 0.000044441 16 1 0.000047557 0.000000940 -0.000045497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277720 RMS 0.000073949 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 = 0.0005138010 Magnitude of analytic gradient = 0.0005123360 Magnitude of difference = 0.0000065009 Angle between gradients (degrees)= 0.7073 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847894619 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97123 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527465 -0.735353 -0.220858 2 6 0 -0.844737 -1.506014 0.629603 3 1 0 -0.871491 -2.585414 0.599106 4 6 0 -1.529764 0.732968 -0.219840 5 6 0 -0.846459 1.504591 0.629287 6 1 0 -0.210828 -1.117931 1.415164 7 1 0 -0.876608 2.583942 0.600306 8 1 0 -0.208574 1.117404 1.412085 9 1 0 -2.158463 1.183232 -0.994422 10 1 0 -2.152153 -1.186505 -0.998156 11 6 0 2.265571 0.665506 -0.423684 12 1 0 3.055542 1.264680 0.008598 13 1 0 1.468754 1.258067 -0.857092 14 6 0 2.266590 -0.661865 -0.423021 15 1 0 1.470661 -1.256085 -0.855802 16 1 0 3.057478 -1.259386 0.009859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335410 0.000000 3 H 2.127291 1.080162 0.000000 4 C 1.468323 2.490755 3.480755 0.000000 5 C 2.490756 3.010606 4.090193 1.335412 0.000000 6 H 2.134588 1.081460 1.804420 2.799761 2.810560 7 H 3.480754 4.090186 5.169359 2.127289 1.080161 8 H 2.799765 2.810571 3.848539 2.134599 1.081472 9 H 2.162760 3.405199 4.289327 1.094522 2.112122 10 H 1.094516 2.112113 2.479574 2.162757 3.405202 11 C 4.048539 3.936868 4.632034 3.801404 3.390802 12 H 5.005670 4.824372 5.531139 4.621680 3.958335 13 H 3.654565 3.899057 4.729652 3.110133 2.762300 14 C 3.800147 3.391306 3.819991 4.049586 3.935982 15 H 3.108549 2.762238 3.060972 3.655589 3.898187 16 H 4.620557 3.958812 4.188360 5.006499 4.823275 6 7 8 9 10 6 H 0.000000 7 H 3.848522 0.000000 8 H 2.235338 1.804435 0.000000 9 H 3.859371 2.479577 3.098012 0.000000 10 H 3.097993 4.289332 3.859373 2.369748 0.000000 11 C 3.562944 3.821288 3.113785 4.490642 4.824546 12 H 4.280705 4.189555 3.556109 5.310229 5.843111 13 H 3.691817 3.063115 2.825310 3.630587 4.371132 14 C 3.118417 4.632727 3.558068 4.828248 4.486793 15 H 2.829096 4.730300 3.687356 4.374932 3.626277 16 H 3.560438 5.531440 4.275800 5.846453 5.306756 11 12 13 14 15 11 C 0.000000 12 H 1.081633 0.000000 13 H 1.083461 1.807584 0.000000 14 C 1.327372 2.126104 2.123935 0.000000 15 H 2.123940 3.100531 2.514154 1.083466 0.000000 16 H 2.126097 2.524067 3.100519 1.081629 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182219 1.9907143 1.4980940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321068943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000401 0.000000 -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) = 0.714181326028E-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=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154194 -0.000007110 0.000034591 2 6 -0.000106168 0.000008466 -0.000027228 3 1 -0.000008302 0.000000566 -0.000002123 4 6 -0.000158351 0.000009490 0.000040762 5 6 -0.000103989 -0.000011168 -0.000030419 6 1 -0.000008527 -0.000000741 -0.000008913 7 1 -0.000008517 -0.000000773 -0.000001483 8 1 -0.000008890 0.000001420 -0.000012522 9 1 -0.000013396 -0.000002047 0.000014388 10 1 -0.000013573 0.000001027 0.000010530 11 6 0.000253513 0.000197847 -0.000005548 12 1 -0.000215456 -0.000136165 -0.000182960 13 1 0.000254139 -0.000128983 0.000177874 14 6 0.000250881 -0.000197173 -0.000004156 15 1 0.000255262 0.000131467 0.000179092 16 1 -0.000214433 0.000133877 -0.000181886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255262 RMS 0.000121201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579906970 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 -1.527106 -0.735353 -0.221022 2 6 0 -0.844661 -1.506019 0.629646 3 1 0 -0.871397 -2.585419 0.599124 4 6 0 -1.529394 0.732968 -0.220012 5 6 0 -0.846390 1.504595 0.629334 6 1 0 -0.211047 -1.117941 1.415437 7 1 0 -0.876504 2.583947 0.600317 8 1 0 -0.208835 1.117413 1.412384 9 1 0 -2.157794 1.183232 -0.994816 10 1 0 -2.151529 -1.186504 -0.998521 11 6 0 2.265158 0.665506 -0.423570 12 1 0 3.055737 1.264666 0.006144 13 1 0 1.467752 1.258070 -0.854457 14 6 0 2.266178 -0.661866 -0.422907 15 1 0 1.469661 -1.256080 -0.853166 16 1 0 3.057675 -1.259382 0.007405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335400 0.000000 3 H 2.127284 1.080163 0.000000 4 C 1.468324 2.490751 3.480752 0.000000 5 C 2.490752 3.010614 4.090202 1.335399 0.000000 6 H 2.134568 1.081452 1.804417 2.799749 2.810571 7 H 3.480752 4.090195 5.169369 2.127282 1.080162 8 H 2.799750 2.810578 3.848551 2.134570 1.081459 9 H 2.162751 3.405182 4.289311 1.094507 2.112088 10 H 1.094507 2.112089 2.479550 2.162753 3.405189 11 C 4.047802 3.936465 4.631673 3.800607 3.390341 12 H 5.005410 4.824785 5.531470 4.621393 3.958854 13 H 3.652965 3.897435 4.728310 3.108237 2.760012 14 C 3.799363 3.390837 3.819552 4.048838 3.935586 15 H 3.106666 2.759943 3.058895 3.653974 3.896566 16 H 4.620281 3.959323 4.188808 5.006234 4.823700 6 7 8 9 10 6 H 0.000000 7 H 3.848536 0.000000 8 H 2.235357 1.804427 0.000000 9 H 3.859344 2.479548 3.097965 0.000000 10 H 3.097960 4.289321 3.859347 2.369747 0.000000 11 C 3.562895 3.820838 3.113775 4.489640 4.823654 12 H 4.281916 4.189996 3.557616 5.309375 5.842363 13 H 3.690015 3.061022 2.822995 3.629034 4.369884 14 C 3.118357 4.632357 3.558064 4.827317 4.485834 15 H 2.826733 4.728944 3.685585 4.373641 3.624773 16 H 3.561896 5.531770 4.277056 5.845676 5.305940 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806204 0.000000 14 C 1.327372 2.125797 2.123646 0.000000 15 H 2.123644 3.099712 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099713 1.081046 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183516 1.9914123 1.4984690 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420771352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173031113E-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 -0.000160088 -0.000000247 0.000027850 2 6 -0.000105148 -0.000000172 -0.000016598 3 1 -0.000008637 -0.000000034 -0.000001616 4 6 -0.000165350 -0.000000008 0.000032528 5 6 -0.000102066 -0.000000338 -0.000018562 6 1 -0.000005378 -0.000000137 -0.000004170 7 1 -0.000009034 -0.000000009 -0.000001196 8 1 -0.000003818 0.000000076 -0.000005445 9 1 -0.000018918 -0.000000001 0.000006868 10 1 -0.000017201 -0.000000008 0.000005381 11 6 0.000255578 0.000001428 -0.000011542 12 1 0.000040662 -0.000000820 -0.000040415 13 1 0.000002558 -0.000000789 0.000037941 14 6 0.000254106 -0.000000680 -0.000009290 15 1 0.000002309 0.000000893 0.000038321 16 1 0.000040424 0.000000845 -0.000040053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255578 RMS 0.000067305 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 = 0.0004673329 Magnitude of analytic gradient = 0.0004663007 Magnitude of difference = 0.0000055953 Angle between gradients (degrees)= 0.6750 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860183560 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23233 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538469 -0.735368 -0.219047 2 6 0 -0.852379 -1.506029 0.628685 3 1 0 -0.878877 -2.585445 0.597920 4 6 0 -1.541240 0.732964 -0.217611 5 6 0 -0.853820 1.504561 0.628194 6 1 0 -0.216096 -1.118038 1.412368 7 1 0 -0.884413 2.583926 0.599568 8 1 0 -0.212162 1.117442 1.407939 9 1 0 -2.173935 1.183246 -0.988937 10 1 0 -2.165780 -1.186517 -0.994244 11 6 0 2.283583 0.665534 -0.424658 12 1 0 3.089718 1.264682 -0.023371 13 1 0 1.470863 1.258074 -0.827488 14 6 0 2.284466 -0.661831 -0.423789 15 1 0 1.472502 -1.255985 -0.825790 16 1 0 3.091396 -1.259368 -0.021720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335398 0.000000 3 H 2.127270 1.080179 0.000000 4 C 1.468335 2.490750 3.480754 0.000000 5 C 2.490752 3.010591 4.090195 1.335400 0.000000 6 H 2.134625 1.081459 1.804408 2.799829 2.810631 7 H 3.480752 4.090185 5.169374 2.127267 1.080178 8 H 2.799836 2.810644 3.848637 2.134639 1.081475 9 H 2.162782 3.405204 4.289326 1.094532 2.112122 10 H 1.094525 2.112110 2.479537 2.162779 3.405208 11 C 4.075891 3.957206 4.649267 3.831017 3.414054 12 H 5.045651 4.862319 5.564101 4.665428 4.004194 13 H 3.660613 3.893348 4.725008 3.117764 2.753891 14 C 3.829119 3.414699 3.840692 4.077252 3.955851 15 H 3.115305 2.753741 3.053424 3.661754 3.891845 16 H 4.663599 4.004650 4.231489 5.046689 4.860702 6 7 8 9 10 6 H 0.000000 7 H 3.848614 0.000000 8 H 2.235488 1.804428 0.000000 9 H 3.859444 2.479540 3.098047 0.000000 10 H 3.098022 4.289333 3.859447 2.369783 0.000000 11 C 3.578294 3.842586 3.129118 4.522821 4.852973 12 H 4.320544 4.233459 3.601769 5.352101 5.879730 13 H 3.675417 3.056419 2.801693 3.649139 4.385088 14 C 3.135666 4.650160 3.571301 4.858090 4.517233 15 H 2.807088 4.725634 3.668896 4.390099 3.642842 16 H 3.607780 5.564528 4.313542 5.884350 5.346869 11 12 13 14 15 11 C 0.000000 12 H 1.081602 0.000000 13 H 1.083462 1.807578 0.000000 14 C 1.327365 2.126080 2.123901 0.000000 15 H 2.123910 3.100488 2.514060 1.083470 0.000000 16 H 2.126069 2.524052 3.100469 1.081595 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259156 1.9635724 1.4816785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9577670548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000002 -0.000199 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771546834E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133070 -0.000003877 0.000025351 2 6 -0.000100342 0.000004841 -0.000015481 3 1 -0.000007782 0.000000381 -0.000001565 4 6 -0.000139052 0.000006989 0.000033897 5 6 -0.000097122 -0.000008351 -0.000019840 6 1 -0.000007991 -0.000000314 -0.000004853 7 1 -0.000008105 -0.000000628 -0.000000694 8 1 -0.000008200 0.000001138 -0.000009578 9 1 -0.000011756 -0.000001716 0.000011537 10 1 -0.000011742 0.000000444 0.000006431 11 6 0.000229027 0.000183425 -0.000009919 12 1 -0.000208234 -0.000126605 -0.000158975 13 1 0.000242025 -0.000118970 0.000153530 14 6 0.000224643 -0.000182593 -0.000007871 15 1 0.000244055 0.000122578 0.000155360 16 1 -0.000206352 0.000123259 -0.000157329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244055 RMS 0.000111078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575194306 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 -1.538138 -0.735368 -0.219201 2 6 0 -0.852298 -1.506034 0.628719 3 1 0 -0.878785 -2.585450 0.597933 4 6 0 -1.540892 0.732964 -0.217776 5 6 0 -0.853751 1.504566 0.628236 6 1 0 -0.216272 -1.118049 1.412609 7 1 0 -0.884306 2.583932 0.599570 8 1 0 -0.212403 1.117453 1.408224 9 1 0 -2.173306 1.183245 -0.989317 10 1 0 -2.165219 -1.186515 -0.994578 11 6 0 2.283192 0.665534 -0.424545 12 1 0 3.089861 1.264667 -0.025787 13 1 0 1.469953 1.258080 -0.824891 14 6 0 2.284075 -0.661831 -0.423676 15 1 0 1.471594 -1.255978 -0.823191 16 1 0 3.091541 -1.259368 -0.024136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 H 2.127265 1.080179 0.000000 4 C 1.468335 2.490749 3.480753 0.000000 5 C 2.490751 3.010601 4.090205 1.335391 0.000000 6 H 2.134614 1.081455 1.804407 2.799826 2.810646 7 H 3.480752 4.090196 5.169385 2.127262 1.080179 8 H 2.799827 2.810654 3.848652 2.134617 1.081464 9 H 2.162775 3.405191 4.289314 1.094521 2.112096 10 H 1.094520 2.112096 2.479521 2.162778 3.405201 11 C 4.075200 3.956813 4.648920 3.830263 3.413610 12 H 5.045387 4.862693 5.564403 4.665130 4.004669 13 H 3.659140 3.891807 4.723741 3.116011 2.751714 14 C 3.828385 3.414243 3.840271 4.076545 3.955471 15 H 3.113572 2.751554 3.051454 3.660258 3.890305 16 H 4.663320 4.005113 4.231897 5.046416 4.861096 6 7 8 9 10 6 H 0.000000 7 H 3.848632 0.000000 8 H 2.235510 1.804421 0.000000 9 H 3.859428 2.479517 3.098011 0.000000 10 H 3.098005 4.289327 3.859432 2.369780 0.000000 11 C 3.578215 3.842148 3.129100 4.521876 4.852152 12 H 4.321671 4.233856 3.603195 5.351257 5.879007 13 H 3.673656 3.054424 2.799446 3.647735 4.383984 14 C 3.135572 4.649801 3.571290 4.857212 4.516353 15 H 2.804767 4.724344 3.667184 4.388930 3.641512 16 H 3.609132 5.564829 4.314740 5.883583 5.346082 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806298 0.000000 14 C 1.327366 2.125794 2.123636 0.000000 15 H 2.123633 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099726 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260363 1.9642208 1.4820284 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9670721913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\Transition state IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764310457E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136739 -0.000000212 0.000021311 2 6 -0.000101237 -0.000000253 -0.000007768 3 1 -0.000008113 -0.000000037 -0.000001048 4 6 -0.000144131 -0.000000025 0.000027921 5 6 -0.000096815 -0.000000459 -0.000010513 6 1 -0.000006642 -0.000000138 -0.000002148 7 1 -0.000008661 -0.000000024 -0.000000451 8 1 -0.000004435 0.000000045 -0.000003945 9 1 -0.000016042 0.000000008 0.000005624 10 1 -0.000013620 -0.000000001 0.000003526 11 6 0.000230658 0.000001496 -0.000015361 12 1 0.000034451 -0.000000801 -0.000035936 13 1 0.000004586 -0.000000702 0.000032812 14 6 0.000228434 -0.000000560 -0.000012006 15 1 0.000004216 0.000000873 0.000033376 16 1 0.000034092 0.000000792 -0.000035395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230658 RMS 0.000060226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004180499 Magnitude of analytic gradient = 0.0004172584 Magnitude of difference = 0.0000051448 Angle between gradients (degrees)= 0.6974 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867456523 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49347 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49347 2 -0.04144 -11.23233 3 -0.04140 -10.97123 4 -0.04135 -10.71020 5 -0.04129 -10.44920 6 -0.04123 -10.18820 7 -0.04116 -9.92713 8 -0.04109 -9.66599 9 -0.04102 -9.40478 10 -0.04094 -9.14355 11 -0.04086 -8.88235 12 -0.04078 -8.62120 13 -0.04069 -8.36009 14 -0.04060 -8.09899 15 -0.04049 -7.83787 16 -0.04037 -7.57671 17 -0.04024 -7.31551 18 -0.04008 -7.05428 19 -0.03989 -6.79303 20 -0.03967 -6.53176 21 -0.03941 -6.27047 22 -0.03910 -6.00919 23 -0.03874 -5.74790 24 -0.03832 -5.48660 25 -0.03782 -5.22531 26 -0.03725 -4.96402 27 -0.03657 -4.70274 28 -0.03578 -4.44145 29 -0.03487 -4.18015 30 -0.03382 -3.91886 31 -0.03261 -3.65756 32 -0.03123 -3.39626 33 -0.02966 -3.13495 34 -0.02788 -2.87364 35 -0.02590 -2.61234 36 -0.02369 -2.35103 37 -0.02125 -2.08973 38 -0.01858 -1.82844 39 -0.01570 -1.56717 40 -0.01264 -1.30591 41 -0.00946 -1.04468 42 -0.00628 -0.78348 43 -0.00332 -0.52230 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52255 48 -0.01248 0.78381 49 -0.02125 1.04507 50 -0.03113 1.30633 51 -0.04157 1.56759 52 -0.05221 1.82886 53 -0.06273 2.09013 54 -0.07289 2.35141 55 -0.08243 2.61269 56 -0.09108 2.87398 57 -0.09858 3.13525 58 -0.10460 3.39647 59 -0.10886 3.65740 60 -0.11120 3.91532 61 -0.11226 4.16567 62 -0.11300 4.42629 63 -0.11358 4.68756 64 -0.11401 4.94887 65 -0.11432 5.21019 66 -0.11452 5.47152 67 -0.11462 5.73287 -------------------------------------------------------------------------- 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 -1.538138 -0.735368 -0.219201 2 6 0 -0.852298 -1.506034 0.628719 3 1 0 -0.878785 -2.585450 0.597933 4 6 0 -1.540892 0.732964 -0.217776 5 6 0 -0.853751 1.504566 0.628236 6 1 0 -0.216272 -1.118049 1.412609 7 1 0 -0.884306 2.583932 0.599570 8 1 0 -0.212403 1.117453 1.408224 9 1 0 -2.173306 1.183245 -0.989317 10 1 0 -2.165219 -1.186515 -0.994578 11 6 0 2.283192 0.665534 -0.424545 12 1 0 3.089861 1.264667 -0.025787 13 1 0 1.469953 1.258080 -0.824891 14 6 0 2.284075 -0.661831 -0.423676 15 1 0 1.471594 -1.255978 -0.823191 16 1 0 3.091541 -1.259368 -0.024136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 H 2.127265 1.080179 0.000000 4 C 1.468335 2.490749 3.480753 0.000000 5 C 2.490751 3.010601 4.090205 1.335391 0.000000 6 H 2.134614 1.081455 1.804407 2.799826 2.810646 7 H 3.480752 4.090196 5.169385 2.127262 1.080179 8 H 2.799827 2.810654 3.848652 2.134617 1.081464 9 H 2.162775 3.405191 4.289314 1.094521 2.112096 10 H 1.094520 2.112096 2.479521 2.162778 3.405201 11 C 4.075200 3.956813 4.648920 3.830263 3.413610 12 H 5.045387 4.862693 5.564403 4.665130 4.004669 13 H 3.659140 3.891807 4.723741 3.116011 2.751714 14 C 3.828385 3.414243 3.840271 4.076545 3.955471 15 H 3.113572 2.751554 3.051454 3.660258 3.890305 16 H 4.663320 4.005113 4.231897 5.046416 4.861096 6 7 8 9 10 6 H 0.000000 7 H 3.848632 0.000000 8 H 2.235510 1.804421 0.000000 9 H 3.859428 2.479517 3.098011 0.000000 10 H 3.098005 4.289327 3.859432 2.369780 0.000000 11 C 3.578215 3.842148 3.129100 4.521876 4.852152 12 H 4.321671 4.233856 3.603195 5.351257 5.879007 13 H 3.673656 3.054424 2.799446 3.647735 4.383984 14 C 3.135572 4.649801 3.571290 4.857212 4.516353 15 H 2.804767 4.724344 3.667184 4.388930 3.641512 16 H 3.609132 5.564829 4.314740 5.883583 5.346082 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806298 0.000000 14 C 1.327366 2.125794 2.123636 0.000000 15 H 2.123633 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099726 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260363 1.9642208 1.4820284 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114545 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324436 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852577 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114548 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324456 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845168 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852575 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862932 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862933 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288606 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859950 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851811 0.000000 0.000000 0.000000 14 C 0.000000 4.288554 0.000000 0.000000 15 H 0.000000 0.000000 0.851816 0.000000 16 H 0.000000 0.000000 0.000000 0.859954 Mulliken charges: 1 1 C -0.114545 2 C -0.324436 3 H 0.147423 4 C -0.114548 5 C -0.324456 6 H 0.154832 7 H 0.147425 8 H 0.154862 9 H 0.137068 10 H 0.137067 11 C -0.288606 12 H 0.140050 13 H 0.148189 14 C -0.288554 15 H 0.148184 16 H 0.140046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022181 4 C 0.022520 5 C -0.022169 11 C -0.000368 14 C -0.000325 APT charges: 1 1 C -0.114545 2 C -0.324436 3 H 0.147423 4 C -0.114548 5 C -0.324456 6 H 0.154832 7 H 0.147425 8 H 0.154862 9 H 0.137068 10 H 0.137067 11 C -0.288606 12 H 0.140050 13 H 0.148189 14 C -0.288554 15 H 0.148184 16 H 0.140046 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022181 4 C 0.022520 5 C -0.022169 11 C -0.000368 14 C -0.000325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0868 Y= -0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329670721913D+02 E-N=-2.239822365344D+02 KE=-2.079569271953D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.017 52.733 15.583 -0.003 24.006 This type of calculation cannot be archived. 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 11:17:07 2018.