Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6756. 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 21-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(6,8)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=6,102=8/1,23; 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=300,44=3,71=1,101=6,102=8/23(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=300,44=3,71=1,101=6,102=8/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.86687 -1.00619 0. H 0.75564 -2.07687 -0.10869 H 0.54995 -0.63671 0.97028 C 1.7459 -0.29951 -0.79473 H 2.33341 -0.81549 -1.55366 C 1.74252 1.11158 -0.79491 H 2.32739 1.63018 -1.55409 C 0.86023 1.81432 -0.00017 H 0.74418 2.88448 -0.10906 H 0.54568 1.44369 0.97047 C -0.97097 -0.29068 -0.76415 H -0.80568 -0.84213 -1.68184 H -1.49707 -0.84846 0.00039 C -0.97416 1.09108 -0.76349 H -1.50299 1.64552 0.00163 H -0.81197 1.64414 -1.68079 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 = 300 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866873 -1.006192 0.000000 2 1 0 0.755644 -2.076866 -0.108694 3 1 0 0.549946 -0.636710 0.970278 4 6 0 1.745902 -0.299509 -0.794734 5 1 0 2.333413 -0.815495 -1.553664 6 6 0 1.742524 1.111584 -0.794909 7 1 0 2.327388 1.630181 -1.554094 8 6 0 0.860233 1.814316 -0.000169 9 1 0 0.744175 2.884478 -0.109062 10 1 0 0.545680 1.443687 0.970471 11 6 0 -0.970975 -0.290683 -0.764151 12 1 0 -0.805679 -0.842128 -1.681843 13 1 0 -1.497073 -0.848457 0.000387 14 6 0 -0.974160 1.091082 -0.763485 15 1 0 -1.502993 1.645522 0.001632 16 1 0 -0.811967 1.644140 -1.680789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081910 0.000000 3 H 1.085541 1.811227 0.000000 4 C 1.379745 2.147152 2.158537 0.000000 5 H 2.144989 2.483616 3.095642 1.089672 0.000000 6 C 2.425617 3.407497 2.755841 1.411097 2.153716 7 H 3.390984 4.278055 3.830215 2.153708 2.445683 8 C 2.820516 3.894100 2.654350 2.425696 3.391093 9 H 3.894132 4.961357 3.688016 3.407547 4.278125 10 H 2.654597 3.688221 2.080401 2.755942 3.830294 11 C 2.115080 2.569297 2.332634 2.717063 3.437694 12 H 2.377592 2.537145 2.985576 2.755352 3.141821 13 H 2.369203 2.568194 2.275041 3.383851 4.133858 14 C 2.893246 3.668360 2.883418 3.055071 3.898648 15 H 3.556382 4.355432 3.218915 3.869453 4.815969 16 H 3.559187 4.332987 3.753031 3.332500 3.994919 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.379812 2.145025 0.000000 9 H 2.147147 2.483534 1.081931 0.000000 10 H 2.158540 3.095592 1.085565 1.811262 0.000000 11 C 3.054566 3.897811 2.892752 3.667769 2.883955 12 H 3.331213 3.993087 3.558087 4.331660 3.753117 13 H 3.869011 4.815242 3.556298 4.355454 3.219911 14 C 2.716943 3.437428 2.114407 2.568504 2.332562 15 H 3.384220 4.134288 2.369247 2.568468 2.275181 16 H 2.755689 3.141941 2.376909 2.535812 2.985392 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.082779 1.818781 0.000000 14 C 1.381769 2.146874 2.149128 0.000000 15 H 2.149036 3.083624 2.493986 1.082807 0.000000 16 H 2.146870 2.486276 3.083628 1.083340 1.818807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992193 3.8660785 2.4555862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468466910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860208333 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268534 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865330 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153812 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153985 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268374 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280332 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862545 0.000000 0.000000 0.000000 14 C 0.000000 4.280337 0.000000 0.000000 15 H 0.000000 0.000000 0.862553 0.000000 16 H 0.000000 0.000000 0.000000 0.856134 Mulliken charges: 1 1 C -0.268534 2 H 0.134670 3 H 0.149218 4 C -0.153812 5 H 0.137499 6 C -0.153985 7 H 0.137508 8 C -0.268374 9 H 0.134654 10 H 0.149200 11 C -0.280332 12 H 0.143857 13 H 0.137455 14 C -0.280337 15 H 0.137447 16 H 0.143866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015354 4 C -0.016313 6 C -0.016477 8 C 0.015480 11 C 0.000981 14 C 0.000976 APT charges: 1 1 C -0.268534 2 H 0.134670 3 H 0.149218 4 C -0.153812 5 H 0.137499 6 C -0.153985 7 H 0.137508 8 C -0.268374 9 H 0.134654 10 H 0.149200 11 C -0.280332 12 H 0.143857 13 H 0.137455 14 C -0.280337 15 H 0.137447 16 H 0.143866 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015354 4 C -0.016313 6 C -0.016477 8 C 0.015480 11 C 0.000981 14 C 0.000976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0008 Z= 0.1477 Tot= 0.5518 N-N= 1.440468466910D+02 E-N=-2.461436304130D+02 KE=-2.102705272138D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.017 60.150 -7.645 -0.018 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 0.000003454 0.000004702 -0.000004398 2 1 0.000001380 0.000000139 -0.000003826 3 1 0.000013454 -0.000002687 0.000013179 4 6 -0.000016531 -0.000017758 0.000000952 5 1 0.000002130 -0.000001170 0.000001898 6 6 -0.000028202 0.000039015 0.000019072 7 1 0.000004072 0.000001989 0.000003666 8 6 0.000040463 -0.000012998 -0.000010152 9 1 -0.000000871 -0.000002691 -0.000000349 10 1 0.000004779 0.000000626 0.000001763 11 6 0.000003437 0.000024587 -0.000001815 12 1 -0.000003511 -0.000003806 -0.000001343 13 1 -0.000010170 0.000003384 -0.000001506 14 6 -0.000009744 -0.000034106 -0.000013572 15 1 0.000001528 0.000001329 -0.000003186 16 1 -0.000005667 -0.000000557 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040463 RMS 0.000012865 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: 6 8 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 0.339068 -1.404729 0.509511 2 1 0 0.239909 -2.477046 0.401888 3 1 0 0.052753 -1.043929 1.493323 4 6 0 1.236999 -0.697021 -0.282944 5 1 0 1.828129 -1.221491 -1.032950 6 6 0 1.233649 0.702385 -0.283118 7 1 0 1.822105 1.229488 -1.033369 8 6 0 0.332434 1.406054 0.509343 9 1 0 0.228473 2.477921 0.401532 10 1 0 0.048477 1.044259 1.493504 11 6 0 -1.465311 -0.701307 -0.243621 12 1 0 -1.326225 -1.242854 -1.172052 13 1 0 -2.017850 -1.249167 0.510070 14 6 0 -1.468514 0.695060 -0.242954 15 1 0 -2.023735 1.239472 0.511314 16 1 0 -1.332527 1.238091 -1.171011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082257 0.000000 3 H 1.086296 1.811100 0.000000 4 C 1.391085 2.152132 2.162848 0.000000 5 H 2.151758 2.481455 3.092821 1.089500 0.000000 6 C 2.422492 3.400814 2.756787 1.399410 2.148710 7 H 3.393962 4.278049 3.831867 2.148703 2.450987 8 C 2.810791 3.885688 2.654968 2.422577 3.394077 9 H 3.885726 4.954981 3.691384 3.400866 4.278117 10 H 2.655227 3.691593 2.088192 2.756884 3.831939 11 C 2.077930 2.545134 2.332142 2.702600 3.426423 12 H 2.372142 2.540333 3.007553 2.767411 3.157491 13 H 2.362046 2.572327 2.301371 3.395259 4.144059 14 C 2.871005 3.660163 2.890155 3.042909 3.894241 15 H 3.546074 4.352995 3.238837 3.874692 4.824722 16 H 3.550053 4.329989 3.771643 3.337032 4.007286 6 7 8 9 10 6 C 0.000000 7 H 1.089492 0.000000 8 C 1.391162 2.151802 0.000000 9 H 2.152127 2.481368 1.082280 0.000000 10 H 2.162845 3.092758 1.086325 1.811130 0.000000 11 C 3.042416 3.893427 2.870508 3.659593 2.890702 12 H 3.335733 4.005458 3.548937 4.328674 3.771721 13 H 3.874268 4.824022 3.545989 4.353037 3.239854 14 C 2.702472 3.426156 2.077228 2.544351 2.332057 15 H 3.395605 4.144470 2.362052 2.572596 2.301493 16 H 2.767777 3.157645 2.371475 2.539053 3.007388 11 12 13 14 15 11 C 0.000000 12 H 1.083790 0.000000 13 H 1.083282 1.818769 0.000000 14 C 1.396371 2.153830 2.156115 0.000000 15 H 2.156012 3.079316 2.488646 1.083316 0.000000 16 H 2.153821 2.480953 3.079310 1.083819 1.818787 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150215 3.9045389 2.4736056 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643227646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.965143 -0.762240 0.971465 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) = 0.111552927527 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015811567 0.003637197 -0.003220040 2 1 -0.000256691 0.000204062 -0.000177607 3 1 0.001163624 -0.000423279 0.000492350 4 6 0.002106017 0.005682398 -0.002609467 5 1 0.000443585 -0.000181204 0.000569405 6 6 0.002120546 -0.005650958 -0.002590560 7 1 0.000445524 0.000184496 0.000571946 8 6 -0.015769287 -0.003718291 -0.003224615 9 1 -0.000256618 -0.000207473 -0.000173294 10 1 0.001153314 0.000427181 0.000479623 11 6 0.014015397 -0.008101911 0.005654940 12 1 -0.000861202 0.000314488 -0.000224211 13 1 -0.000810091 0.000325458 -0.000484270 14 6 0.013976326 0.008155387 0.005645344 15 1 -0.000795155 -0.000323678 -0.000485869 16 1 -0.000863722 -0.000323873 -0.000223674 ------------------------------------------------------------------- Cartesian Forces: Max 0.015811567 RMS 0.005061318 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 = 0.028366287 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321771 -1.400748 0.505714 2 1 0 0.236984 -2.474795 0.399678 3 1 0 0.067691 -1.049011 1.502012 4 6 0 1.239249 -0.690848 -0.285748 5 1 0 1.834524 -1.224260 -1.025600 6 6 0 1.235931 0.696240 -0.285911 7 1 0 1.828531 1.232308 -1.025981 8 6 0 0.315178 1.401995 0.505550 9 1 0 0.225574 2.475659 0.399379 10 1 0 0.063291 1.049365 1.502107 11 6 0 -1.449860 -0.709937 -0.237350 12 1 0 -1.337662 -1.239603 -1.176491 13 1 0 -2.029831 -1.245818 0.504647 14 6 0 -1.453105 0.703742 -0.236701 15 1 0 -2.035575 1.236130 0.505890 16 1 0 -1.343988 1.234732 -1.175487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082595 0.000000 3 H 1.086684 1.810155 0.000000 4 C 1.404328 2.157964 2.167236 0.000000 5 H 2.159744 2.479393 3.088888 1.089156 0.000000 6 C 2.420685 3.394612 2.758143 1.387092 2.143308 7 H 3.398441 4.278802 3.833500 2.143299 2.456575 8 C 2.802750 3.879024 2.657370 2.420755 3.398535 9 H 3.879058 4.950468 3.696488 3.394658 4.278864 10 H 2.657567 3.696651 2.098381 2.758196 3.833528 11 C 2.041578 2.523089 2.333091 2.689612 3.416583 12 H 2.368439 2.547454 3.030795 2.781191 3.175810 13 H 2.356700 2.580669 2.330894 3.408753 4.156363 14 C 2.851358 3.655746 2.899670 3.032500 3.892050 15 H 3.536977 4.352789 3.261573 3.881289 4.834940 16 H 3.542166 4.329112 3.791743 3.342544 4.021447 6 7 8 9 10 6 C 0.000000 7 H 1.089150 0.000000 8 C 1.404381 2.159773 0.000000 9 H 2.157956 2.479323 1.082615 0.000000 10 H 2.167208 3.088814 1.086702 1.810155 0.000000 11 C 3.032023 3.891286 2.850880 3.655205 2.900083 12 H 3.341257 4.019674 3.541070 4.327845 3.791693 13 H 3.880949 4.834345 3.536945 4.352852 3.262506 14 C 2.689497 3.416355 2.040911 2.522351 2.332888 15 H 3.408985 4.156677 2.356597 2.580809 2.330787 16 H 2.781600 3.176041 2.367845 2.546297 3.030561 11 12 13 14 15 11 C 0.000000 12 H 1.084030 0.000000 13 H 1.083557 1.818066 0.000000 14 C 1.413683 2.161740 2.164023 0.000000 15 H 2.163942 3.073555 2.481955 1.083582 0.000000 16 H 2.161722 2.474343 3.073493 1.084055 1.818054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260225 3.9382811 2.4886510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2405146743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000202 -0.000001 0.000166 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107298859317 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032911532 0.007781756 -0.007422392 2 1 -0.000494451 0.000406448 -0.000362875 3 1 0.002359786 -0.000867217 0.001120227 4 6 0.004001732 0.010461377 -0.005168784 5 1 0.001041779 -0.000449445 0.001252991 6 6 0.004055370 -0.010432793 -0.005162151 7 1 0.001042998 0.000455918 0.001255781 8 6 -0.032876158 -0.007927396 -0.007416718 9 1 -0.000488991 -0.000407581 -0.000358930 10 1 0.002352015 0.000876160 0.001117613 11 6 0.029510369 -0.016196715 0.012082252 12 1 -0.001760617 0.000630490 -0.000540523 13 1 -0.001764254 0.000644338 -0.000961034 14 6 0.029448840 0.016316053 0.012067811 15 1 -0.001755059 -0.000648474 -0.000960155 16 1 -0.001761826 -0.000642917 -0.000543113 ------------------------------------------------------------------- Cartesian Forces: Max 0.032911532 RMS 0.010506227 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 = 0.000013462 at pt 17 Maximum DWI gradient std dev = 0.010492491 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 0.304386 -1.396691 0.501685 2 1 0 0.233931 -2.472454 0.397429 3 1 0 0.082227 -1.054306 1.509562 4 6 0 1.241334 -0.685484 -0.288477 5 1 0 1.841460 -1.227303 -1.017577 6 6 0 1.238043 0.690890 -0.288637 7 1 0 1.835471 1.235394 -1.017943 8 6 0 0.297811 1.397861 0.501524 9 1 0 0.222554 2.473311 0.397152 10 1 0 0.077785 1.054720 1.509637 11 6 0 -1.434243 -0.718425 -0.230918 12 1 0 -1.348539 -1.235790 -1.180289 13 1 0 -2.041258 -1.241955 0.498990 14 6 0 -1.437521 0.712295 -0.230275 15 1 0 -2.046947 1.232233 0.500235 16 1 0 -1.354873 1.230846 -1.179301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083098 0.000000 3 H 1.087381 1.808590 0.000000 4 C 1.417054 2.163005 2.170830 0.000000 5 H 2.167820 2.477255 3.084032 1.088717 0.000000 6 C 2.419570 3.389053 2.759554 1.376379 2.138909 7 H 3.403140 4.279761 3.834693 2.138900 2.462705 8 C 2.794560 3.872242 2.660026 2.419642 3.403235 9 H 3.872278 4.945779 3.701517 3.389099 4.279820 10 H 2.660212 3.701668 2.109031 2.759596 3.834708 11 C 2.004890 2.500848 2.332759 2.676399 3.407054 12 H 2.363703 2.553967 3.052102 2.793853 3.194157 13 H 2.350744 2.588615 2.359164 3.421283 4.168415 14 C 2.831577 3.651081 2.908185 3.022158 3.890192 15 H 3.527040 4.351745 3.283349 3.887480 4.844871 16 H 3.533102 4.327217 3.810139 3.347564 4.035492 6 7 8 9 10 6 C 0.000000 7 H 1.088711 0.000000 8 C 1.417110 2.167850 0.000000 9 H 2.162996 2.477183 1.083120 0.000000 10 H 2.170797 3.083953 1.087405 1.808586 0.000000 11 C 3.021691 3.889454 2.831105 3.650566 2.908574 12 H 3.346274 4.033737 3.532009 4.325979 3.810058 13 H 3.887167 4.844314 3.527022 4.351829 3.284276 14 C 2.676286 3.406836 2.004223 2.500139 2.332531 15 H 3.421481 4.168698 2.350601 2.588732 2.359002 16 H 2.794289 3.194425 2.363141 2.552881 3.051871 11 12 13 14 15 11 C 0.000000 12 H 1.084582 0.000000 13 H 1.084120 1.816556 0.000000 14 C 1.430724 2.169212 2.171501 0.000000 15 H 2.171419 3.066444 2.474195 1.084150 0.000000 16 H 2.169191 2.466645 3.066355 1.084609 1.816538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372652 3.9731233 2.5035447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3269000293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100379726707 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=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046287476 0.011318874 -0.011348513 2 1 -0.000737021 0.000571599 -0.000535249 3 1 0.003178285 -0.001228854 0.001423179 4 6 0.004942202 0.012425799 -0.006885711 5 1 0.001586021 -0.000710142 0.001896074 6 6 0.005004121 -0.012393359 -0.006879490 7 1 0.001586226 0.000719461 0.001898938 8 6 -0.046239843 -0.011522591 -0.011337495 9 1 -0.000729371 -0.000573530 -0.000530797 10 1 0.003169854 0.001242572 0.001418958 11 6 0.041993614 -0.021852564 0.017451454 12 1 -0.002316841 0.000956283 -0.000664260 13 1 -0.002376711 0.000974363 -0.001337910 14 6 0.041909279 0.022025601 0.017435564 15 1 -0.002364788 -0.000981594 -0.001337506 16 1 -0.002317552 -0.000971918 -0.000667235 ------------------------------------------------------------------- Cartesian Forces: Max 0.046287476 RMS 0.014730318 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006504410 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 = 0.78382 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286908 -1.392357 0.497204 2 1 0 0.230391 -2.469896 0.394913 3 1 0 0.096013 -1.059701 1.515846 4 6 0 1.243068 -0.681130 -0.291004 5 1 0 1.848847 -1.230679 -1.008799 6 6 0 1.239798 0.686547 -0.291162 7 1 0 1.842857 1.238813 -1.009154 8 6 0 0.280351 1.393451 0.497047 9 1 0 0.219048 2.470743 0.394655 10 1 0 0.091536 1.060175 1.515903 11 6 0 -1.418273 -0.726463 -0.224235 12 1 0 -1.358462 -1.231450 -1.183234 13 1 0 -2.051725 -1.237556 0.493259 14 6 0 -1.421582 0.720398 -0.223598 15 1 0 -2.057361 1.227802 0.494506 16 1 0 -1.364797 1.226439 -1.182259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083857 0.000000 3 H 1.088454 1.806432 0.000000 4 C 1.428761 2.166952 2.173420 0.000000 5 H 2.175739 2.474967 3.078228 1.088211 0.000000 6 C 2.418959 3.384188 2.760960 1.367681 2.135813 7 H 3.407807 4.280884 3.835395 2.135806 2.469499 8 C 2.785816 3.865019 2.662684 2.419036 3.407904 9 H 3.865057 4.940651 3.706243 3.384235 4.280941 10 H 2.662862 3.706386 2.119881 2.760993 3.835398 11 C 1.967620 2.478103 2.330663 2.662564 3.397624 12 H 2.357330 2.559053 3.070835 2.804796 3.212049 13 H 2.343754 2.595455 2.385392 3.432250 4.179795 14 C 2.811090 3.645483 2.915050 3.011509 3.888309 15 H 3.515798 4.349333 3.303457 3.892798 4.854124 16 H 3.522331 4.323770 3.826248 3.351733 4.049077 6 7 8 9 10 6 C 0.000000 7 H 1.088205 0.000000 8 C 1.428819 2.175771 0.000000 9 H 2.166940 2.474891 1.083882 0.000000 10 H 2.173381 3.078141 1.088481 1.806421 0.000000 11 C 3.011049 3.887592 2.810624 3.644992 2.915420 12 H 3.350442 4.047338 3.521244 4.322558 3.826144 13 H 3.892507 4.853598 3.515792 4.349439 3.304382 14 C 2.662453 3.397413 1.966954 2.477421 2.330416 15 H 3.432418 4.180050 2.343576 2.595556 2.385185 16 H 2.805255 3.212346 2.356793 2.558030 3.070607 11 12 13 14 15 11 C 0.000000 12 H 1.085481 0.000000 13 H 1.085023 1.814189 0.000000 14 C 1.446865 2.175912 2.178199 0.000000 15 H 2.178112 3.057972 2.465365 1.085056 0.000000 16 H 2.175890 2.457897 3.057859 1.085510 1.814162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499313 4.0103883 2.5189029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345094298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916060086261E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.16D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054835727 0.014121024 -0.014769142 2 1 -0.001008830 0.000719345 -0.000704265 3 1 0.003510267 -0.001450545 0.001372324 4 6 0.004771092 0.011861684 -0.007531102 5 1 0.001976632 -0.000921387 0.002426665 6 6 0.004828563 -0.011829559 -0.007524886 7 1 0.001975712 0.000932715 0.002429462 8 6 -0.054772035 -0.014360173 -0.014754355 9 1 -0.000999692 -0.000722282 -0.000699546 10 1 0.003500746 0.001465967 0.001367774 11 6 0.050555340 -0.024367137 0.021341874 12 1 -0.002451631 0.001244025 -0.000576170 13 1 -0.002535304 0.001266926 -0.001560871 14 6 0.050457646 0.024574848 0.021321754 15 1 -0.002521466 -0.001274478 -0.001560305 16 1 -0.002451314 -0.001260973 -0.000579209 ------------------------------------------------------------------- Cartesian Forces: Max 0.054835727 RMS 0.017435998 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 = 0.004531521 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 = 1.04508 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269386 -1.387738 0.492247 2 1 0 0.226220 -2.467099 0.392062 3 1 0 0.108754 -1.065085 1.520747 4 6 0 1.244417 -0.677704 -0.293308 5 1 0 1.856555 -1.234354 -0.999275 6 6 0 1.241164 0.683131 -0.293464 7 1 0 1.850560 1.242532 -0.999621 8 6 0 0.262851 1.388756 0.492096 9 1 0 0.214911 2.467934 0.391821 10 1 0 0.104241 1.065615 1.520787 11 6 0 -1.401970 -0.733973 -0.217303 12 1 0 -1.367153 -1.226631 -1.185229 13 1 0 -2.060919 -1.232670 0.487601 14 6 0 -1.405311 0.727975 -0.216674 15 1 0 -2.066503 1.222888 0.488850 16 1 0 -1.373486 1.221558 -1.184265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084859 0.000000 3 H 1.089825 1.803710 0.000000 4 C 1.439421 2.169882 2.174991 0.000000 5 H 2.183409 2.472544 3.071477 1.087641 0.000000 6 C 2.418717 3.379941 2.762240 1.360839 2.133923 7 H 3.412346 4.282128 3.835523 2.133915 2.476893 8 C 2.776503 3.857326 2.665184 2.418799 3.412446 9 H 3.857364 4.935045 3.710520 3.379988 4.282182 10 H 2.665354 3.710656 2.130705 2.762264 3.835515 11 C 1.929845 2.454802 2.326530 2.648076 3.388193 12 H 2.349073 2.562312 3.086536 2.813742 3.229077 13 H 2.335463 2.600759 2.408933 3.441374 4.190157 14 C 2.789878 3.638811 2.919946 3.000477 3.886254 15 H 3.503107 4.345337 3.321352 3.896949 4.862401 16 H 3.509723 4.318571 3.839644 3.354761 4.061883 6 7 8 9 10 6 C 0.000000 7 H 1.087636 0.000000 8 C 1.439481 2.183442 0.000000 9 H 2.169869 2.472462 1.084886 0.000000 10 H 2.174946 3.071381 1.089854 1.803693 0.000000 11 C 3.000023 3.885556 2.789419 3.638344 2.920299 12 H 3.353468 4.060159 3.508644 4.317386 3.839520 13 H 3.896679 4.861905 3.503114 4.345463 3.322275 14 C 2.647968 3.387989 1.929184 2.454148 2.326267 15 H 3.441513 4.190384 2.335255 2.600847 2.408684 16 H 2.814218 3.229398 2.348562 2.561348 3.086309 11 12 13 14 15 11 C 0.000000 12 H 1.086648 0.000000 13 H 1.086188 1.810997 0.000000 14 C 1.461952 2.181751 2.184023 0.000000 15 H 2.183933 3.048241 2.455565 1.086222 0.000000 16 H 2.181726 2.448197 3.048104 1.086679 1.810963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643864 4.0503859 2.5348837 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670817784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817289471457E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 -0.059557579 0.016206173 -0.017613905 2 1 -0.001289576 0.000843118 -0.000866400 3 1 0.003471391 -0.001549668 0.001108462 4 6 0.003889807 0.010044035 -0.007435557 5 1 0.002221134 -0.001078724 0.002843724 6 6 0.003937447 -0.010015413 -0.007429525 7 1 0.002219209 0.001091303 0.002846324 8 6 -0.059476978 -0.016462514 -0.017595077 9 1 -0.001279418 -0.000847156 -0.000861566 10 1 0.003461120 0.001564853 0.001103940 11 6 0.055889436 -0.024608091 0.023968417 12 1 -0.002278376 0.001469362 -0.000364565 13 1 -0.002365402 0.001495191 -0.001640021 14 6 0.055785048 0.024835219 0.023942728 15 1 -0.002350447 -0.001501617 -0.001639341 16 1 -0.002276816 -0.001486071 -0.000367639 ------------------------------------------------------------------- Cartesian Forces: Max 0.059557579 RMS 0.018978086 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 = 0.000014006 at pt 45 Maximum DWI gradient std dev = 0.003304953 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 0.251874 -1.382863 0.486825 2 1 0 0.221332 -2.464071 0.388826 3 1 0 0.120235 -1.070369 1.524241 4 6 0 1.245377 -0.675071 -0.295389 5 1 0 1.864478 -1.238286 -0.989009 6 6 0 1.242137 0.680505 -0.295543 7 1 0 1.858475 1.246509 -0.989346 8 6 0 0.245365 1.383806 0.486679 9 1 0 0.210060 2.464890 0.388602 10 1 0 0.115686 1.070950 1.524265 11 6 0 -1.385384 -0.740925 -0.210140 12 1 0 -1.374427 -1.221396 -1.186259 13 1 0 -2.068645 -1.227369 0.482162 14 6 0 -1.388755 0.734994 -0.209519 15 1 0 -2.074177 1.217566 0.483412 16 1 0 -1.380754 1.216269 -1.185306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086070 0.000000 3 H 1.091427 1.800498 0.000000 4 C 1.449095 2.171944 2.175606 0.000000 5 H 2.190772 2.470001 3.063822 1.087017 0.000000 6 C 2.418720 3.376205 2.763302 1.355579 2.133064 7 H 3.416700 4.283456 3.835038 2.133057 2.484802 8 C 2.766676 3.849196 2.667427 2.418807 3.416804 9 H 3.849234 4.928974 3.714270 3.376253 4.283507 10 H 2.667588 3.714398 2.141324 2.763319 3.835022 11 C 1.891681 2.430952 2.320236 2.632966 3.378699 12 H 2.338832 2.563510 3.098973 2.820549 3.244950 13 H 2.325727 2.604254 2.429356 3.448530 4.199276 14 C 2.768009 3.631035 2.922722 2.989031 3.883937 15 H 3.488947 4.339673 3.336677 3.899749 4.869521 16 H 3.495280 4.311551 3.850107 3.356439 4.073684 6 7 8 9 10 6 C 0.000000 7 H 1.087012 0.000000 8 C 1.449158 2.190804 0.000000 9 H 2.171928 2.469912 1.086098 0.000000 10 H 2.175555 3.063719 1.091458 1.800474 0.000000 11 C 2.988582 3.883256 2.767558 3.630590 2.923057 12 H 3.355147 4.071976 3.494213 4.310394 3.849965 13 H 3.899497 4.869052 3.488967 4.339818 3.337596 14 C 2.632862 3.378503 1.891031 2.430329 2.319961 15 H 3.448643 4.199476 2.325493 2.604331 2.429068 16 H 2.821041 3.245291 2.338347 2.562602 3.098746 11 12 13 14 15 11 C 0.000000 12 H 1.088017 0.000000 13 H 1.087545 1.807098 0.000000 14 C 1.475923 2.186707 2.188958 0.000000 15 H 2.188867 3.037432 2.444941 1.087581 0.000000 16 H 2.186682 2.437673 3.037270 1.088049 1.807058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808112 4.0932138 2.5515533 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7263434224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712848273258E-01 A.U. after 13 cycles NFock= 12 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=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061520556 0.017585648 -0.019829779 2 1 -0.001553599 0.000934455 -0.001015306 3 1 0.003196065 -0.001560627 0.000750476 4 6 0.002690747 0.007940714 -0.006940254 5 1 0.002349630 -0.001185725 0.003164288 6 6 0.002727981 -0.007917079 -0.006934522 7 1 0.002346896 0.001198938 0.003166614 8 6 -0.061423383 -0.017845953 -0.019806488 9 1 -0.001542806 -0.000939514 -0.001010466 10 1 0.003185487 0.001574390 0.000746294 11 6 0.058742315 -0.023497782 0.025584665 12 1 -0.001922184 0.001628688 -0.000107238 13 1 -0.002003576 0.001653258 -0.001605701 14 6 0.058634703 0.023732646 0.025552829 15 1 -0.001988271 -0.001657864 -0.001605031 16 1 -0.001919447 -0.001644192 -0.000110380 ------------------------------------------------------------------- Cartesian Forces: Max 0.061520556 RMS 0.019695283 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 = 0.002476500 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 0.234420 -1.377776 0.480962 2 1 0 0.215700 -2.460843 0.385175 3 1 0 0.130338 -1.075503 1.526383 4 6 0 1.245963 -0.673072 -0.297260 5 1 0 1.872540 -1.242436 -0.977987 6 6 0 1.242731 0.678512 -0.297413 7 1 0 1.866527 1.250704 -0.978317 8 6 0 0.227941 1.378646 0.480824 9 1 0 0.204465 2.461644 0.384967 10 1 0 0.125755 1.076126 1.526395 11 6 0 -1.368572 -0.747321 -0.202767 12 1 0 -1.380198 -1.215809 -1.186374 13 1 0 -2.074819 -1.221729 0.477065 14 6 0 -1.371974 0.741456 -0.202156 15 1 0 -2.080299 1.211913 0.478317 16 1 0 -1.386514 1.210633 -1.185432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087456 0.000000 3 H 1.093210 1.796890 0.000000 4 C 1.457894 2.173312 2.175372 0.000000 5 H 2.197791 2.467356 3.055324 1.086353 0.000000 6 C 2.418859 3.372873 2.764095 1.351588 2.133046 7 H 3.420843 4.284847 3.833941 2.133038 2.493147 8 C 2.756429 3.840700 2.669376 2.418952 3.420951 9 H 3.840737 4.922500 3.717491 3.372922 4.284896 10 H 2.669527 3.717611 2.151634 2.764105 3.833917 11 C 1.853252 2.406606 2.311795 2.617295 3.369112 12 H 2.326636 2.562570 3.108128 2.825209 3.259515 13 H 2.314509 2.605825 2.446460 3.453722 4.207047 14 C 2.745596 3.622207 2.923376 2.977168 3.881316 15 H 3.473388 4.332370 3.349273 3.901117 4.875407 16 H 3.479103 4.302747 3.857616 3.356654 4.084362 6 7 8 9 10 6 C 0.000000 7 H 1.086349 0.000000 8 C 1.457957 2.197822 0.000000 9 H 2.173292 2.467259 1.087486 0.000000 10 H 2.175318 3.055215 1.093242 1.796862 0.000000 11 C 2.976720 3.880650 2.745157 3.621786 2.923692 12 H 3.355364 4.082670 3.478054 4.301620 3.857457 13 H 3.900881 4.874962 3.473423 4.332534 3.350187 14 C 2.617197 3.368923 1.852620 2.406017 2.311511 15 H 3.453811 4.207223 2.314256 2.605895 2.446136 16 H 2.825714 3.259873 2.326178 2.561717 3.107902 11 12 13 14 15 11 C 0.000000 12 H 1.089541 0.000000 13 H 1.089045 1.802654 0.000000 14 C 1.488781 2.190808 2.193040 0.000000 15 H 2.192950 3.025752 2.433648 1.089081 0.000000 16 H 2.190784 2.426450 3.025565 1.089574 1.802610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992430 4.1388283 2.5689117 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9124650393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606533474730E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061415844 0.018274555 -0.021384409 2 1 -0.001779935 0.000988254 -0.001146436 3 1 0.002787300 -0.001514180 0.000374984 4 6 0.001418756 0.006023596 -0.006258263 5 1 0.002389365 -0.001247612 0.003403306 6 6 0.001447226 -0.006005332 -0.006252848 7 1 0.002386068 0.001260981 0.003405298 8 6 -0.061303181 -0.018528895 -0.021356256 9 1 -0.001768826 -0.000994154 -0.001141647 10 1 0.002776858 0.001525906 0.000371384 11 6 0.059606431 -0.021629039 0.026355755 12 1 -0.001478731 0.001726936 0.000145157 13 1 -0.001551262 0.001744206 -0.001488072 14 6 0.059497088 0.021862314 0.026317666 15 1 -0.001536286 -0.001746791 -0.001487512 16 1 -0.001475028 -0.001740744 0.000141892 ------------------------------------------------------------------- Cartesian Forces: Max 0.061415844 RMS 0.019788416 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= -0.0038914178 Current lowest Hessian eigenvalue = 0.0003091231 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967773 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 0.217067 -1.372535 0.474692 2 1 0 0.209328 -2.457461 0.381074 3 1 0 0.139033 -1.080476 1.527277 4 6 0 1.246195 -0.671562 -0.298941 5 1 0 1.880703 -1.246773 -0.966168 6 6 0 1.242970 0.677007 -0.299092 7 1 0 1.874677 1.255086 -0.966492 8 6 0 0.210622 1.373334 0.474563 9 1 0 0.198130 2.458241 0.380882 10 1 0 0.134416 1.081136 1.527276 11 6 0 -1.351591 -0.753180 -0.195208 12 1 0 -1.384464 -1.209915 -1.185660 13 1 0 -2.079446 -1.215816 0.472407 14 6 0 -1.355024 0.747381 -0.194608 15 1 0 -2.084877 1.205994 0.473661 16 1 0 -1.390766 1.204695 -1.184730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088986 0.000000 3 H 1.095136 1.792990 0.000000 4 C 1.465938 2.174155 2.174416 0.000000 5 H 2.204445 2.464614 3.046036 1.085661 0.000000 6 C 2.419058 3.369857 2.764606 1.348573 2.133688 7 H 3.424774 4.286296 3.832256 2.133680 2.501867 8 C 2.745876 3.831936 2.671051 2.419157 3.424885 9 H 3.831971 4.915715 3.720246 3.369906 4.286342 10 H 2.671191 3.720358 2.161616 2.764611 3.832224 11 C 1.814677 2.381836 2.301312 2.601137 3.359425 12 H 2.312599 2.559531 3.114133 2.827801 3.272743 13 H 2.301855 2.605476 2.460227 3.457032 4.213458 14 C 2.722769 3.612426 2.922012 2.964899 3.878387 15 H 3.456552 4.323523 3.359141 3.901047 4.880061 16 H 3.461347 4.292253 3.862289 3.355373 4.093895 6 7 8 9 10 6 C 0.000000 7 H 1.085657 0.000000 8 C 1.466000 2.204473 0.000000 9 H 2.174132 2.464510 1.089016 0.000000 10 H 2.174359 3.045923 1.095168 1.792958 0.000000 11 C 2.964452 3.877733 2.722345 3.612027 2.922307 12 H 3.354085 4.092220 3.460320 4.291157 3.862115 13 H 3.900825 4.879639 3.456604 4.323705 3.360048 14 C 2.601047 3.359247 1.814071 2.381286 2.301024 15 H 3.457100 4.213611 2.301590 2.605543 2.459869 16 H 2.828317 3.273116 2.312171 2.558733 3.113909 11 12 13 14 15 11 C 0.000000 12 H 1.091185 0.000000 13 H 1.090649 1.797838 0.000000 14 C 1.500565 2.194096 2.196324 0.000000 15 H 2.196237 3.013394 2.421817 1.090685 0.000000 16 H 2.194075 2.414619 3.013181 1.091218 1.797791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196190 4.1871072 2.5869131 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1246276928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501296348751E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-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 -0.059616863 0.018284089 -0.022251244 2 1 -0.001953060 0.001001425 -0.001256798 3 1 0.002317564 -0.001434379 0.000027732 4 6 0.000208491 0.004449300 -0.005502059 5 1 0.002360882 -0.001269335 0.003569498 6 6 0.000230583 -0.004436158 -0.005496944 7 1 0.002357279 0.001282476 0.003571125 8 6 -0.059490474 -0.018524456 -0.022217987 9 1 -0.001941922 -0.001007901 -0.001252106 10 1 0.002307649 0.001443832 0.000024900 11 6 0.058749451 -0.019324327 0.026365562 12 1 -0.001015758 0.001771414 0.000362594 13 1 -0.001077814 0.001774105 -0.001312628 14 6 0.058639084 0.019548029 0.026321528 15 1 -0.001063726 -0.001774801 -0.001312281 16 1 -0.001011366 -0.001783313 0.000359109 ------------------------------------------------------------------- Cartesian Forces: Max 0.059616863 RMS 0.019354839 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 = 0.001660951 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 0.199848 -1.367200 0.468045 2 1 0 0.202228 -2.453980 0.376477 3 1 0 0.146353 -1.085321 1.527042 4 6 0 1.246093 -0.670417 -0.300452 5 1 0 1.888965 -1.251282 -0.953468 6 6 0 1.242875 0.675865 -0.300602 7 1 0 1.882927 1.259641 -0.953787 8 6 0 0.193443 1.367931 0.467926 9 1 0 0.191069 2.454736 0.376301 10 1 0 0.141702 1.086010 1.527033 11 6 0 -1.334492 -0.758524 -0.187481 12 1 0 -1.387282 -1.203730 -1.184222 13 1 0 -2.082587 -1.209676 0.468260 14 6 0 -1.337957 0.752789 -0.186895 15 1 0 -2.087970 1.199853 0.469514 16 1 0 -1.393569 1.198471 -1.183305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090633 0.000000 3 H 1.097175 1.788896 0.000000 4 C 1.473337 2.174622 2.172857 0.000000 5 H 2.210713 2.461771 3.035979 1.084951 0.000000 6 C 2.419264 3.367092 2.764854 1.346286 2.134845 7 H 3.428506 4.287812 3.830019 2.134837 2.510931 8 C 2.735139 3.823015 2.672524 2.419368 3.428620 9 H 3.823048 4.908729 3.722661 3.367144 4.287857 10 H 2.672654 3.722764 2.171336 2.764854 3.829980 11 C 1.776063 2.356719 2.288949 2.584558 3.349660 12 H 2.296888 2.554496 3.117212 2.828451 3.284708 13 H 2.287865 2.603285 2.470760 3.458587 4.218563 14 C 2.699657 3.601795 2.918802 2.952241 3.875173 15 H 3.438587 4.313254 3.366391 3.899582 4.883540 16 H 3.442180 4.280173 3.864330 3.352609 4.102335 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 C 1.473397 2.210735 0.000000 9 H 2.174598 2.461660 1.090664 0.000000 10 H 2.172797 3.035865 1.097207 1.788863 0.000000 11 C 2.951794 3.874532 2.699251 3.601421 2.919077 12 H 3.351326 4.100678 3.441181 4.279113 3.864144 13 H 3.899373 4.883139 3.438658 4.313454 3.367289 14 C 2.584481 3.349495 1.775493 2.356213 2.288663 15 H 3.458637 4.218695 2.287597 2.603352 2.470373 16 H 2.828978 3.285094 2.296494 2.553753 3.116991 11 12 13 14 15 11 C 0.000000 12 H 1.092926 0.000000 13 H 1.092328 1.792814 0.000000 14 C 1.511318 2.196602 2.198857 0.000000 15 H 2.198776 3.000504 2.409536 1.092364 0.000000 16 H 2.196585 2.402210 3.000264 1.092958 1.792765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418214 4.2379032 2.6054859 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3615344045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.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) = 0.399724058221E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056285657 0.017610777 -0.022396021 2 1 -0.002061400 0.000971725 -0.001344296 3 1 0.001837098 -0.001339387 -0.000264668 4 6 -0.000865608 0.003223208 -0.004724899 5 1 0.002278630 -0.001254243 0.003665619 6 6 -0.000847502 -0.003214574 -0.004720040 7 1 0.002274989 0.001266833 0.003666861 8 6 -0.056148226 -0.017830220 -0.022357736 9 1 -0.002050509 -0.000978473 -0.001339743 10 1 0.001828036 0.001346590 -0.000266614 11 6 0.056276895 -0.016738604 0.025638827 12 1 -0.000580481 0.001768696 0.000528203 13 1 -0.000629853 0.001749125 -0.001099804 14 6 0.056166372 0.016945603 0.025589577 15 1 -0.000617100 -0.001748276 -0.001099748 16 1 -0.000575684 -0.001778779 0.000524481 ------------------------------------------------------------------- Cartesian Forces: Max 0.056285657 RMS 0.018427751 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 = 0.001489146 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 0.182802 -1.361842 0.461041 2 1 0 0.194400 -2.450463 0.371300 3 1 0 0.152377 -1.090120 1.525800 4 6 0 1.245672 -0.669540 -0.301814 5 1 0 1.897377 -1.255967 -0.939731 6 6 0 1.242459 0.674990 -0.301962 7 1 0 1.891325 1.264371 -0.940046 8 6 0 0.176441 1.362507 0.460935 9 1 0 0.183281 2.451194 0.371141 10 1 0 0.147695 1.090833 1.525785 11 6 0 -1.317319 -0.763365 -0.179601 12 1 0 -1.388749 -1.197232 -1.182165 13 1 0 -2.084334 -1.203322 0.464679 14 6 0 -1.320820 0.757692 -0.179032 15 1 0 -2.089673 1.193504 0.465933 16 1 0 -1.395018 1.191939 -1.181262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092375 0.000000 3 H 1.099304 1.784704 0.000000 4 C 1.480177 2.174843 2.170796 0.000000 5 H 2.216561 2.458812 3.025124 1.084230 0.000000 6 C 2.419448 3.364545 2.764888 1.344533 2.136413 7 H 3.432068 4.289426 3.827267 2.136404 2.520345 8 C 2.724356 3.814065 2.673929 2.419557 3.432185 9 H 3.814095 4.901669 3.724930 3.364598 4.289470 10 H 2.674046 3.725023 2.180958 2.764884 3.827222 11 C 1.737515 2.331326 2.274900 2.567618 3.339869 12 H 2.279692 2.547587 3.117631 2.827305 3.295581 13 H 2.272674 2.599367 2.478239 3.458522 4.222460 14 C 2.676377 3.590406 2.913961 2.939208 3.871728 15 H 3.419643 4.301678 3.371209 3.896779 4.885936 16 H 3.421764 4.266590 3.863989 3.348399 4.109799 6 7 8 9 10 6 C 0.000000 7 H 1.084228 0.000000 8 C 1.480232 2.216576 0.000000 9 H 2.174817 2.458694 1.092405 0.000000 10 H 2.170736 3.025010 1.099335 1.784671 0.000000 11 C 2.938758 3.871097 2.675993 3.590057 2.914217 12 H 3.347122 4.108163 3.420799 4.265566 3.863793 13 H 3.896581 4.885553 3.419736 4.301897 3.372098 14 C 2.567557 3.339722 1.736994 2.330871 2.274624 15 H 3.458558 4.222576 2.272412 2.599440 2.477830 16 H 2.827842 3.295980 2.279340 2.546902 3.117417 11 12 13 14 15 11 C 0.000000 12 H 1.094750 0.000000 13 H 1.094062 1.787728 0.000000 14 C 1.521062 2.198322 2.200658 0.000000 15 H 2.200587 2.987162 2.396832 1.094096 0.000000 16 H 2.198312 2.389179 2.986897 1.094779 1.787680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657076 4.2910764 2.6245420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217339115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304335391617E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051448621 0.016231356 -0.021770457 2 1 -0.002095415 0.000896939 -0.001407163 3 1 0.001381112 -0.001242881 -0.000486950 4 6 -0.001756354 0.002292805 -0.003946918 5 1 0.002152227 -0.001203323 0.003688657 6 6 -0.001740135 -0.002287836 -0.003942244 7 1 0.002148831 0.001215088 0.003689510 8 6 -0.051304261 -0.016423560 -0.021727805 9 1 -0.002085065 -0.000903640 -0.001402798 10 1 0.001373147 0.001248037 -0.000487966 11 6 0.052178985 -0.013931680 0.024158332 12 1 -0.000206061 0.001722834 0.000632811 13 1 -0.000239264 0.001673636 -0.000865403 14 6 0.052070167 0.014115279 0.024105218 15 1 -0.000228178 -0.001671722 -0.000865689 16 1 -0.000201117 -0.001731331 0.000628865 ------------------------------------------------------------------- Cartesian Forces: Max 0.052178985 RMS 0.017000697 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 = 0.001431272 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 = 2.61270 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165971 -1.356544 0.453685 2 1 0 0.185808 -2.446989 0.365392 3 1 0 0.157221 -1.095028 1.523657 4 6 0 1.244934 -0.668856 -0.303043 5 1 0 1.906055 -1.260850 -0.924687 6 6 0 1.241727 0.674307 -0.303189 7 1 0 1.899989 1.269302 -0.925000 8 6 0 0.159660 1.357148 0.453595 9 1 0 0.174731 2.447694 0.365251 10 1 0 0.152508 1.095758 1.523639 11 6 0 -1.300118 -0.767690 -0.171572 12 1 0 -1.388982 -1.190351 -1.179588 13 1 0 -2.084790 -1.196734 0.461720 14 6 0 -1.303656 0.762075 -0.171021 15 1 0 -2.090087 1.186924 0.462972 16 1 0 -1.395231 1.185025 -1.178702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094194 0.000000 3 H 1.101503 1.780505 0.000000 4 C 1.486511 2.174927 2.168312 0.000000 5 H 2.221928 2.455703 3.013355 1.083504 0.000000 6 C 2.419601 3.362210 2.764791 1.343168 2.138324 7 H 3.435501 4.291194 3.824032 2.138314 2.530160 8 C 2.713700 3.805250 2.675483 2.419714 3.435619 9 H 3.805276 4.894695 3.727343 3.362266 4.291238 10 H 2.675588 3.727426 2.190791 2.764783 3.823982 11 C 1.699150 2.305722 2.259378 2.550362 3.330156 12 H 2.261212 2.538911 3.115665 2.824501 3.305634 13 H 2.256441 2.593845 2.482875 3.456961 4.225291 14 C 2.653038 3.578315 2.907736 2.925800 3.868137 15 H 3.399869 4.288886 3.373833 3.892693 4.887366 16 H 3.400237 4.251522 3.861540 3.342772 4.116469 6 7 8 9 10 6 C 0.000000 7 H 1.083502 0.000000 8 C 1.486561 2.221933 0.000000 9 H 2.174900 2.455579 1.094222 0.000000 10 H 2.168253 3.013244 1.101531 1.780474 0.000000 11 C 2.925347 3.867516 2.652682 3.577995 2.907972 12 H 3.341505 4.114856 3.399313 4.250540 3.861337 13 H 3.892505 4.887003 3.399991 4.289125 3.374714 14 C 2.550323 3.330031 1.698691 2.305325 2.259121 15 H 3.456987 4.225394 2.256197 2.593933 2.482450 16 H 2.825049 3.306047 2.260908 2.538288 3.115464 11 12 13 14 15 11 C 0.000000 12 H 1.096648 0.000000 13 H 1.095832 1.782718 0.000000 14 C 1.529769 2.199195 2.201696 0.000000 15 H 2.201638 2.973379 2.383664 1.095863 0.000000 16 H 2.199194 2.375384 2.973088 1.096674 1.782672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911231 4.3465136 2.6439748 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9037784172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217758939163E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045047481 0.014102901 -0.020311775 2 1 -0.002045432 0.000774526 -0.001443392 3 1 0.000974942 -0.001155418 -0.000629915 4 6 -0.002422555 0.001591722 -0.003168553 5 1 0.001987012 -0.001114143 0.003628932 6 6 -0.002406500 -0.001589372 -0.003163976 7 1 0.001984161 0.001124825 0.003629416 8 6 -0.044902505 -0.014262117 -0.020266340 9 1 -0.002035960 -0.000780862 -0.001439289 10 1 0.000968223 0.001158852 -0.000630035 11 6 0.046363419 -0.010915872 0.021877074 12 1 0.000083169 0.001633820 0.000671621 13 1 0.000071119 0.001548842 -0.000621507 14 6 0.046260028 0.011069773 0.021822365 15 1 0.000080315 -0.001546424 -0.000622155 16 1 0.000088044 -0.001641055 0.000667530 ------------------------------------------------------------------- Cartesian Forces: Max 0.046363419 RMS 0.015042706 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 = 0.001509081 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 0.149422 -1.351437 0.445951 2 1 0 0.176351 -2.443675 0.358463 3 1 0 0.161031 -1.100322 1.520691 4 6 0 1.243866 -0.668314 -0.304143 5 1 0 1.915231 -1.265983 -0.907858 6 6 0 1.240665 0.673765 -0.304288 7 1 0 1.909153 1.274484 -0.908169 8 6 0 0.143169 1.351985 0.445879 9 1 0 0.165316 2.444351 0.358341 10 1 0 0.156290 1.101065 1.520673 11 6 0 -1.282948 -0.771437 -0.163381 12 1 0 -1.388110 -1.182942 -1.176579 13 1 0 -2.084053 -1.189844 0.459466 14 6 0 -1.286525 0.765878 -0.162852 15 1 0 -2.089310 1.180045 0.460713 16 1 0 -1.394337 1.177585 -1.175712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096067 0.000000 3 H 1.103748 1.776403 0.000000 4 C 1.492349 2.174981 2.165452 0.000000 5 H 2.226697 2.452392 3.000418 1.082780 0.000000 6 C 2.419734 3.360124 2.764696 1.342083 2.140551 7 H 3.438859 4.293211 3.820339 2.140541 2.540475 8 C 2.703429 3.796811 2.677563 2.419849 3.438977 9 H 3.796832 4.888038 3.730386 3.360183 4.293255 10 H 2.677656 3.730458 2.201392 2.764684 3.820282 11 C 1.661135 2.279967 2.242619 2.532831 3.320718 12 H 2.241651 2.528505 3.111580 2.820156 3.315293 13 H 2.239354 2.586835 2.484877 3.454002 4.227250 14 C 2.629755 3.565530 2.900420 2.912000 3.864549 15 H 3.379429 4.274929 3.374560 3.887350 4.887984 16 H 3.377711 4.234887 3.857281 3.335728 4.122622 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 C 1.492391 2.226691 0.000000 9 H 2.174954 2.452264 1.096092 0.000000 10 H 2.165396 3.000313 1.103773 1.776377 0.000000 11 C 2.911544 3.863937 2.629435 3.565242 2.900640 12 H 3.334473 4.121035 3.376839 4.233954 3.857075 13 H 3.887172 4.887640 3.379585 4.275191 3.375435 14 C 2.532820 3.320623 1.660752 2.279639 2.242392 15 H 3.454024 4.227347 2.239139 2.586946 2.484445 16 H 2.820718 3.315722 2.241405 2.527950 3.111397 11 12 13 14 15 11 C 0.000000 12 H 1.098620 0.000000 13 H 1.097621 1.777928 0.000000 14 C 1.537320 2.199060 2.201858 0.000000 15 H 2.201816 2.959073 2.369895 1.097648 0.000000 16 H 2.199070 2.360535 2.958756 1.098641 1.777887 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178885 4.4041328 2.6636342 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061399570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142831940261E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-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 -0.036985154 0.011169672 -0.017947888 2 1 -0.001898903 0.000601786 -0.001449969 3 1 0.000637822 -0.001085655 -0.000687573 4 6 -0.002811636 0.001057192 -0.002375287 5 1 0.001783622 -0.000979054 0.003466961 6 6 -0.002794466 -0.001056184 -0.002370689 7 1 0.001781648 0.000988406 0.003467133 8 6 -0.036849103 -0.011290999 -0.017902651 9 1 -0.001890735 -0.000607453 -0.001446244 10 1 0.000632378 0.001087785 -0.000686935 11 6 0.038686510 -0.007696855 0.018730555 12 1 0.000267169 0.001495600 0.000642594 13 1 0.000283376 0.001371138 -0.000377700 14 6 0.038595073 0.007815363 0.018677855 15 1 0.000290580 -0.001368813 -0.000378697 16 1 0.000271818 -0.001501929 0.000638536 ------------------------------------------------------------------- Cartesian Forces: Max 0.038686510 RMS 0.012511915 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813492 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 0.133293 -1.346761 0.437749 2 1 0 0.165801 -2.440728 0.349902 3 1 0 0.164010 -1.106570 1.516926 4 6 0 1.242424 -0.667873 -0.305100 5 1 0 1.925378 -1.271440 -0.888342 6 6 0 1.239233 0.673325 -0.305243 7 1 0 1.919291 1.279993 -0.888653 8 6 0 0.127103 1.347258 0.437699 9 1 0 0.154810 2.441373 0.349801 10 1 0 0.159241 1.107324 1.516912 11 6 0 -1.265920 -0.774457 -0.154994 12 1 0 -1.386297 -1.174743 -1.173205 13 1 0 -2.082200 -1.182523 0.458090 14 6 0 -1.269539 0.768948 -0.154489 15 1 0 -2.087420 1.172734 0.459330 16 1 0 -1.392498 1.169349 -1.172362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097970 0.000000 3 H 1.106010 1.772548 0.000000 4 C 1.497627 2.175123 2.162224 0.000000 5 H 2.230641 2.448794 2.985785 1.082076 0.000000 6 C 2.419894 3.358392 2.764856 1.341202 2.143107 7 H 3.442232 4.295638 3.816215 2.143096 2.551440 8 C 2.694026 3.789201 2.680926 2.420010 3.442347 9 H 3.789216 4.882114 3.734993 3.358454 4.295683 10 H 2.681007 3.735054 2.213899 2.764840 3.816151 11 C 1.623784 2.254153 2.224931 2.515092 3.311974 12 H 2.221243 2.516264 3.105625 2.814374 3.325310 13 H 2.221666 2.578429 2.484424 3.449703 4.228648 14 C 2.606704 3.551989 2.892449 2.897774 3.861245 15 H 3.358555 4.259822 3.373822 3.880728 4.888021 16 H 3.354297 4.216425 3.851597 3.327213 4.128730 6 7 8 9 10 6 C 0.000000 7 H 1.082077 0.000000 8 C 1.497659 2.230621 0.000000 9 H 2.175098 2.448666 1.097990 0.000000 10 H 2.162172 2.985688 1.106030 1.772529 0.000000 11 C 2.897316 3.860646 2.606430 3.551740 2.892655 12 H 3.325977 4.127179 3.353488 4.215549 3.851396 13 H 3.880562 4.887701 3.358754 4.260113 3.374694 14 C 2.515116 3.311917 1.623496 2.253905 2.224746 15 H 3.449725 4.228746 2.221495 2.578573 2.483998 16 H 2.814950 3.325759 2.221066 2.515787 3.105469 11 12 13 14 15 11 C 0.000000 12 H 1.100669 0.000000 13 H 1.099410 1.773546 0.000000 14 C 1.543409 2.197577 2.200888 0.000000 15 H 2.200866 2.944043 2.355262 1.099431 0.000000 16 H 2.197600 2.344100 2.943699 1.100684 1.773513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457123 4.4638431 2.6832315 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264616798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825953813953E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027202011 0.007387308 -0.014616872 2 1 -0.001636189 0.000377465 -0.001421311 3 1 0.000385484 -0.001041386 -0.000656276 4 6 -0.002835558 0.000634532 -0.001534769 5 1 0.001534804 -0.000781240 0.003165618 6 6 -0.002816612 -0.000633258 -0.001529985 7 1 0.001534083 0.000789009 0.003165593 8 6 -0.027088774 -0.007467477 -0.014576746 9 1 -0.001629890 -0.000382190 -0.001418153 10 1 0.000381182 0.001042697 -0.000655155 11 6 0.029009671 -0.004335280 0.014660339 12 1 0.000325379 0.001292358 0.000546899 13 1 0.000381607 0.001129571 -0.000143061 14 6 0.028940265 0.004413881 0.014615018 15 1 0.000386852 -0.001127906 -0.000144335 16 1 0.000329708 -0.001298086 0.000543196 ------------------------------------------------------------------- Cartesian Forces: Max 0.029009671 RMS 0.009380396 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 = 0.002625472 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 0.117941 -1.343118 0.428827 2 1 0 0.153699 -2.438653 0.338175 3 1 0 0.166517 -1.115213 1.512272 4 6 0 1.240534 -0.667512 -0.305807 5 1 0 1.937600 -1.277265 -0.864238 6 6 0 1.237357 0.672965 -0.305946 7 1 0 1.931512 1.285879 -0.864548 8 6 0 0.111818 1.343574 0.428801 9 1 0 0.142750 2.439264 0.338096 10 1 0 0.161714 1.115977 1.512267 11 6 0 -1.249371 -0.776388 -0.146321 12 1 0 -1.383884 -1.165256 -1.169492 13 1 0 -2.079285 -1.174559 0.458047 14 6 0 -1.253028 0.770918 -0.145845 15 1 0 -2.084469 1.164778 0.459276 16 1 0 -1.390051 1.159817 -1.168678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099860 0.000000 3 H 1.108221 1.769226 0.000000 4 C 1.502114 2.175515 2.158555 0.000000 5 H 2.233274 2.444774 2.968299 1.081455 0.000000 6 C 2.420243 3.357287 2.765899 1.340481 2.146027 7 H 3.445792 4.298755 3.811787 2.146014 2.563151 8 C 2.686699 3.783544 2.687476 2.420354 3.445900 9 H 3.783552 4.877929 3.743469 3.357350 4.298800 10 H 2.687546 3.743520 2.231194 2.765877 3.811712 11 C 1.587930 2.228557 2.206915 2.497383 3.305007 12 H 2.200394 2.501751 3.098081 2.807360 3.337362 13 H 2.203876 2.568758 2.481639 3.444092 4.230172 14 C 2.584367 3.537584 2.884779 2.883145 3.858919 15 H 3.337825 4.243674 3.372550 3.872762 4.887975 16 H 3.330277 4.195564 3.845277 3.317176 4.135858 6 7 8 9 10 6 C 0.000000 7 H 1.081458 0.000000 8 C 1.502134 2.233242 0.000000 9 H 2.175492 2.444652 1.099873 0.000000 10 H 2.158509 2.968215 1.108236 1.769216 0.000000 11 C 2.882694 3.858343 2.584152 3.537383 2.884982 12 H 3.315973 4.134357 3.329549 4.194759 3.845091 13 H 3.872615 4.887689 3.338080 4.244001 3.373427 14 C 2.497448 3.304999 1.587753 2.228401 2.206784 15 H 3.444121 4.230281 2.203763 2.568950 2.481232 16 H 2.807954 3.337839 2.200299 2.501366 3.097961 11 12 13 14 15 11 C 0.000000 12 H 1.102810 0.000000 13 H 1.101162 1.769902 0.000000 14 C 1.547311 2.194026 2.198242 0.000000 15 H 2.198240 2.927928 2.339343 1.101176 0.000000 16 H 2.194059 2.325082 2.927557 1.102817 1.769879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737410 4.5252122 2.7019201 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8574847378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400257053181E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 -0.015909047 0.002820026 -0.010344266 2 1 -0.001223436 0.000109512 -0.001344975 3 1 0.000230089 -0.001029080 -0.000538619 4 6 -0.002318622 0.000276823 -0.000583008 5 1 0.001213046 -0.000485389 0.002650774 6 6 -0.002298340 -0.000273127 -0.000577847 7 1 0.001213979 0.000491262 0.002650812 8 6 -0.015836974 -0.002859211 -0.010316347 9 1 -0.001219778 -0.000113023 -0.001342706 10 1 0.000226541 0.001030101 -0.000537453 11 6 0.017393349 -0.001107927 0.009695205 12 1 0.000230442 0.000990556 0.000394274 13 1 0.000351027 0.000801861 0.000069839 14 6 0.017358805 0.001144657 0.009664424 15 1 0.000354520 -0.000801249 0.000068441 16 1 0.000234398 -0.000995793 0.000391450 ------------------------------------------------------------------- Cartesian Forces: Max 0.017393349 RMS 0.005718346 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 = 0.005013404 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 = 3.65741 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104833 -1.342698 0.418396 2 1 0 0.139516 -2.439211 0.318194 3 1 0 0.169498 -1.131305 1.506298 4 6 0 1.238275 -0.667237 -0.305630 5 1 0 1.954938 -1.282812 -0.831353 6 6 0 1.235124 0.672698 -0.305762 7 1 0 1.948873 1.291509 -0.831659 8 6 0 0.098770 1.343126 0.418396 9 1 0 0.128596 2.439782 0.318140 10 1 0 0.164642 1.132087 1.506303 11 6 0 -1.234993 -0.776366 -0.137254 12 1 0 -1.382532 -1.153819 -1.165250 13 1 0 -2.075438 -1.165987 0.460978 14 6 0 -1.238670 0.770917 -0.136805 15 1 0 -2.080580 1.156205 0.462186 16 1 0 -1.388645 1.148305 -1.164470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101627 0.000000 3 H 1.110135 1.767231 0.000000 4 C 1.505042 2.176309 2.154235 0.000000 5 H 2.233460 2.440178 2.945397 1.081167 0.000000 6 C 2.421525 3.357626 2.770117 1.339938 2.149046 7 H 3.449951 4.302813 3.808181 2.149032 2.574328 8 C 2.685831 3.783883 2.703949 2.421620 3.450041 9 H 3.783884 4.879005 3.763783 3.357684 4.302856 10 H 2.704012 3.763828 2.263398 2.770083 3.808088 11 C 1.557117 2.204940 2.190854 2.481393 3.303622 12 H 2.180795 2.483842 3.089737 2.800775 3.356610 13 H 2.187835 2.558810 2.476617 3.437606 4.234111 14 C 2.565271 3.522973 2.881175 2.869154 3.859965 15 H 3.320009 4.228069 3.374273 3.863842 4.889524 16 H 3.307724 4.171791 3.841541 3.306736 4.147390 6 7 8 9 10 6 C 0.000000 7 H 1.081171 0.000000 8 C 1.505052 2.233424 0.000000 9 H 2.176291 2.440077 1.101634 0.000000 10 H 2.154194 2.945329 1.110143 1.767229 0.000000 11 C 2.868738 3.859443 2.565135 3.522835 2.881398 12 H 3.305603 4.145982 3.307102 4.171082 3.841395 13 H 3.863738 4.889302 3.320337 4.228444 3.375175 14 C 2.481502 3.303674 1.557053 2.204881 2.190784 15 H 3.437647 4.234245 2.187789 2.559059 2.476244 16 H 2.801383 3.357126 2.180785 2.483559 3.089659 11 12 13 14 15 11 C 0.000000 12 H 1.104995 0.000000 13 H 1.102740 1.767734 0.000000 14 C 1.547287 2.187008 2.192971 0.000000 15 H 2.192983 2.910674 2.322197 1.102746 0.000000 16 H 2.187039 2.302132 2.910278 1.104993 1.767723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973083 4.5841298 2.7155729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561209050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165513733245E-02 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-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 -0.004785468 -0.001785539 -0.005701187 2 1 -0.000623995 -0.000133118 -0.001187858 3 1 0.000160198 -0.001035745 -0.000375167 4 6 -0.000913893 -0.000041499 0.000581691 5 1 0.000730163 -0.000036237 0.001785769 6 6 -0.000895545 0.000050316 0.000587355 7 1 0.000732932 0.000039667 0.001786441 8 6 -0.004769098 0.001778604 -0.005692007 9 1 -0.000623682 0.000131157 -0.001186999 10 1 0.000156672 0.001036912 -0.000374499 11 6 0.005263827 0.000924231 0.004430127 12 1 -0.000046658 0.000538549 0.000229201 13 1 0.000193086 0.000368539 0.000235488 14 6 0.005269509 -0.000924187 0.004419441 15 1 0.000195214 -0.000368755 0.000234289 16 1 -0.000043262 -0.000542894 0.000227916 ------------------------------------------------------------------- Cartesian Forces: Max 0.005701187 RMS 0.002190329 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 = 0.014472241 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 = 3.91533 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099303 -1.350776 0.406026 2 1 0 0.128460 -2.446231 0.281404 3 1 0 0.173728 -1.164969 1.498688 4 6 0 1.238006 -0.667094 -0.301885 5 1 0 1.977688 -1.283042 -0.794799 6 6 0 1.234899 0.672584 -0.301999 7 1 0 1.971705 1.291853 -0.795069 8 6 0 0.093240 1.351201 0.406037 9 1 0 0.117507 2.446770 0.281353 10 1 0 0.168749 1.165793 1.498699 11 6 0 -1.230227 -0.774634 -0.129282 12 1 0 -1.390049 -1.144356 -1.159739 13 1 0 -2.072021 -1.160395 0.471015 14 6 0 -1.233873 0.769160 -0.128847 15 1 0 -2.077109 1.150608 0.472190 16 1 0 -1.396072 1.138721 -1.158986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102906 0.000000 3 H 1.110843 1.767897 0.000000 4 C 1.505060 2.176384 2.150030 0.000000 5 H 2.230448 2.435337 2.920324 1.081428 0.000000 6 C 2.425874 3.360293 2.783012 1.339681 2.149200 7 H 3.454274 4.304603 3.811826 2.149189 2.574901 8 C 2.701983 3.799639 2.744353 2.425933 3.454328 9 H 3.799635 4.893012 3.811787 3.360331 4.304633 10 H 2.744427 3.811843 2.330768 2.782964 3.811717 11 C 1.544714 2.192926 2.184888 2.476596 3.315435 12 H 2.170806 2.465287 3.084324 2.805417 3.390291 13 H 2.180623 2.555669 2.469721 3.434676 4.244699 14 C 2.560777 3.516106 2.893280 2.864080 3.868999 15 H 3.316333 4.223527 3.388490 3.859173 4.895844 16 H 3.298940 4.153408 3.851557 3.306653 4.168911 6 7 8 9 10 6 C 0.000000 7 H 1.081432 0.000000 8 C 1.505065 2.230428 0.000000 9 H 2.176373 2.435276 1.102908 0.000000 10 H 2.149987 2.920259 1.110850 1.767897 0.000000 11 C 2.863759 3.868592 2.560724 3.516028 2.893565 12 H 3.305653 4.167672 3.298425 4.152789 3.851485 13 H 3.859155 4.895733 3.316729 4.223936 3.389445 14 C 2.476720 3.315538 1.544702 2.192912 2.184851 15 H 3.434715 4.244854 2.180603 2.555933 2.469379 16 H 2.806014 3.390841 2.170828 2.465053 3.084264 11 12 13 14 15 11 C 0.000000 12 H 1.106381 0.000000 13 H 1.103533 1.767683 0.000000 14 C 1.543799 2.179145 2.187581 0.000000 15 H 2.187587 2.898638 2.311008 1.103537 0.000000 16 H 2.179157 2.283086 2.898231 1.106376 1.767678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963297 4.6134804 2.7083621 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164788377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587554493791E-03 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435162 -0.003136994 -0.003416705 2 1 -0.000154540 -0.000055569 -0.000940241 3 1 0.000070685 -0.000932198 -0.000337039 4 6 0.000614834 -0.000141356 0.001528176 5 1 0.000258638 0.000240483 0.000835173 6 6 0.000625679 0.000152606 0.001533758 7 1 0.000261162 -0.000239393 0.000836752 8 6 -0.000443657 0.003138201 -0.003416054 9 1 -0.000155296 0.000054834 -0.000940509 10 1 0.000066873 0.000933234 -0.000337003 11 6 -0.000134595 0.000301434 0.001845643 12 1 -0.000302949 0.000148288 0.000178203 13 1 0.000075388 0.000070444 0.000304782 14 6 -0.000122840 -0.000312412 0.001843308 15 1 0.000076539 -0.000070324 0.000303959 16 1 -0.000300758 -0.000151279 0.000177797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416705 RMS 0.001135500 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 = 0.029665135 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 = 0.25034 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 0.098100 -1.361576 0.393585 2 1 0 0.124114 -2.454212 0.240735 3 1 0 0.175960 -1.203325 1.490322 4 6 0 1.240798 -0.666959 -0.295290 5 1 0 1.995209 -1.279050 -0.770727 6 6 0 1.237724 0.672485 -0.295383 7 1 0 1.989309 1.287954 -0.770941 8 6 0 0.092003 1.362003 0.393598 9 1 0 0.113102 2.454736 0.240668 10 1 0 0.170818 1.204189 1.490337 11 6 0 -1.232050 -0.774151 -0.123139 12 1 0 -1.405847 -1.140478 -1.152994 13 1 0 -2.069023 -1.158236 0.485618 14 6 0 -1.235664 0.768639 -0.122714 15 1 0 -2.074068 1.148462 0.486753 16 1 0 -1.411792 1.134717 -1.152257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103582 0.000000 3 H 1.110828 1.768863 0.000000 4 C 1.504261 2.174530 2.147086 0.000000 5 H 2.227433 2.430033 2.903058 1.081587 0.000000 6 C 2.431218 3.362110 2.799062 1.339448 2.146678 7 H 3.457282 4.301889 3.822043 2.146672 2.567011 8 C 2.723586 3.819410 2.791193 2.431251 3.457312 9 H 3.819404 4.908961 3.866134 3.362132 4.301907 10 H 2.791290 3.866211 2.407519 2.799021 3.821948 11 C 1.543169 2.189564 2.184019 2.481150 3.330089 12 H 2.168559 2.451359 3.081101 2.822164 3.425276 13 H 2.178586 2.559174 2.459961 3.435998 4.255700 14 C 2.565795 3.516797 2.912595 2.867680 3.879625 15 H 3.320735 4.227504 3.405976 3.859493 4.902355 16 H 3.301648 4.144858 3.869189 3.319136 4.192791 6 7 8 9 10 6 C 0.000000 7 H 1.081590 0.000000 8 C 1.504263 2.227421 0.000000 9 H 2.174521 2.429996 1.103585 0.000000 10 H 2.147043 2.902982 1.110834 1.768862 0.000000 11 C 2.867439 3.879314 2.565791 3.516746 2.912932 12 H 3.318253 4.191698 3.301199 4.144281 3.869178 13 H 3.859544 4.902330 3.321160 4.227912 3.406964 14 C 2.481272 3.330215 1.543165 2.189552 2.183994 15 H 3.436024 4.255853 2.178564 2.559419 2.459634 16 H 2.822734 3.425839 2.168577 2.451120 3.081036 11 12 13 14 15 11 C 0.000000 12 H 1.106798 0.000000 13 H 1.103916 1.767814 0.000000 14 C 1.542794 2.176044 2.185727 0.000000 15 H 2.185727 2.893879 2.306704 1.103919 0.000000 16 H 2.176044 2.275203 2.893479 1.106794 1.767810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809611 4.6164829 2.6887070 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094446046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138273609565E-03 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188135 -0.002407773 -0.002750247 2 1 -0.000065612 0.000061509 -0.000736626 3 1 0.000015490 -0.000741403 -0.000326659 4 6 0.000768025 -0.000059720 0.001575381 5 1 0.000216722 0.000129944 0.000456371 6 6 0.000773650 0.000067333 0.001580198 7 1 0.000217970 -0.000129038 0.000457681 8 6 -0.000196716 0.002408372 -0.002749470 9 1 -0.000065677 -0.000062081 -0.000736907 10 1 0.000012066 0.000742053 -0.000326855 11 6 -0.000518487 -0.000005744 0.001323387 12 1 -0.000316244 0.000063669 0.000180862 13 1 0.000086957 0.000042848 0.000276071 14 6 -0.000512666 -0.000001696 0.001321046 15 1 0.000087541 -0.000042358 0.000275349 16 1 -0.000314884 -0.000065915 0.000180417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750247 RMS 0.000917473 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 = 0.025174476 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 0.097134 -1.371845 0.380539 2 1 0 0.120876 -2.460727 0.199145 3 1 0 0.177083 -1.241847 1.480858 4 6 0 1.244606 -0.666793 -0.287857 5 1 0 2.011411 -1.275119 -0.749222 6 6 0 1.241554 0.672348 -0.287927 7 1 0 2.005574 1.284107 -0.749380 8 6 0 0.090997 1.372271 0.380557 9 1 0 0.109818 2.461235 0.199062 10 1 0 0.171762 1.242742 1.480877 11 6 0 -1.234814 -0.773971 -0.117102 12 1 0 -1.424525 -1.137967 -1.145212 13 1 0 -2.065349 -1.156180 0.502253 14 6 0 -1.238406 0.768429 -0.116689 15 1 0 -2.070363 1.146430 0.503343 16 1 0 -1.430405 1.132080 -1.144493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104143 0.000000 3 H 1.110852 1.769637 0.000000 4 C 1.503511 2.172128 2.144446 0.000000 5 H 2.224899 2.424704 2.887755 1.082086 0.000000 6 C 2.436241 3.362933 2.815288 1.339144 2.144318 7 H 3.460194 4.298321 3.833770 2.144315 2.559233 8 C 2.744123 3.837405 2.837550 2.436262 3.460212 9 H 3.837394 4.921974 3.919228 3.362944 4.298330 10 H 2.837671 3.919325 2.484595 2.815268 3.833703 11 C 1.542461 2.187019 2.183080 2.487603 3.344952 12 H 2.167502 2.438289 3.077692 2.842767 3.461398 13 H 2.176616 2.563843 2.448164 3.437961 4.266182 14 C 2.571318 3.517790 2.932061 2.873066 3.890694 15 H 3.324881 4.231506 3.422049 3.860414 4.908534 16 H 3.305864 4.137643 3.887418 3.335484 4.218643 6 7 8 9 10 6 C 0.000000 7 H 1.082088 0.000000 8 C 1.503511 2.224890 0.000000 9 H 2.172119 2.424677 1.104145 0.000000 10 H 2.144405 2.887667 1.110858 1.769636 0.000000 11 C 2.872877 3.890447 2.571341 3.517749 2.932426 12 H 3.334690 4.217665 3.305461 4.137093 3.887448 13 H 3.860506 4.908564 3.325313 4.231900 3.423039 14 C 2.487721 3.345090 1.542463 2.187007 2.183063 15 H 3.437973 4.266326 2.176594 2.564078 2.447851 16 H 2.843312 3.461962 2.167518 2.438049 3.077621 11 12 13 14 15 11 C 0.000000 12 H 1.107020 0.000000 13 H 1.104297 1.767803 0.000000 14 C 1.542404 2.174131 2.184273 0.000000 15 H 2.184269 2.890209 2.302616 1.104300 0.000000 16 H 2.174124 2.270054 2.889820 1.107017 1.767800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664703 4.6144368 2.6679441 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857422077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715709376294E-03 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-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=9.45D-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 -0.000132446 -0.001726364 -0.002148673 2 1 -0.000045388 0.000123888 -0.000555250 3 1 0.000001330 -0.000566302 -0.000314843 4 6 0.000643598 -0.000057708 0.001278278 5 1 0.000155891 0.000088608 0.000344238 6 6 0.000646154 0.000062471 0.001281812 7 1 0.000156534 -0.000087988 0.000345119 8 6 -0.000139591 0.001726420 -0.002147911 9 1 -0.000044978 -0.000124387 -0.000555363 10 1 -0.000001459 0.000566629 -0.000315049 11 6 -0.000456521 -0.000029468 0.001009804 12 1 -0.000256345 0.000045551 0.000171531 13 1 0.000090975 0.000038475 0.000214088 14 6 -0.000453540 0.000025200 0.001007636 15 1 0.000091216 -0.000037864 0.000213508 16 1 -0.000255430 -0.000047162 0.000171075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148673 RMS 0.000705536 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 = 0.033013552 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 0.096173 -1.381443 0.367234 2 1 0 0.117788 -2.465803 0.157514 3 1 0 0.177947 -1.279912 1.470479 4 6 0 1.248668 -0.666618 -0.280240 5 1 0 2.027291 -1.271525 -0.727348 6 6 0 1.245630 0.672199 -0.280290 7 1 0 2.021499 1.280593 -0.727460 8 6 0 0.089994 1.381868 0.367255 9 1 0 0.106697 2.466295 0.157423 10 1 0 0.172441 1.280826 1.470500 11 6 0 -1.237768 -0.773784 -0.111036 12 1 0 -1.443954 -1.135795 -1.136854 13 1 0 -2.061211 -1.154120 0.519498 14 6 0 -1.241343 0.768220 -0.110638 15 1 0 -2.066204 1.144400 0.520541 16 1 0 -1.449778 1.129788 -1.136154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104665 0.000000 3 H 1.110921 1.770264 0.000000 4 C 1.502811 2.169697 2.141865 0.000000 5 H 2.222478 2.419811 2.872383 1.082622 0.000000 6 C 2.440899 3.363147 2.831232 1.338821 2.142176 7 H 3.462899 4.294506 3.845231 2.142173 2.552125 8 C 2.763318 3.853484 2.882691 2.440916 3.462914 9 H 3.853469 4.932111 3.970297 3.363152 4.294508 10 H 2.882827 3.970409 2.560744 2.831235 3.845192 11 C 1.541879 2.184623 2.182110 2.494490 3.359791 12 H 2.166706 2.425562 3.074007 2.864285 3.497951 13 H 2.174665 2.568965 2.435984 3.439846 4.276010 14 C 2.576502 3.518245 2.951128 2.878834 3.901905 15 H 3.328553 4.234995 3.437424 3.861271 4.914328 16 H 3.310049 4.130268 3.905212 3.352801 4.245402 6 7 8 9 10 6 C 0.000000 7 H 1.082625 0.000000 8 C 1.502811 2.222469 0.000000 9 H 2.169687 2.419787 1.104668 0.000000 10 H 2.141828 2.872288 1.110926 1.770263 0.000000 11 C 2.878677 3.901700 2.576538 3.518206 2.951503 12 H 3.352075 4.244514 3.309677 4.129736 3.905263 13 H 3.861386 4.914392 3.328978 4.235367 3.438396 14 C 2.494602 3.359931 1.541883 2.184612 2.182096 15 H 3.439847 4.276139 2.174643 2.569194 2.435685 16 H 2.864806 3.498504 2.166721 2.425326 3.073931 11 12 13 14 15 11 C 0.000000 12 H 1.107189 0.000000 13 H 1.104666 1.767723 0.000000 14 C 1.542009 2.172428 2.182807 0.000000 15 H 2.182803 2.886771 2.298526 1.104669 0.000000 16 H 2.172419 2.265590 2.886394 1.107186 1.767720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537128 4.6108813 2.6477735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651655659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115127473865E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088654 -0.001209174 -0.001582590 2 1 -0.000031772 0.000160573 -0.000395013 3 1 -0.000004380 -0.000418002 -0.000293812 4 6 0.000467953 -0.000066708 0.000957567 5 1 0.000090599 0.000070053 0.000268232 6 6 0.000468884 0.000069694 0.000959733 7 1 0.000090947 -0.000069725 0.000268769 8 6 -0.000094003 0.001208983 -0.001581963 9 1 -0.000031097 -0.000160920 -0.000395006 10 1 -0.000006486 0.000418098 -0.000293951 11 6 -0.000331220 -0.000040194 0.000744829 12 1 -0.000185552 0.000035851 0.000150649 13 1 0.000084697 0.000031399 0.000149805 14 6 -0.000329740 0.000037809 0.000743114 15 1 0.000084752 -0.000030803 0.000149401 16 1 -0.000184929 -0.000036934 0.000150236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582590 RMS 0.000516364 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 = 0.045030813 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 0.095218 -1.390620 0.353786 2 1 0 0.114794 -2.469682 0.115777 3 1 0 0.178717 -1.317946 1.459278 4 6 0 1.252698 -0.666442 -0.272528 5 1 0 2.042726 -1.268148 -0.704983 6 6 0 1.249668 0.672046 -0.272563 7 1 0 2.036966 1.277292 -0.705059 8 6 0 0.088995 1.391040 0.353812 9 1 0 0.103679 2.470156 0.115685 10 1 0 0.173023 1.318870 1.459301 11 6 0 -1.240678 -0.773595 -0.104930 12 1 0 -1.463466 -1.133741 -1.128100 13 1 0 -2.056683 -1.152108 0.536884 14 6 0 -1.244241 0.768013 -0.104546 15 1 0 -2.061659 1.142424 0.537880 16 1 0 -1.469238 1.127621 -1.127419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105173 0.000000 3 H 1.111021 1.770757 0.000000 4 C 1.502153 2.167320 2.139403 0.000000 5 H 2.220085 2.415419 2.856753 1.083148 0.000000 6 C 2.445334 3.362915 2.847152 1.338492 2.140158 7 H 3.465443 4.290493 3.856515 2.140155 2.545447 8 C 2.781667 3.868139 2.927236 2.445351 3.465456 9 H 3.868120 4.939850 4.020023 3.362916 4.290491 10 H 2.927380 4.020146 2.636822 2.847174 3.856498 11 C 1.541349 2.182367 2.181226 2.501299 3.374224 12 H 2.165980 2.413063 3.070053 2.885814 3.534186 13 H 2.172807 2.574616 2.423907 3.441370 4.284956 14 C 2.581456 3.518265 2.970114 2.884543 3.912880 15 H 3.332014 4.238211 3.452778 3.861829 4.919506 16 H 3.314065 4.122533 3.922697 3.370229 4.272242 6 7 8 9 10 6 C 0.000000 7 H 1.083150 0.000000 8 C 1.502152 2.220076 0.000000 9 H 2.167309 2.415397 1.105175 0.000000 10 H 2.139369 2.856654 1.111025 1.770755 0.000000 11 C 2.884407 3.912703 2.581496 3.518222 2.970485 12 H 3.369556 4.271424 3.313717 4.122016 3.922759 13 H 3.861956 4.919591 3.332425 4.238558 3.453719 14 C 2.501404 3.374359 1.541355 2.182357 2.181215 15 H 3.441360 4.285069 2.172787 2.574842 2.423624 16 H 2.886309 3.534722 2.165994 2.412837 3.069971 11 12 13 14 15 11 C 0.000000 12 H 1.107347 0.000000 13 H 1.105017 1.767602 0.000000 14 C 1.541612 2.170804 2.181367 0.000000 15 H 2.181363 2.883445 2.294538 1.105019 0.000000 16 H 2.170794 2.261369 2.883082 1.107344 1.767598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416814 4.6071119 2.6283937 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490716059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146051790301E-02 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048026 -0.000808169 -0.001062316 2 1 -0.000020184 0.000186817 -0.000253130 3 1 -0.000008743 -0.000290459 -0.000272652 4 6 0.000290236 -0.000076442 0.000665596 5 1 0.000031588 0.000056972 0.000196863 6 6 0.000290387 0.000078206 0.000666716 7 1 0.000031795 -0.000056898 0.000197154 8 6 -0.000051642 0.000807974 -0.001061879 9 1 -0.000019346 -0.000187002 -0.000253077 10 1 -0.000010205 0.000290427 -0.000272711 11 6 -0.000200172 -0.000051122 0.000508012 12 1 -0.000118225 0.000028418 0.000126763 13 1 0.000074951 0.000024607 0.000090793 14 6 -0.000199513 0.000049830 0.000506885 15 1 0.000074916 -0.000024090 0.000090566 16 1 -0.000117817 -0.000029068 0.000126414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062316 RMS 0.000351425 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 = 0.066025446 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 = 5.21020 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094281 -1.399548 0.340262 2 1 0 0.111909 -2.472491 0.073835 3 1 0 0.179408 -1.356281 1.447283 4 6 0 1.256542 -0.666268 -0.264726 5 1 0 2.057506 -1.264902 -0.682359 6 6 0 1.253517 0.671891 -0.264749 7 1 0 2.051771 1.274119 -0.682410 8 6 0 0.088016 1.399963 0.340293 9 1 0 0.100776 2.472948 0.073747 10 1 0 0.173526 1.357210 1.447308 11 6 0 -1.243415 -0.773417 -0.098796 12 1 0 -1.482763 -1.131735 -1.119035 13 1 0 -2.051773 -1.150140 0.554218 14 6 0 -1.246968 0.767820 -0.098425 15 1 0 -2.056734 1.140493 0.555172 16 1 0 -1.488489 1.125507 -1.118371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105668 0.000000 3 H 1.111132 1.771113 0.000000 4 C 1.501519 2.165006 2.137127 0.000000 5 H 2.217686 2.411524 2.840946 1.083662 0.000000 6 C 2.449638 3.362298 2.863259 1.338163 2.138215 7 H 3.467869 4.286263 3.867860 2.138212 2.539027 8 C 2.799518 3.881684 2.971644 2.449655 3.467883 9 H 3.881661 4.945452 4.068880 3.362296 4.286258 10 H 2.971791 4.069009 2.713498 2.863292 3.867858 11 C 1.540858 2.180266 2.180485 2.507747 3.387946 12 H 2.165257 2.400737 3.065815 2.906939 3.569582 13 H 2.171067 2.580872 2.412101 3.442347 4.292839 14 C 2.586287 3.517931 2.989243 2.889953 3.923326 15 H 3.335395 4.241268 3.468440 3.861919 4.923858 16 H 3.317932 4.114392 3.940018 3.387383 4.298633 6 7 8 9 10 6 C 0.000000 7 H 1.083664 0.000000 8 C 1.501518 2.217677 0.000000 9 H 2.164994 2.411503 1.105670 0.000000 10 H 2.137096 2.840846 1.111136 1.771111 0.000000 11 C 2.889831 3.923169 2.586327 3.517883 2.989603 12 H 3.386754 4.297872 3.317602 4.113887 3.940083 13 H 3.862053 4.923957 3.335789 4.241590 3.469347 14 C 2.507846 3.388075 1.540864 2.180256 2.180476 15 H 3.442328 4.292934 2.171049 2.581096 2.411832 16 H 2.907411 3.570096 2.165270 2.400522 3.065728 11 12 13 14 15 11 C 0.000000 12 H 1.107505 0.000000 13 H 1.105346 1.767452 0.000000 14 C 1.541241 2.169229 2.179960 0.000000 15 H 2.179957 2.880179 2.290638 1.105348 0.000000 16 H 2.169218 2.257250 2.879829 1.107503 1.767448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296571 4.6038766 2.6098638 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376295628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165857057902E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.000012672 -0.000482539 -0.000597303 2 1 -0.000010394 0.000206377 -0.000126915 3 1 -0.000012508 -0.000177255 -0.000252951 4 6 0.000135124 -0.000085220 0.000405526 5 1 -0.000016829 0.000045839 0.000130896 6 6 0.000134927 0.000086054 0.000405994 7 1 -0.000016686 -0.000045971 0.000131034 8 6 -0.000014780 0.000482477 -0.000597085 9 1 -0.000009448 -0.000206438 -0.000126874 10 1 -0.000013394 0.000177173 -0.000252956 11 6 -0.000086722 -0.000060881 0.000298621 12 1 -0.000058832 0.000022147 0.000102961 13 1 0.000063728 0.000018648 0.000039159 14 6 -0.000086578 0.000060280 0.000298100 15 1 0.000063663 -0.000018243 0.000039085 16 1 -0.000058600 -0.000022446 0.000102707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597303 RMS 0.000211581 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 = 0.109178538 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 0.093367 -1.408280 0.326685 2 1 0 0.109143 -2.474250 0.031683 3 1 0 0.180012 -1.394987 1.434467 4 6 0 1.260149 -0.666097 -0.256833 5 1 0 2.071570 -1.261757 -0.659578 6 6 0 1.257129 0.671738 -0.256849 7 1 0 2.065856 1.271041 -0.659614 8 6 0 0.087061 1.408691 0.326718 9 1 0 0.097997 2.474691 0.031597 10 1 0 0.173947 1.395921 1.434490 11 6 0 -1.245937 -0.773255 -0.092640 12 1 0 -1.501747 -1.129758 -1.109691 13 1 0 -2.046485 -1.148210 0.571442 14 6 0 -1.249483 0.767647 -0.092276 15 1 0 -2.051430 1.138595 0.572372 16 1 0 -1.507442 1.123433 -1.109033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106149 0.000000 3 H 1.111245 1.771336 0.000000 4 C 1.500904 2.162748 2.135058 0.000000 5 H 2.215281 2.408133 2.825025 1.084167 0.000000 6 C 2.453840 3.361304 2.879597 1.337838 2.136331 7 H 3.470196 4.281801 3.879340 2.136327 2.532804 8 C 2.816979 3.894197 3.016017 2.453857 3.470209 9 H 3.894170 4.948953 4.116938 3.361299 4.281793 10 H 3.016168 4.117073 2.790915 2.879640 3.879349 11 C 1.540398 2.178321 2.179894 2.513745 3.400869 12 H 2.164518 2.388589 3.061274 2.927528 3.603973 13 H 2.169449 2.587751 2.400625 3.442718 4.299614 14 C 2.591030 3.517261 3.008552 2.894988 3.933155 15 H 3.338725 4.244180 3.484476 3.861482 4.927324 16 H 3.321663 4.105838 3.957187 3.404148 4.324404 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215271 0.000000 9 H 2.162735 2.408114 1.106151 0.000000 10 H 2.135030 2.824922 1.111248 1.771334 0.000000 11 C 2.894876 3.933011 2.591069 3.517207 3.008907 12 H 3.403545 4.323678 3.321341 4.105334 3.957254 13 H 3.861624 4.927435 3.339110 4.244484 3.485365 14 C 2.513839 3.400993 1.540404 2.178313 2.179885 15 H 3.442691 4.299694 2.169433 2.587977 2.400368 16 H 2.927985 3.604473 2.164531 2.388382 3.061181 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105655 1.767283 0.000000 14 C 1.540906 2.167698 2.178587 0.000000 15 H 2.178584 2.876962 2.286810 1.105657 0.000000 16 H 2.167686 2.253198 2.876617 1.107665 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): 4.6174298 4.6014121 2.5921905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309056002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175963970159E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016896 -0.000211388 -0.000190250 2 1 -0.000002305 0.000219705 -0.000015128 3 1 -0.000015677 -0.000075307 -0.000233843 4 6 0.000011386 -0.000092939 0.000175617 5 1 -0.000055179 0.000036290 0.000072211 6 6 0.000010989 0.000093071 0.000175675 7 1 -0.000055070 -0.000036587 0.000072258 8 6 0.000016038 0.000211514 -0.000190249 9 1 -0.000001296 -0.000219748 -0.000015108 10 1 -0.000016058 0.000075223 -0.000233889 11 6 0.000001582 -0.000068647 0.000115765 12 1 -0.000008415 0.000016715 0.000080628 13 1 0.000052047 0.000013552 -0.000005031 14 6 0.000001349 0.000068570 0.000115815 15 1 0.000052034 -0.000013281 -0.000005000 16 1 -0.000008321 -0.000016744 0.000080529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233889 RMS 0.000105551 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 = 0.228027933 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 0.373605 -1.414374 0.518578 2 1 0 0.250306 -2.483405 0.408813 3 1 0 0.026066 -1.036210 1.475322 4 6 0 1.233732 -0.708716 -0.278435 5 1 0 1.817624 -1.216218 -1.046289 6 6 0 1.230326 0.714064 -0.278611 7 1 0 1.811598 1.224155 -1.046730 8 6 0 0.366959 1.415859 0.518409 9 1 0 0.238804 2.484316 0.408434 10 1 0 0.021810 1.036396 1.475527 11 6 0 -1.497712 -0.686778 -0.256591 12 1 0 -1.306206 -1.248121 -1.163545 13 1 0 -1.997369 -1.254466 0.518793 14 6 0 -1.500879 0.680385 -0.255927 15 1 0 -2.003324 1.244853 0.520039 16 1 0 -1.312480 1.243470 -1.162478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081701 0.000000 3 H 1.085887 1.811656 0.000000 4 C 1.368576 2.142185 2.154384 0.000000 5 H 2.138520 2.485875 3.098485 1.089995 0.000000 6 C 2.428935 3.414205 2.754992 1.422784 2.158758 7 H 3.388192 4.278112 3.828593 2.158749 2.440380 8 C 2.830241 3.902547 2.654154 2.429007 3.388295 9 H 3.902574 4.967734 3.684781 3.414252 4.278182 10 H 2.654390 3.684981 2.072610 2.755095 3.828678 11 C 2.152234 2.593492 2.333136 2.731619 3.448969 12 H 2.383054 2.533963 2.963692 2.743294 3.126193 13 H 2.376360 2.564065 2.248749 3.372451 4.123726 14 C 2.915744 3.676696 2.876713 3.067279 3.903106 15 H 3.566691 4.357881 3.199099 3.864262 4.807276 16 H 3.568329 4.335995 3.734520 3.328026 3.982602 6 7 8 9 10 6 C 0.000000 7 H 1.089990 0.000000 8 C 1.368634 2.138549 0.000000 9 H 2.142181 2.485797 1.081720 0.000000 10 H 2.154392 3.098447 1.085907 1.811697 0.000000 11 C 3.066763 3.902245 2.915253 3.676082 2.877240 12 H 3.326751 3.980766 3.567245 4.334657 3.734614 13 H 3.863803 4.806522 3.566606 4.357882 3.200074 14 C 2.731507 3.448704 2.151589 2.592689 2.333079 15 H 3.372843 4.124176 2.376444 2.564344 2.248906 16 H 2.743603 3.126282 2.382354 2.532576 2.963491 11 12 13 14 15 11 C 0.000000 12 H 1.083672 0.000000 13 H 1.083120 1.818793 0.000000 14 C 1.367166 2.140280 2.142508 0.000000 15 H 2.142428 3.087936 2.499327 1.083143 0.000000 16 H 2.140280 2.491599 3.087950 1.083695 1.818827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834307 3.8274191 2.4373434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9256294124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000877 0.000001 -0.002919 Rot= 0.999999 -0.000004 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) = 0.111876956352 A.U. after 17 cycles NFock= 16 Conv=0.68D-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=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.08D-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=2.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010087210 -0.003777742 0.003817757 2 1 0.000424763 -0.000211399 0.000276812 3 1 -0.000483293 0.000059447 -0.000607325 4 6 -0.000155357 -0.002580092 0.000622654 5 1 -0.000231217 0.000161447 -0.000290648 6 6 -0.000179632 0.002600146 0.000640126 7 1 -0.000229352 -0.000162038 -0.000289475 8 6 0.010117717 0.003816861 0.003812222 9 1 0.000420630 0.000210397 0.000279617 10 1 -0.000492154 -0.000064372 -0.000618481 11 6 -0.010440651 0.002407988 -0.004161671 12 1 0.000357890 -0.000024534 0.000288481 13 1 0.000444847 -0.000016468 0.000057065 14 6 -0.010453576 -0.002464932 -0.004173278 15 1 0.000455215 0.000023200 0.000055582 16 1 0.000356961 0.000022091 0.000290563 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453576 RMS 0.003367223 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 = 0.000022913 at pt 19 Maximum DWI gradient std dev = 0.032874047 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 0.390756 -1.420403 0.524310 2 1 0 0.259695 -2.488136 0.414463 3 1 0 0.016037 -1.034320 1.467173 4 6 0 1.233157 -0.713360 -0.277061 5 1 0 1.813836 -1.213643 -1.052288 6 6 0 1.229739 0.718725 -0.277226 7 1 0 1.807860 1.221578 -1.052699 8 6 0 0.384140 1.421973 0.524146 9 1 0 0.248160 2.489084 0.414135 10 1 0 0.011649 1.034384 1.467291 11 6 0 -1.515021 -0.681784 -0.263459 12 1 0 -1.299568 -1.250210 -1.160361 13 1 0 -1.990892 -1.256481 0.521377 14 6 0 -1.518198 0.675290 -0.262824 15 1 0 -1.996755 1.246956 0.522611 16 1 0 -1.305838 1.245539 -1.159320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081341 0.000000 3 H 1.085572 1.811394 0.000000 4 C 1.360788 2.139081 2.150989 0.000000 5 H 2.133909 2.488182 3.100311 1.090160 0.000000 6 C 2.433561 3.421020 2.754845 1.432089 2.162392 7 H 3.387507 4.279178 3.827462 2.162379 2.435229 8 C 2.842383 3.913626 2.656723 2.433600 3.387573 9 H 3.913638 4.977234 3.684719 3.421055 4.279244 10 H 2.656862 3.684850 2.068709 2.754896 3.827504 11 C 2.190462 2.621469 2.337415 2.748393 3.462140 12 H 2.392546 2.538470 2.946414 2.735529 3.115493 13 H 2.387284 2.567790 2.229719 3.365557 4.117549 14 C 2.942043 3.691461 2.875680 3.081965 3.910725 15 H 3.579807 4.365109 3.185553 3.861949 4.801611 16 H 3.580543 4.343734 3.720696 3.325983 3.973840 6 7 8 9 10 6 C 0.000000 7 H 1.090158 0.000000 8 C 1.360806 2.133912 0.000000 9 H 2.139077 2.488140 1.081351 0.000000 10 H 2.150982 3.100285 1.085586 1.811416 0.000000 11 C 3.081448 3.909888 2.941586 3.690847 2.876013 12 H 3.324759 3.972082 3.579524 4.342444 3.720647 13 H 3.861563 4.800939 3.579790 4.365102 3.186375 14 C 2.748318 3.461935 2.189919 2.620714 2.337238 15 H 3.365863 4.117930 2.387320 2.567936 2.229641 16 H 2.735831 3.115616 2.391906 2.537139 2.946090 11 12 13 14 15 11 C 0.000000 12 H 1.083494 0.000000 13 H 1.082912 1.818299 0.000000 14 C 1.357078 2.135631 2.137791 0.000000 15 H 2.137760 3.091004 2.503444 1.082926 0.000000 16 H 2.135627 2.495757 3.090978 1.083506 1.818313 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606930 3.7812471 2.4149578 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312645970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000353 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109542672443 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015325597 -0.005852137 0.005791110 2 1 0.000834159 -0.000401004 0.000504730 3 1 -0.000630131 0.000048181 -0.000717708 4 6 -0.000034019 -0.003468250 0.000850604 5 1 -0.000278121 0.000218337 -0.000430892 6 6 -0.000039762 0.003472596 0.000851603 7 1 -0.000275714 -0.000219347 -0.000430240 8 6 0.015322989 0.005928653 0.005800680 9 1 0.000832717 0.000404910 0.000506101 10 1 -0.000631958 -0.000052556 -0.000720997 11 6 -0.016022731 0.003336337 -0.006361288 12 1 0.000377547 -0.000084934 0.000285246 13 1 0.000433521 -0.000087248 0.000080849 14 6 -0.016026709 -0.003417745 -0.006373238 15 1 0.000433432 0.000088987 0.000078737 16 1 0.000379184 0.000085222 0.000284705 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026709 RMS 0.005112926 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 = 0.000017218 at pt 45 Maximum DWI gradient std dev = 0.020717996 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407720 -1.426847 0.530545 2 1 0 0.271990 -2.493737 0.421539 3 1 0 0.008226 -1.033717 1.459932 4 6 0 1.233142 -0.717138 -0.276098 5 1 0 1.810807 -1.211076 -1.057890 6 6 0 1.229716 0.722507 -0.276261 7 1 0 1.804857 1.218998 -1.058295 8 6 0 0.401099 1.428501 0.530389 9 1 0 0.260433 2.494742 0.421222 10 1 0 0.003818 1.033725 1.460037 11 6 0 -1.532741 -0.678003 -0.270476 12 1 0 -1.295577 -1.251994 -1.158108 13 1 0 -1.987061 -1.258278 0.522740 14 6 0 -1.535920 0.671419 -0.269852 15 1 0 -1.992943 1.248770 0.523957 16 1 0 -1.301829 1.247329 -1.157070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080999 0.000000 3 H 1.085314 1.810936 0.000000 4 C 1.354873 2.137010 2.148125 0.000000 5 H 2.130337 2.490358 3.101642 1.090354 0.000000 6 C 2.438511 3.427592 2.755127 1.439649 2.165030 7 H 3.387758 4.280653 3.826758 2.165020 2.430082 8 C 2.855356 3.925871 2.660999 2.438541 3.387812 9 H 3.925877 4.988492 3.686808 3.427622 4.280715 10 H 2.661110 3.686920 2.067447 2.755162 3.826787 11 C 2.228855 2.651948 2.344232 2.766166 3.476133 12 H 2.404859 2.548425 2.932862 2.731013 3.108269 13 H 2.400720 2.576803 2.215836 3.361649 4.113930 14 C 2.970033 3.710090 2.878199 3.097715 3.919869 15 H 3.594740 4.375702 3.176551 3.861672 4.798083 16 H 3.594694 4.354823 3.710542 3.325857 3.967631 6 7 8 9 10 6 C 0.000000 7 H 1.090352 0.000000 8 C 1.354886 2.130339 0.000000 9 H 2.137009 2.490329 1.081007 0.000000 10 H 2.148118 3.101622 1.085323 1.810956 0.000000 11 C 3.097197 3.919035 2.969593 3.709479 2.878489 12 H 3.324667 3.965912 3.593715 4.353560 3.710474 13 H 3.861291 4.797417 3.594739 4.375694 3.177326 14 C 2.766115 3.475957 2.228363 2.651221 2.344050 15 H 3.361969 4.114328 2.400789 2.576957 2.215750 16 H 2.731297 3.108385 2.404227 2.547099 2.932506 11 12 13 14 15 11 C 0.000000 12 H 1.083330 0.000000 13 H 1.082736 1.817537 0.000000 14 C 1.349426 2.132202 2.134353 0.000000 15 H 2.134329 3.093458 2.507055 1.082745 0.000000 16 H 2.132199 2.499331 3.093440 1.083341 1.817551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353095 3.7316035 2.3907694 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975119054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106579117061 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-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 0.017291384 -0.006960821 0.006926807 2 1 0.001227314 -0.000536185 0.000697134 3 1 -0.000502412 -0.000058640 -0.000662434 4 6 0.000421542 -0.003228835 0.000642695 5 1 -0.000231100 0.000233917 -0.000448671 6 6 0.000415733 0.003234686 0.000644849 7 1 -0.000228939 -0.000234948 -0.000448174 8 6 0.017284708 0.007046065 0.006934167 9 1 0.001225242 0.000541967 0.000698004 10 1 -0.000504266 0.000054883 -0.000663610 11 6 -0.018579015 0.002798149 -0.007352130 12 1 0.000177446 -0.000094723 0.000199446 13 1 0.000205051 -0.000098516 -0.000001762 14 6 -0.018585124 -0.002890815 -0.007362677 15 1 0.000203348 0.000099501 -0.000003166 16 1 0.000179087 0.000094314 0.000199521 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585124 RMS 0.005837837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010743 at pt 45 Maximum DWI gradient std dev = 0.011149014 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 0.424422 -1.433549 0.537144 2 1 0 0.287504 -2.500152 0.430020 3 1 0 0.003114 -1.034624 1.454026 4 6 0 1.233610 -0.720129 -0.275484 5 1 0 1.808685 -1.208592 -1.062903 6 6 0 1.230178 0.725504 -0.275644 7 1 0 1.802758 1.216504 -1.063302 8 6 0 0.417794 1.435284 0.536994 9 1 0 0.275923 2.501230 0.429712 10 1 0 -0.001314 1.034593 1.454123 11 6 0 -1.550732 -0.675312 -0.277577 12 1 0 -1.294627 -1.253496 -1.156961 13 1 0 -1.986391 -1.259806 0.522709 14 6 0 -1.553916 0.668640 -0.276962 15 1 0 -1.992297 1.250300 0.523910 16 1 0 -1.300864 1.248825 -1.155923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080677 0.000000 3 H 1.085041 1.810314 0.000000 4 C 1.350598 2.135727 2.145747 0.000000 5 H 2.127660 2.492176 3.102464 1.090567 0.000000 6 C 2.443640 3.433869 2.755993 1.445638 2.166835 7 H 3.388807 4.282468 3.826648 2.166826 2.425103 8 C 2.868841 3.939045 2.667087 2.443662 3.388854 9 H 3.939046 5.001395 3.691329 3.433893 4.282527 10 H 2.667176 3.691426 2.069222 2.756016 3.826668 11 C 2.267141 2.685115 2.354143 2.784703 3.490961 12 H 2.420236 2.564332 2.923917 2.730104 3.105062 13 H 2.417109 2.591842 2.208209 3.361067 4.113319 14 C 2.999298 3.732544 2.884747 3.114319 3.930494 15 H 3.611614 4.390011 3.172958 3.863690 4.797039 16 H 3.610847 4.369549 3.704906 3.327989 3.964447 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 C 1.350606 2.127660 0.000000 9 H 2.135728 2.492156 1.080684 0.000000 10 H 2.145740 3.102450 1.085048 1.810332 0.000000 11 C 3.113800 3.929660 2.998873 3.731936 2.885006 12 H 3.326831 3.962761 3.609905 4.368310 3.704831 13 H 3.863307 4.796373 3.611623 4.390001 3.173694 14 C 2.784675 3.490809 2.266695 2.684415 2.353965 15 H 3.361405 4.113737 2.417215 2.592011 2.208131 16 H 2.730371 3.105172 2.419611 2.563008 2.923536 11 12 13 14 15 11 C 0.000000 12 H 1.083146 0.000000 13 H 1.082538 1.816554 0.000000 14 C 1.343956 2.129844 2.131997 0.000000 15 H 2.131981 3.095330 2.510113 1.082545 0.000000 16 H 2.129843 2.502330 3.095317 1.083154 1.816568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079506 3.6790968 2.3651154 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271910690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.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) = 0.103396590675 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017523397 -0.007244363 0.007296021 2 1 0.001539654 -0.000612096 0.000827791 3 1 -0.000292097 -0.000182520 -0.000527486 4 6 0.000808373 -0.002650916 0.000420651 5 1 -0.000156458 0.000227335 -0.000408390 6 6 0.000804788 0.002657393 0.000422871 7 1 -0.000154486 -0.000228104 -0.000407981 8 6 0.017513228 0.007330308 0.007303017 9 1 0.001537348 0.000619366 0.000828383 10 1 -0.000293787 0.000180189 -0.000528224 11 6 -0.019254659 0.002040850 -0.007591462 12 1 -0.000078786 -0.000087997 0.000087846 13 1 -0.000077201 -0.000093688 -0.000104997 14 6 -0.019262561 -0.002135603 -0.007599855 15 1 -0.000079366 0.000093185 -0.000106310 16 1 -0.000077386 0.000086660 0.000088125 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262561 RMS 0.005979914 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 = 0.007655310 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 0.440850 -1.440288 0.543906 2 1 0 0.306021 -2.507157 0.439662 3 1 0 0.000512 -1.036955 1.449516 4 6 0 1.234427 -0.722486 -0.275089 5 1 0 1.807392 -1.206202 -1.067286 6 6 0 1.230992 0.727867 -0.275247 7 1 0 1.801486 1.214108 -1.067681 8 6 0 0.434211 1.442104 0.543762 9 1 0 0.294414 2.508322 0.439359 10 1 0 -0.003934 1.036902 1.449608 11 6 0 -1.568838 -0.673410 -0.284693 12 1 0 -1.296548 -1.254755 -1.156876 13 1 0 -1.988715 -1.261107 0.521390 14 6 0 -1.572028 0.666649 -0.284086 15 1 0 -1.994646 1.251588 0.522577 16 1 0 -1.302771 1.250066 -1.155835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.084760 1.809595 0.000000 4 C 1.347500 2.134914 2.143758 0.000000 5 H 2.125599 2.493490 3.102862 1.090801 0.000000 6 C 2.448720 3.439774 2.757442 1.450357 2.167991 7 H 3.390333 4.284426 3.827149 2.167984 2.420317 8 C 2.882399 3.952711 2.674737 2.448737 3.390372 9 H 3.952707 5.015492 3.698079 3.439794 4.284481 10 H 2.674808 3.698164 2.073862 2.757456 3.827163 11 C 2.305108 2.720737 2.366961 2.803711 3.506457 12 H 2.438367 2.585666 2.919431 2.732525 3.105612 13 H 2.436267 2.612495 2.206509 3.363501 4.115499 14 C 3.029263 3.758181 2.894913 3.131448 3.942265 15 H 3.630192 4.407732 3.174476 3.867836 4.798321 16 H 3.628683 4.387544 3.703629 3.332274 3.964115 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 C 1.347506 2.125599 0.000000 9 H 2.134915 2.493477 1.080401 0.000000 10 H 2.143752 3.102852 1.084766 1.809611 0.000000 11 C 3.130929 3.941431 3.028852 3.757576 2.895150 12 H 3.331143 3.962455 3.627774 4.386328 3.703553 13 H 3.867449 4.797651 3.630209 4.407721 3.175183 14 C 2.803703 3.506327 2.304704 2.720062 2.366791 15 H 3.363860 4.115938 2.436410 2.612681 2.206448 16 H 2.732779 3.105716 2.437749 2.584347 2.919033 11 12 13 14 15 11 C 0.000000 12 H 1.082961 0.000000 13 H 1.082338 1.815410 0.000000 14 C 1.340064 2.128249 2.130414 0.000000 15 H 2.130403 3.096717 2.512702 1.082342 0.000000 16 H 2.128248 2.504828 3.096707 1.082969 1.815423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797943 3.6248060 2.3385864 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302220478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216488574 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016872063 -0.007001595 0.007166157 2 1 0.001751893 -0.000634875 0.000895623 3 1 -0.000086378 -0.000289876 -0.000377310 4 6 0.001063643 -0.002054149 0.000274129 5 1 -0.000083713 0.000211275 -0.000346117 6 6 0.001062083 0.002060987 0.000276458 7 1 -0.000081927 -0.000211732 -0.000345746 8 6 0.016860276 0.007083910 0.007172408 9 1 0.001749583 0.000643173 0.000896029 10 1 -0.000088092 0.000288818 -0.000377753 11 6 -0.018864366 0.001401313 -0.007402058 12 1 -0.000310175 -0.000075416 -0.000014825 13 1 -0.000330389 -0.000082720 -0.000196372 14 6 -0.018872798 -0.001493330 -0.007408649 15 1 -0.000332614 0.000080990 -0.000197502 16 1 -0.000309090 0.000073227 -0.000014471 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872798 RMS 0.005805188 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= -0.0001486681 Current lowest Hessian eigenvalue = 0.0000209417 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003506 at pt 34 Maximum DWI gradient std dev = 0.005490423 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 0.457016 -1.446911 0.550695 2 1 0 0.327177 -2.514519 0.450176 3 1 0 0.000098 -1.040544 1.446333 4 6 0 1.235502 -0.724342 -0.274813 5 1 0 1.806815 -1.203903 -1.071065 6 6 0 1.232065 0.729730 -0.274969 7 1 0 1.800929 1.211805 -1.071456 8 6 0 0.450365 1.448805 0.550557 9 1 0 0.315543 2.515784 0.449877 10 1 0 -0.004368 1.040482 1.446423 11 6 0 -1.586966 -0.672057 -0.291780 12 1 0 -1.300998 -1.255808 -1.157741 13 1 0 -1.993710 -1.262221 0.518959 14 6 0 -1.590163 0.665208 -0.291179 15 1 0 -1.999667 1.252676 0.520134 16 1 0 -1.307211 1.251092 -1.156696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080161 0.000000 3 H 1.084470 1.808843 0.000000 4 C 1.345217 2.134337 2.142090 0.000000 5 H 2.123938 2.494236 3.102935 1.091052 0.000000 6 C 2.453607 3.445258 2.759437 1.454076 2.168649 7 H 3.392086 4.286350 3.828228 2.168643 2.415716 8 C 2.895724 3.966509 2.683657 2.453619 3.392120 9 H 3.966501 5.030316 3.706737 3.445274 4.286400 10 H 2.683715 3.706813 2.081031 2.759444 3.828236 11 C 2.342653 2.758461 2.382350 2.823003 3.522484 12 H 2.458838 2.611647 2.918970 2.737854 3.109455 13 H 2.457880 2.638085 2.210075 3.368560 4.120141 14 C 3.059532 3.786352 2.908172 3.148888 3.954903 15 H 3.650204 4.428414 3.180528 3.873868 4.801666 16 H 3.647862 4.408297 3.706266 3.338479 3.966294 6 7 8 9 10 6 C 0.000000 7 H 1.091051 0.000000 8 C 1.345221 2.123939 0.000000 9 H 2.134340 2.494230 1.080165 0.000000 10 H 2.142084 3.102927 1.084475 1.808857 0.000000 11 C 3.148369 3.954069 3.059135 3.785753 2.908394 12 H 3.337372 3.964657 3.646983 4.407101 3.706193 13 H 3.873476 4.800990 3.650228 4.428402 3.181212 14 C 2.823013 3.522372 2.342285 2.757809 2.382192 15 H 3.368940 4.120601 2.458059 2.638291 2.210036 16 H 2.738099 3.109556 2.458226 2.610336 2.918559 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.082143 1.814170 0.000000 14 C 1.337269 2.127169 2.129356 0.000000 15 H 2.129348 3.097723 2.514904 1.082146 0.000000 16 H 2.127168 2.506907 3.097716 1.082794 1.814182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517071 3.5695553 2.3116199 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151697634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971562694926E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015795565 -0.006466962 0.006749952 2 1 0.001864875 -0.000616642 0.000909470 3 1 0.000079027 -0.000367101 -0.000242205 4 6 0.001209007 -0.001546544 0.000203519 5 1 -0.000024365 0.000192084 -0.000281752 6 6 0.001208944 0.001553463 0.000205929 7 1 -0.000022755 -0.000192264 -0.000281394 8 6 0.015783343 0.006543603 0.006755311 9 1 0.001862727 0.000625499 0.000909752 10 1 0.000077267 0.000367046 -0.000242451 11 6 -0.017903802 0.000941707 -0.006982420 12 1 -0.000484695 -0.000062035 -0.000095269 13 1 -0.000523707 -0.000070608 -0.000262535 14 6 -0.017911729 -0.001028436 -0.006987524 15 1 -0.000525805 0.000067970 -0.000263474 16 1 -0.000483896 0.000059221 -0.000094907 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911729 RMS 0.005466493 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 = 0.004117667 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 0.472944 -1.453322 0.557427 2 1 0 0.350529 -2.522022 0.461277 3 1 0 0.001507 -1.045185 1.444334 4 6 0 1.236778 -0.725807 -0.274586 5 1 0 1.806834 -1.201683 -1.074303 6 6 0 1.233341 0.731202 -0.274740 7 1 0 1.800967 1.209585 -1.074690 8 6 0 0.466281 1.455294 0.557294 9 1 0 0.338869 2.523398 0.460980 10 1 0 -0.002980 1.045126 1.444422 11 6 0 -1.605075 -0.671078 -0.298812 12 1 0 -1.307573 -1.256691 -1.159415 13 1 0 -2.001001 -1.263182 0.515614 14 6 0 -1.608280 0.664141 -0.298215 15 1 0 -2.006984 1.253599 0.516777 16 1 0 -1.313777 1.251940 -1.158366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079977 0.000000 3 H 1.084174 1.808111 0.000000 4 C 1.343490 2.133851 2.140696 0.000000 5 H 2.122529 2.494419 3.102778 1.091316 0.000000 6 C 2.458221 3.450296 2.761916 1.457013 2.168926 7 H 3.393895 4.288106 3.829820 2.168921 2.411275 8 C 2.908623 3.980158 2.693557 2.458229 3.393924 9 H 3.980148 5.045433 3.716932 3.450309 4.288152 10 H 2.693605 3.717000 2.090316 2.761918 3.829825 11 C 2.379751 2.797877 2.399921 2.842483 3.538934 12 H 2.481219 2.641402 2.921974 2.745629 3.116055 13 H 2.481594 2.667832 2.218126 3.375855 4.126891 14 C 3.089865 3.816463 2.923984 3.166523 3.968201 15 H 3.671392 4.451546 3.190424 3.881533 4.806783 16 H 3.668073 4.431247 3.712250 3.346323 3.970585 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343492 2.122529 0.000000 9 H 2.133854 2.494417 1.079980 0.000000 10 H 2.140691 3.102772 1.084177 1.808123 0.000000 11 C 3.166003 3.967367 3.089480 3.815872 2.924197 12 H 3.345237 3.968969 3.667221 4.430071 3.712181 13 H 3.881134 4.806101 3.671421 4.451535 3.191090 14 C 2.842509 3.538839 2.379415 2.797249 2.399775 15 H 3.376256 4.127371 2.481806 2.668057 2.218112 16 H 2.745866 3.116156 2.480615 2.640101 2.921553 11 12 13 14 15 11 C 0.000000 12 H 1.082631 0.000000 13 H 1.081959 1.812900 0.000000 14 C 1.335223 2.126426 2.128643 0.000000 15 H 2.128637 3.098444 2.516789 1.081960 0.000000 16 H 2.126425 2.508639 3.098439 1.082636 1.812910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242669 3.5139181 2.2845110 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886876384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942779672320E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014534820 -0.005799452 0.006193928 2 1 0.001890928 -0.000570276 0.000882276 3 1 0.000197858 -0.000412623 -0.000133122 4 6 0.001284175 -0.001145459 0.000184068 5 1 0.000019209 0.000172593 -0.000224517 6 6 0.001285084 0.001152292 0.000186496 7 1 0.000020652 -0.000172558 -0.000224163 8 6 0.014522904 0.005869583 0.006198380 9 1 0.001889039 0.000579283 0.000882468 10 1 0.000196074 0.000413283 -0.000133235 11 6 -0.016663561 0.000629440 -0.006450423 12 1 -0.000598487 -0.000049712 -0.000151301 13 1 -0.000654234 -0.000059039 -0.000302414 14 6 -0.016670438 -0.000709682 -0.006454307 15 1 -0.000656117 0.000055804 -0.000303174 16 1 -0.000597907 0.000046521 -0.000150960 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670438 RMS 0.005050970 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 = 0.003251782 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 0.488665 -1.459467 0.564058 2 1 0 0.375614 -2.529481 0.472712 3 1 0 0.004414 -1.050667 1.443356 4 6 0 1.238232 -0.726967 -0.274360 5 1 0 1.807337 -1.199530 -1.077085 6 6 0 1.234797 0.732369 -0.274511 7 1 0 1.801488 1.207433 -1.077467 8 6 0 0.481988 1.461515 0.563929 9 1 0 0.363930 2.530976 0.472418 10 1 0 -0.000096 1.050618 1.443444 11 6 0 -1.623159 -0.670355 -0.305776 12 1 0 -1.315882 -1.257435 -1.161758 13 1 0 -2.010238 -1.264014 0.511540 14 6 0 -1.626370 0.663332 -0.305183 15 1 0 -2.016244 1.254385 0.512694 16 1 0 -1.322080 1.252640 -1.160705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079840 0.000000 3 H 1.083873 1.807438 0.000000 4 C 1.342145 2.133374 2.139541 0.000000 5 H 2.121277 2.494088 3.102469 1.091588 0.000000 6 C 2.462531 3.454881 2.764801 1.459340 2.168908 7 H 3.395654 4.289604 3.831845 2.168903 2.406971 8 C 2.920990 3.993456 2.704168 2.462537 3.395679 9 H 3.993444 5.060471 3.728289 3.454891 4.289646 10 H 2.704207 3.728349 2.101289 2.764799 3.831847 11 C 2.416425 2.838571 2.419317 2.862124 3.555735 12 H 2.505124 2.674089 2.927892 2.755426 3.124904 13 H 2.507085 2.700964 2.229937 3.385058 4.135429 14 C 3.120133 3.848001 2.941876 3.184310 3.982014 15 H 3.693535 4.476631 3.203507 3.890608 4.813406 16 H 3.689056 4.455857 3.721014 3.355541 3.976605 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342147 2.121278 0.000000 9 H 2.133378 2.494089 1.079842 0.000000 10 H 2.139536 3.102465 1.083876 1.807448 0.000000 11 C 3.183792 3.981182 3.119760 3.847419 2.942083 12 H 3.354473 3.975006 3.688227 4.454700 3.720951 13 H 3.890202 4.812717 3.693568 4.476622 3.204159 14 C 2.862165 3.555655 2.416118 2.837966 2.419184 15 H 3.385478 4.135927 2.507328 2.701210 2.229948 16 H 2.755657 3.125004 2.504527 2.672801 2.927465 11 12 13 14 15 11 C 0.000000 12 H 1.082491 0.000000 13 H 1.081788 1.811657 0.000000 14 C 1.333691 2.125904 2.128157 0.000000 15 H 2.128153 3.098957 2.518406 1.081789 0.000000 16 H 2.125904 2.510083 3.098954 1.082495 1.811665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978254 3.4582560 2.2574394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9555223151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916127754843E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013217956 -0.005094369 0.005586735 2 1 0.001846944 -0.000507106 0.000826905 3 1 0.000276471 -0.000430273 -0.000050556 4 6 0.001320662 -0.000839658 0.000193222 5 1 0.000048506 0.000153865 -0.000177417 6 6 0.001322120 0.000846347 0.000195597 7 1 0.000049790 -0.000153677 -0.000177069 8 6 0.013206803 0.005157827 0.005590337 9 1 0.001845361 0.000515899 0.000827037 10 1 0.000274699 0.000431410 -0.000050587 11 6 -0.015310221 0.000420458 -0.005874475 12 1 -0.000660124 -0.000039019 -0.000185727 13 1 -0.000730884 -0.000048439 -0.000320312 14 6 -0.015315869 -0.000493794 -0.005877361 15 1 -0.000732516 0.000044866 -0.000320914 16 1 -0.000659698 0.000035663 -0.000185416 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315869 RMS 0.004607893 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 = 0.002726835 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 0.504208 -1.465318 0.570569 2 1 0 0.401977 -2.536744 0.484268 3 1 0 0.008567 -1.056785 1.443249 4 6 0 1.239867 -0.727886 -0.274105 5 1 0 1.808226 -1.197435 -1.079499 6 6 0 1.236434 0.733296 -0.274254 7 1 0 1.802394 1.205342 -1.079876 8 6 0 0.497518 1.467440 0.570444 9 1 0 0.390271 2.538363 0.483975 10 1 0 0.004031 1.056754 1.443338 11 6 0 -1.641233 -0.669813 -0.312670 12 1 0 -1.325594 -1.258061 -1.164644 13 1 0 -2.021126 -1.264732 0.506893 14 6 0 -1.644450 0.662703 -0.312080 15 1 0 -2.027154 1.255050 0.508038 16 1 0 -1.331787 1.253218 -1.163587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079746 0.000000 3 H 1.083573 1.806847 0.000000 4 C 1.341072 2.132875 2.138593 0.000000 5 H 2.120129 2.493321 3.102066 1.091864 0.000000 6 C 2.466533 3.459022 2.768007 1.461186 2.168661 7 H 3.397305 4.290795 3.834214 2.168657 2.402784 8 C 2.932766 4.006251 2.715249 2.466537 3.397326 9 H 4.006238 5.075121 3.740454 3.459029 4.290832 10 H 2.715281 3.740508 2.113544 2.768003 3.834213 11 C 2.452724 2.880148 2.440254 2.881943 3.572839 12 H 2.530235 2.708956 2.936257 2.766899 3.135562 13 H 2.534087 2.736778 2.244918 3.395914 4.145492 14 C 3.150281 3.880528 2.961467 3.202259 3.996250 15 H 3.716465 4.503215 3.219218 3.900924 4.821317 16 H 3.710608 4.481649 3.732058 3.365910 3.984024 6 7 8 9 10 6 C 0.000000 7 H 1.091863 0.000000 8 C 1.341073 2.120130 0.000000 9 H 2.132878 2.493325 1.079748 0.000000 10 H 2.138588 3.102063 1.083575 1.806855 0.000000 11 C 3.201743 3.995420 3.149921 3.879955 2.961671 12 H 3.364860 3.982442 3.709801 4.480510 3.732002 13 H 3.900513 4.820623 3.716500 4.503209 3.219859 14 C 2.881997 3.572772 2.452444 2.879565 2.440135 15 H 3.396353 4.146008 2.534359 2.737045 2.244955 16 H 2.767126 3.135664 2.529647 2.707682 2.935824 11 12 13 14 15 11 C 0.000000 12 H 1.082369 0.000000 13 H 1.081633 1.810482 0.000000 14 C 1.332520 2.125528 2.127818 0.000000 15 H 2.127814 3.099319 2.519790 1.081634 0.000000 16 H 2.125527 2.511287 3.099317 1.082373 1.810489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725862 3.4027770 2.2305047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189017343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891738960344E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011913378 -0.004403772 0.004977795 2 1 0.001750335 -0.000436102 0.000754210 3 1 0.000324675 -0.000425595 0.000009497 4 6 0.001338541 -0.000611343 0.000215667 5 1 0.000066289 0.000136177 -0.000140378 6 6 0.001340240 0.000617879 0.000217918 7 1 0.000067426 -0.000135894 -0.000140043 8 6 0.011903246 0.004460709 0.004980664 9 1 0.001749070 0.000444430 0.000754306 10 1 0.000322960 0.000427035 0.000009505 11 6 -0.013937897 0.000280285 -0.005293649 12 1 -0.000681683 -0.000030059 -0.000202967 13 1 -0.000765745 -0.000038928 -0.000321825 14 6 -0.013942361 -0.000346733 -0.005295726 15 1 -0.000767118 0.000035215 -0.000322286 16 1 -0.000681357 0.000026695 -0.000202687 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942361 RMS 0.004164722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442312 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 0.519599 -1.470858 0.576952 2 1 0 0.429188 -2.543687 0.495769 3 1 0 0.013794 -1.063351 1.443895 4 6 0 1.241698 -0.728616 -0.273800 5 1 0 1.809418 -1.195394 -1.081628 6 6 0 1.238267 0.734035 -0.273945 7 1 0 1.803603 1.203306 -1.081999 8 6 0 0.512897 1.473053 0.576831 9 1 0 0.417461 2.545436 0.495477 10 1 0 0.009232 1.063344 1.443984 11 6 0 -1.659326 -0.669399 -0.319495 12 1 0 -1.336442 -1.258588 -1.167963 13 1 0 -2.033439 -1.265348 0.501793 14 6 0 -1.662548 0.662203 -0.318908 15 1 0 -2.039488 1.255606 0.502931 16 1 0 -1.342630 1.253693 -1.166902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079689 0.000000 3 H 1.083278 1.806347 0.000000 4 C 1.340198 2.132345 2.137820 0.000000 5 H 2.119057 2.492210 3.101607 1.092141 0.000000 6 C 2.470235 3.462735 2.771445 1.462654 2.168238 7 H 3.398814 4.291658 3.836834 2.168235 2.398707 8 C 2.943918 4.018430 2.726582 2.470237 3.398832 9 H 4.018418 5.089137 3.753104 3.462740 4.291691 10 H 2.726609 3.753152 2.126700 2.771439 3.836832 11 C 2.488709 2.922243 2.462535 2.901989 3.590223 12 H 2.556301 2.745347 2.946703 2.779785 3.147678 13 H 2.562399 2.774657 2.262637 3.408248 4.156882 14 C 3.180296 3.913667 2.982471 3.220412 4.010855 15 H 3.740055 4.530899 3.237120 3.912369 4.830352 16 H 3.732573 4.508205 3.744976 3.377267 3.992581 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340198 2.119058 0.000000 9 H 2.132348 2.492215 1.079690 0.000000 10 H 2.137815 3.101605 1.083279 1.806354 0.000000 11 C 3.219899 4.010027 3.179946 3.913105 2.982674 12 H 3.376232 3.991014 3.731786 4.507084 3.744926 13 H 3.911952 4.829653 3.740094 4.530897 3.237752 14 C 2.902053 3.590168 2.488451 2.921682 2.462428 15 H 3.408703 4.157414 2.562697 2.774944 2.262697 16 H 2.780008 3.147782 2.555720 2.744089 2.946267 11 12 13 14 15 11 C 0.000000 12 H 1.082264 0.000000 13 H 1.081495 1.809402 0.000000 14 C 1.331607 2.125248 2.127573 0.000000 15 H 2.127570 3.099570 2.520962 1.081494 0.000000 16 H 2.125248 2.512289 3.099569 1.082267 1.809408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486660 3.3475856 2.2037557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2809530381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869635065145E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010657263 -0.003753291 0.004393119 2 1 0.001616996 -0.000363920 0.000672547 3 1 0.000351520 -0.000404189 0.000052075 4 6 0.001349073 -0.000443283 0.000241986 5 1 0.000075385 0.000119513 -0.000112035 6 6 0.001350805 0.000449716 0.000244069 7 1 0.000076381 -0.000119177 -0.000111717 8 6 0.010648324 0.003804006 0.004395345 9 1 0.001616036 0.000371613 0.000672616 10 1 0.000349894 0.000405798 0.000052114 11 6 -0.012599046 0.000185499 -0.004729853 12 1 -0.000674602 -0.000022749 -0.000207359 13 1 -0.000770047 -0.000030587 -0.000312087 14 6 -0.012602467 -0.000245309 -0.004731278 15 1 -0.000771173 0.000026875 -0.000312431 16 1 -0.000674342 0.000019488 -0.000207109 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602467 RMS 0.003736470 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 = 0.002326946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61234 # 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 0.534860 -1.476071 0.583208 2 1 0 0.456839 -2.550216 0.507070 3 1 0 0.019997 -1.070187 1.445208 4 6 0 1.243758 -0.729196 -0.273430 5 1 0 1.810848 -1.193409 -1.083546 6 6 0 1.240329 0.734624 -0.273572 7 1 0 1.805050 1.201327 -1.083912 8 6 0 0.528145 1.478340 0.583090 9 1 0 0.445094 2.552095 0.506780 10 1 0 0.015408 1.070208 1.445298 11 6 0 -1.677472 -0.669080 -0.326256 12 1 0 -1.348219 -1.259034 -1.171625 13 1 0 -2.047012 -1.265870 0.496331 14 6 0 -1.680697 0.661798 -0.325670 15 1 0 -2.053078 1.256062 0.497463 16 1 0 -1.354403 1.254082 -1.170560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079662 0.000000 3 H 1.082991 1.805940 0.000000 4 C 1.339473 2.131791 2.137190 0.000000 5 H 2.118044 2.490848 3.101117 1.092417 0.000000 6 C 2.473648 3.466040 2.775024 1.463824 2.167686 7 H 3.400167 4.292199 3.839615 2.167683 2.394743 8 C 2.954419 4.029903 2.737964 2.473649 3.400182 9 H 4.029892 5.102324 3.765937 3.466044 4.292228 10 H 2.737986 3.765979 2.140400 2.775017 3.839612 11 C 2.524435 2.964521 2.486035 2.922325 3.607878 12 H 2.583124 2.782698 2.958969 2.793891 3.160976 13 H 2.591870 2.814059 2.282802 3.421946 4.169453 14 C 3.210178 3.947094 3.004687 3.238832 4.025799 15 H 3.764217 4.559334 3.256885 3.924876 4.840395 16 H 3.754831 4.535165 3.759447 3.389494 4.002074 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118046 0.000000 9 H 2.131795 2.490854 1.079663 0.000000 10 H 2.137186 3.101115 1.082993 1.805945 0.000000 11 C 3.238321 4.024975 3.209839 3.946544 3.004890 12 H 3.388474 4.000522 3.754062 4.534062 3.759405 13 H 3.924454 4.839691 3.764259 4.559337 3.257510 14 C 2.922399 3.607833 2.524197 2.963981 2.485940 15 H 3.422415 4.170000 2.592191 2.814366 2.282886 16 H 2.794112 3.161082 2.582551 2.781456 2.958531 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.081372 1.808434 0.000000 14 C 1.330883 2.125036 2.127387 0.000000 15 H 2.127385 3.099740 2.521940 1.081372 0.000000 16 H 2.125035 2.513123 3.099740 1.082177 1.808439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261373 3.2927217 2.1772116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9430581462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849767989970E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.58D-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 0.009468354 -0.003153795 0.003845567 2 1 0.001460581 -0.000295190 0.000587987 3 1 0.000363833 -0.000370949 0.000081756 4 6 0.001357489 -0.000320842 0.000266624 5 1 0.000078341 0.000103755 -0.000090721 6 6 0.001359153 0.000327179 0.000268477 7 1 0.000079209 -0.000103403 -0.000090429 8 6 0.009460649 0.003198722 0.003847312 9 1 0.001459894 0.000302121 0.000588049 10 1 0.000362343 0.000372649 0.000081780 11 6 -0.011322309 0.000120881 -0.004194971 12 1 -0.000648154 -0.000016938 -0.000202612 13 1 -0.000752838 -0.000023468 -0.000295153 14 6 -0.011324864 -0.000174426 -0.004195884 15 1 -0.000753739 0.000019853 -0.000295399 16 1 -0.000647941 0.000013849 -0.000202385 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324864 RMS 0.003331140 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 = 0.002320910 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 = 2.87365 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550001 -1.480943 0.589336 2 1 0 0.484548 -2.556255 0.518051 3 1 0 0.027133 -1.077122 1.447133 4 6 0 1.246087 -0.729656 -0.272983 5 1 0 1.812465 -1.191489 -1.085319 6 6 0 1.242661 0.735096 -0.273122 7 1 0 1.806683 1.199414 -1.085679 8 6 0 0.543275 1.483283 0.589220 9 1 0 0.472788 2.558266 0.517761 10 1 0 0.022515 1.077176 1.447223 11 6 0 -1.695707 -0.668833 -0.332954 12 1 0 -1.360772 -1.259410 -1.175552 13 1 0 -2.061723 -1.266304 0.490573 14 6 0 -1.698936 0.661465 -0.332369 15 1 0 -2.067806 1.256425 0.491700 16 1 0 -1.366952 1.254399 -1.174483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079658 0.000000 3 H 1.082719 1.805619 0.000000 4 C 1.338865 2.131229 2.136675 0.000000 5 H 2.117089 2.489326 3.100614 1.092686 0.000000 6 C 2.476780 3.468959 2.778654 1.464756 2.167041 7 H 3.401359 4.292440 3.842468 2.167039 2.390910 8 C 2.964233 4.040592 2.749198 2.476780 3.401371 9 H 4.040581 5.114534 3.778675 3.468962 4.292465 10 H 2.749216 3.778711 2.154303 2.778647 3.842464 11 C 2.559950 3.006673 2.510695 2.943033 3.625809 12 H 2.610548 2.820515 2.972875 2.809089 3.175246 13 H 2.622390 2.854510 2.305237 3.436948 4.183105 14 C 3.239933 3.980520 3.027974 3.257591 4.041077 15 H 3.788883 4.588218 3.278272 3.938419 4.851369 16 H 3.777282 4.562215 3.775226 3.402521 4.012357 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117090 0.000000 9 H 2.131232 2.489332 1.079659 0.000000 10 H 2.136671 3.100612 1.082720 1.805622 0.000000 11 C 3.257085 4.040257 3.239606 3.979981 3.028179 12 H 3.401514 4.010819 3.776530 4.561130 3.775192 13 H 3.937993 4.850660 3.788928 4.588227 3.278892 14 C 2.943114 3.625773 2.559730 3.006154 2.510609 15 H 3.437431 4.183664 2.622731 2.854836 2.305341 16 H 2.809307 3.175353 2.609981 2.819291 2.972435 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081266 1.807582 0.000000 14 C 1.330302 2.124870 2.127238 0.000000 15 H 2.127236 3.099848 2.522737 1.081265 0.000000 16 H 2.124870 2.513817 3.099849 1.082100 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): 4.1050554 3.2381872 2.1508765 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061263460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832044492213E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008355989 -0.002608774 0.003341038 2 1 0.001292400 -0.000232856 0.000504871 3 1 0.000366164 -0.000329958 0.000101958 4 6 0.001365325 -0.000232204 0.000286236 5 1 0.000077184 0.000088819 -0.000074762 6 6 0.001366849 0.000238501 0.000287854 7 1 0.000077931 -0.000088472 -0.000074499 8 6 0.008349557 0.002648317 0.003342378 9 1 0.001291948 0.000238975 0.000504929 10 1 0.000364833 0.000331689 0.000101971 11 6 -0.010122641 0.000076610 -0.003695135 12 1 -0.000609330 -0.000012418 -0.000191641 13 1 -0.000720925 -0.000017573 -0.000273974 14 6 -0.010124503 -0.000124323 -0.003695647 15 1 -0.000721629 0.000014121 -0.000274142 16 1 -0.000609151 0.000009545 -0.000191437 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124503 RMS 0.002952820 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 = 0.002372764 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 0.565028 -1.485450 0.595336 2 1 0 0.511957 -2.561749 0.528609 3 1 0 0.035193 -1.083989 1.449637 4 6 0 1.248734 -0.730022 -0.272453 5 1 0 1.814232 -1.189648 -1.087001 6 6 0 1.245311 0.735474 -0.272590 7 1 0 1.808466 1.197582 -1.087356 8 6 0 0.558290 1.487861 0.595223 9 1 0 0.500185 2.563890 0.528321 10 1 0 0.030548 1.084081 1.449728 11 6 0 -1.714067 -0.668640 -0.339592 12 1 0 -1.373979 -1.259731 -1.179678 13 1 0 -2.077489 -1.266658 0.484567 14 6 0 -1.717299 0.661186 -0.339008 15 1 0 -2.083586 1.256704 0.485692 16 1 0 -1.380156 1.254658 -1.178604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079671 0.000000 3 H 1.082463 1.805373 0.000000 4 C 1.338351 2.130673 2.136251 0.000000 5 H 2.116192 2.487726 3.100109 1.092947 0.000000 6 C 2.479633 3.471514 2.782246 1.465500 2.166340 7 H 3.402389 4.292418 3.845308 2.166339 2.387237 8 C 2.973318 4.050423 2.760084 2.479633 3.402399 9 H 4.050413 5.125653 3.791050 3.471516 4.292439 10 H 2.760099 3.791081 2.168075 2.782239 3.845305 11 C 2.595292 3.048412 2.536487 2.964198 3.644032 12 H 2.638441 2.858365 2.988303 2.825292 3.190328 13 H 2.653872 2.895588 2.329840 3.453233 4.197768 14 C 3.269565 4.013683 3.052231 3.276773 4.056697 15 H 3.813999 4.617280 3.301100 3.953002 4.863228 16 H 3.799841 4.589077 3.792115 3.416303 4.023324 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116193 0.000000 9 H 2.130675 2.487732 1.079672 0.000000 10 H 2.136248 3.100108 1.082464 1.805376 0.000000 11 C 3.276270 4.055882 3.269248 4.013158 3.052438 12 H 3.415309 4.021799 3.799105 4.588009 3.792088 13 H 3.952572 4.862517 3.814047 4.617295 3.301716 14 C 2.964286 3.644004 2.595088 3.047913 2.536412 15 H 3.453727 4.198338 2.654231 2.895932 2.329963 16 H 2.825507 3.190438 2.637881 2.857160 2.987860 11 12 13 14 15 11 C 0.000000 12 H 1.082032 0.000000 13 H 1.081175 1.806845 0.000000 14 C 1.329830 2.124739 2.127110 0.000000 15 H 2.127108 3.099910 2.523370 1.081174 0.000000 16 H 2.124739 2.514396 3.099911 1.082034 1.806848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854744 3.1839664 2.1247490 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708000417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816341953355E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007324579 -0.002118462 0.002881726 2 1 0.001121635 -0.000178591 0.000426279 3 1 0.000361243 -0.000284560 0.000114995 4 6 0.001371677 -0.000168182 0.000298834 5 1 0.000073573 0.000074675 -0.000062673 6 6 0.001373036 0.000174463 0.000300214 7 1 0.000074208 -0.000074346 -0.000062441 8 6 0.007319399 0.002153051 0.002882748 9 1 0.001121376 0.000183888 0.000426338 10 1 0.000360092 0.000286278 0.000114996 11 6 -0.009007041 0.000046286 -0.003233154 12 1 -0.000563216 -0.000008964 -0.000176679 13 1 -0.000679297 -0.000012839 -0.000250610 14 6 -0.009008365 -0.000088621 -0.003233362 15 1 -0.000679834 0.000009593 -0.000250715 16 1 -0.000563065 0.000006331 -0.000176495 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008365 RMS 0.002603410 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 = 0.002441220 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 0.579933 -1.489563 0.601207 2 1 0 0.538732 -2.566658 0.538666 3 1 0 0.044186 -1.090620 1.452698 4 6 0 1.251755 -0.730312 -0.271836 5 1 0 1.816130 -1.187909 -1.088634 6 6 0 1.248335 0.735777 -0.271970 7 1 0 1.810379 1.195851 -1.088984 8 6 0 0.573185 1.492044 0.601096 9 1 0 0.526951 2.568925 0.538378 10 1 0 0.039514 1.090755 1.452788 11 6 0 -1.732587 -0.668491 -0.346167 12 1 0 -1.387749 -1.260006 -1.183944 13 1 0 -2.094246 -1.266941 0.478353 14 6 0 -1.735821 0.660949 -0.345583 15 1 0 -2.100355 1.256907 0.479475 16 1 0 -1.393921 1.254868 -1.182866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079695 0.000000 3 H 1.082228 1.805192 0.000000 4 C 1.337913 2.130136 2.135898 0.000000 5 H 2.115359 2.486121 3.099616 1.093194 0.000000 6 C 2.482204 3.473722 2.785710 1.466093 2.165618 7 H 3.403262 4.292179 3.848055 2.165616 2.383767 8 C 2.981615 4.059328 2.770418 2.482203 3.403271 9 H 4.059320 5.135596 3.802803 3.473723 4.292197 10 H 2.770431 3.802829 2.181380 2.785703 3.848052 11 C 2.630480 3.089475 2.563403 2.985908 3.662574 12 H 2.666690 2.895868 3.005164 2.842446 3.206107 13 H 2.686240 2.936916 2.356550 3.470803 4.213399 14 C 3.299065 4.046349 3.077375 3.296461 4.072684 15 H 3.839513 4.646281 3.325222 3.968645 4.875956 16 H 3.822423 4.615504 3.809943 3.430819 4.034907 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337913 2.115360 0.000000 9 H 2.130139 2.486126 1.079696 0.000000 10 H 2.135896 3.099615 1.082228 1.805194 0.000000 11 C 3.295963 4.071874 3.298758 4.045837 3.077585 12 H 3.429837 4.033394 3.821703 4.614453 3.809923 13 H 3.968213 4.875242 3.839565 4.646304 3.325836 14 C 2.986002 3.662553 2.630291 3.088996 2.563335 15 H 3.471307 4.213980 2.686615 2.937277 2.356689 16 H 2.842658 3.206218 2.666136 2.894681 3.004720 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081098 1.806217 0.000000 14 C 1.329444 2.124634 2.126994 0.000000 15 H 2.126992 3.099939 2.523856 1.081097 0.000000 16 H 2.124634 2.514882 3.099940 1.081978 1.806220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674554 3.1300417 2.0988294 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9375993774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802518918135E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006376002 -0.001682151 0.002467829 2 1 0.000955609 -0.000133028 0.000354402 3 1 0.000350579 -0.000237530 0.000122272 4 6 0.001374170 -0.000121890 0.000303361 5 1 0.000068858 0.000061373 -0.000053190 6 6 0.001375364 0.000128159 0.000304515 7 1 0.000069391 -0.000061068 -0.000052989 8 6 0.006372016 0.001712210 0.002468602 9 1 0.000955499 0.000137527 0.000354461 10 1 0.000349620 0.000239203 0.000122263 11 6 -0.007977878 0.000025655 -0.002809936 12 1 -0.000513462 -0.000006356 -0.000159412 13 1 -0.000631619 -0.000009150 -0.000226478 14 6 -0.007978794 -0.000063062 -0.002809919 15 1 -0.000632018 0.000006136 -0.000226535 16 1 -0.000513335 0.000003971 -0.000159246 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978794 RMS 0.002283572 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 = 0.002496625 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 0.594702 -1.493249 0.606947 2 1 0 0.564576 -2.570952 0.548165 3 1 0 0.054114 -1.096846 1.456291 4 6 0 1.255207 -0.730540 -0.271132 5 1 0 1.818157 -1.186298 -1.090247 6 6 0 1.251790 0.736021 -0.271263 7 1 0 1.812420 1.194249 -1.090591 8 6 0 0.587946 1.495799 0.606837 9 1 0 0.552788 2.573341 0.547879 10 1 0 0.049416 1.097029 1.456381 11 6 0 -1.751295 -0.668376 -0.352675 12 1 0 -1.402003 -1.260243 -1.188295 13 1 0 -2.111942 -1.267161 0.471962 14 6 0 -1.754530 0.660747 -0.352092 15 1 0 -2.118061 1.257042 0.473083 16 1 0 -1.408172 1.255040 -1.187211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079726 0.000000 3 H 1.082014 1.805063 0.000000 4 C 1.337540 2.129633 2.135601 0.000000 5 H 2.114598 2.484577 3.099145 1.093425 0.000000 6 C 2.484483 3.475600 2.788955 1.466564 2.164905 7 H 3.403985 4.291780 3.850631 2.164904 2.380554 8 C 2.989056 4.067242 2.779993 2.484482 3.403992 9 H 4.067235 5.144307 3.813681 3.475601 4.291795 10 H 2.780002 3.813704 2.193881 2.788949 3.850629 11 C 2.665519 3.129627 2.591418 3.008250 3.681473 12 H 2.695184 2.932692 3.023377 2.860514 3.222501 13 H 2.719423 2.978158 2.385312 3.489677 4.229978 14 C 3.328414 4.078308 3.103317 3.316738 4.089076 15 H 3.865372 4.675010 3.350498 3.985383 4.889553 16 H 3.844945 4.641280 3.828545 3.446058 4.047065 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114600 0.000000 9 H 2.129635 2.484582 1.079726 0.000000 10 H 2.135599 3.099145 1.082015 1.805064 0.000000 11 C 3.316244 4.088270 3.328118 4.077809 3.103531 12 H 3.445089 4.045565 3.844238 4.640246 3.828533 13 H 3.984949 4.888837 3.865428 4.675041 3.351111 14 C 3.008349 3.681459 2.665343 3.129167 2.591359 15 H 3.490188 4.230567 2.719811 2.978536 2.385464 16 H 2.860724 3.222614 2.694636 2.931522 3.022931 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805690 0.000000 14 C 1.329127 2.124551 2.126884 0.000000 15 H 2.126882 3.099942 2.524211 1.081034 0.000000 16 H 2.124550 2.515292 3.099943 1.081931 1.805692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510668 3.0764047 2.0731227 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070201803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790422558999E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005510831 -0.001299169 0.002098385 2 1 0.000799986 -0.000096028 0.000290698 3 1 0.000334998 -0.000191216 0.000124595 4 6 0.001369719 -0.000088265 0.000299549 5 1 0.000064105 0.000049042 -0.000045280 6 6 0.001370761 0.000094503 0.000300498 7 1 0.000064545 -0.000048762 -0.000045110 8 6 0.005507949 0.001325119 0.002098967 9 1 0.000799985 0.000099783 0.000290756 10 1 0.000334233 0.000192818 0.000124579 11 6 -0.007034837 0.000011816 -0.002425310 12 1 -0.000462678 -0.000004396 -0.000141102 13 1 -0.000580644 -0.000006351 -0.000202559 14 6 -0.007035451 -0.000044737 -0.002425135 15 1 -0.000580933 0.000003584 -0.000202579 16 1 -0.000462570 0.000002259 -0.000140954 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035451 RMS 0.001993228 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 = 0.002521034 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 0.609311 -1.496470 0.612548 2 1 0 0.589234 -2.574617 0.557079 3 1 0 0.064957 -1.102505 1.460378 4 6 0 1.259146 -0.730718 -0.270344 5 1 0 1.820337 -1.184845 -1.091848 6 6 0 1.255732 0.736216 -0.270473 7 1 0 1.814613 1.192805 -1.092187 8 6 0 0.602548 1.499089 0.612440 9 1 0 0.577443 2.577122 0.556795 10 1 0 0.060237 1.102740 1.460467 11 6 0 -1.770211 -0.668289 -0.359107 12 1 0 -1.416675 -1.260452 -1.192678 13 1 0 -2.130534 -1.267327 0.465422 14 6 0 -1.773447 0.660571 -0.358523 15 1 0 -2.136661 1.257119 0.466542 16 1 0 -1.422840 1.255181 -1.191590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081825 1.804973 0.000000 4 C 1.337221 2.129173 2.135348 0.000000 5 H 2.113921 2.483152 3.098709 1.093634 0.000000 6 C 2.486458 3.477165 2.791896 1.466938 2.164235 7 H 3.404567 4.291282 3.852964 2.164234 2.377657 8 C 2.995567 4.074104 2.788601 2.486457 3.404572 9 H 4.074098 5.151752 3.823449 3.477166 4.291294 10 H 2.788609 3.823467 2.205250 2.791891 3.852961 11 C 2.700393 3.168669 2.620479 3.031300 3.700780 12 H 2.723814 2.968560 3.042841 2.879468 3.239464 13 H 2.753344 3.019030 2.416047 3.509876 4.247502 14 C 3.357579 4.109383 3.129947 3.337676 4.105924 15 H 3.891520 4.703286 3.376782 4.003249 4.904040 16 H 3.867316 4.666223 3.847747 3.462014 4.059787 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113921 0.000000 9 H 2.129174 2.483156 1.079760 0.000000 10 H 2.135346 3.098708 1.081825 1.804974 0.000000 11 C 3.337188 4.105124 3.357293 4.108899 3.130165 12 H 3.461056 4.058299 3.866624 4.665205 3.847742 13 H 4.002815 4.903323 3.891582 4.703326 3.377396 14 C 3.031403 3.700772 2.700229 3.168227 2.620426 15 H 3.510394 4.248098 2.753743 3.019423 2.416212 16 H 2.879676 3.239580 2.723272 2.967408 3.042394 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080985 1.805253 0.000000 14 C 1.328864 2.124484 2.126778 0.000000 15 H 2.126777 3.099929 2.524454 1.080984 0.000000 16 H 2.124483 2.515641 3.099930 1.081891 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): 4.0363806 3.0230664 2.0476408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2795886251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779894424647E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004728856 -0.000969123 0.001771634 2 1 0.000658882 -0.000066893 0.000235935 3 1 0.000315061 -0.000147625 0.000122481 4 6 0.001355221 -0.000063668 0.000287942 5 1 0.000060095 0.000037866 -0.000038173 6 6 0.001356126 0.000069836 0.000288703 7 1 0.000060448 -0.000037607 -0.000038033 8 6 0.004726962 0.000991373 0.001772075 9 1 0.000658953 0.000069979 0.000235987 10 1 0.000314483 0.000149132 0.000122466 11 6 -0.006176097 0.000002744 -0.002078498 12 1 -0.000412698 -0.000002921 -0.000122682 13 1 -0.000528496 -0.000004278 -0.000179540 14 6 -0.006176486 -0.000031598 -0.002078213 15 1 -0.000528701 0.000001760 -0.000179535 16 1 -0.000412609 0.000001023 -0.000122548 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176486 RMS 0.001731808 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 = 0.002508346 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 = 4.18016 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623729 -1.499193 0.618001 2 1 0 0.612512 -2.577646 0.565414 3 1 0 0.076655 -1.107446 1.464897 4 6 0 1.263623 -0.730855 -0.269480 5 1 0 1.822721 -1.183578 -1.093428 6 6 0 1.260212 0.736374 -0.269607 7 1 0 1.817009 1.191549 -1.093761 8 6 0 0.616961 1.501880 0.617894 9 1 0 0.600721 2.580262 0.565132 10 1 0 0.071915 1.107737 1.464986 11 6 0 -1.789347 -0.668224 -0.365448 12 1 0 -1.431699 -1.260636 -1.197042 13 1 0 -2.149978 -1.267447 0.458761 14 6 0 -1.792584 0.660417 -0.364862 15 1 0 -2.156112 1.257147 0.459881 16 1 0 -1.437861 1.255297 -1.195948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 H 1.081660 1.804910 0.000000 4 C 1.336948 2.128763 2.135129 0.000000 5 H 2.113334 2.481892 3.098317 1.093819 0.000000 6 C 2.488115 3.478434 2.794455 1.467233 2.163634 7 H 3.405017 4.290747 3.854989 2.163634 2.375134 8 C 3.001081 4.079867 2.796056 2.488114 3.405021 9 H 4.079862 5.157922 3.831894 3.478435 4.290757 10 H 2.796062 3.831909 2.215188 2.794451 3.854987 11 C 2.735071 3.206451 2.650479 3.055120 3.720561 12 H 2.752467 3.003260 3.063416 2.899276 3.256981 13 H 2.787923 3.059306 2.448633 3.531422 4.265989 14 C 3.386518 4.139440 3.157121 3.359336 4.123294 15 H 3.917899 4.730969 3.403911 4.022277 4.919454 16 H 3.889444 4.690190 3.867352 3.478672 4.073085 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.128765 2.481896 1.079793 0.000000 10 H 2.135128 3.098316 1.081660 1.804911 0.000000 11 C 3.358853 4.122499 3.386242 4.138969 3.157344 12 H 3.477725 4.071607 3.888766 4.689188 3.867355 13 H 4.021843 4.918737 3.917965 4.731018 3.404526 14 C 3.055226 3.720559 2.734918 3.206026 2.650433 15 H 3.531944 4.266591 2.788333 3.059713 2.448809 16 H 2.899481 3.257098 2.751931 3.002125 3.062967 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804897 0.000000 14 C 1.328645 2.124431 2.126675 0.000000 15 H 2.126673 3.099904 2.524602 1.080945 0.000000 16 H 2.124431 2.515941 3.099905 1.081857 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234621 2.9700621 2.0224013 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9558730185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770775278061E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.004029143 -0.000691655 0.001485143 2 1 0.000534903 -0.000044595 0.000190194 3 1 0.000291360 -0.000108414 0.000116428 4 6 0.001328197 -0.000045533 0.000269892 5 1 0.000057279 0.000028041 -0.000031389 6 6 0.001328972 0.000051578 0.000270496 7 1 0.000057559 -0.000027797 -0.000031277 8 6 0.004028094 0.000710604 0.001485475 9 1 0.000535020 0.000047093 0.000190243 10 1 0.000290953 0.000109810 0.000116411 11 6 -0.005398955 -0.000003015 -0.001768317 12 1 -0.000364781 -0.000001797 -0.000104814 13 1 -0.000476854 -0.000002767 -0.000157922 14 6 -0.005399194 -0.000022175 -0.001767970 15 1 -0.000476992 0.000000497 -0.000157897 16 1 -0.000364706 0.000000126 -0.000104695 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399194 RMS 0.001498344 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 = 0.002463836 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 0.637920 -1.501394 0.623293 2 1 0 0.634291 -2.580050 0.573203 3 1 0 0.089099 -1.111549 1.469757 4 6 0 1.268678 -0.730959 -0.268549 5 1 0 1.825388 -1.182523 -1.094953 6 6 0 1.265270 0.736501 -0.268674 7 1 0 1.819687 1.190505 -1.095282 8 6 0 0.631150 1.504149 0.623187 9 1 0 0.622503 2.582768 0.572923 10 1 0 0.084344 1.111899 1.469845 11 6 0 -1.808704 -0.668178 -0.371679 12 1 0 -1.447010 -1.260801 -1.201333 13 1 0 -2.170236 -1.267531 0.452003 14 6 0 -1.811942 0.660281 -0.371092 15 1 0 -2.176376 1.257135 0.453125 16 1 0 -1.453169 1.255392 -1.200234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081520 1.804865 0.000000 4 C 1.336715 2.128411 2.134938 0.000000 5 H 2.112848 2.480834 3.097979 1.093974 0.000000 6 C 2.489447 3.479426 2.796571 1.467464 2.163128 7 H 3.405347 4.290232 3.856658 2.163127 2.373035 8 C 3.005550 4.084506 2.802209 2.489446 3.405351 9 H 4.084502 5.162832 3.838855 3.479426 4.290240 10 H 2.802214 3.838867 2.223453 2.796567 3.856656 11 C 2.769511 3.242882 2.681254 3.079750 3.740896 12 H 2.781021 3.036645 3.084903 2.919894 3.275062 13 H 2.823079 3.098834 2.482891 3.554327 4.285477 14 C 3.415181 4.168392 3.184660 3.381757 4.141264 15 H 3.944452 4.757968 3.431702 4.042490 4.935847 16 H 3.911237 4.713087 3.887139 3.496009 4.086985 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112849 0.000000 9 H 2.128412 2.480838 1.079825 0.000000 10 H 2.134937 3.097978 1.081520 1.804865 0.000000 11 C 3.381279 4.140474 3.414916 4.167936 3.184889 12 H 3.495072 4.085518 3.910572 4.712101 3.887151 13 H 4.042057 4.935131 3.944525 4.758027 3.432321 14 C 3.079859 3.740898 2.769369 3.242475 2.681214 15 H 3.554853 4.286084 2.823497 3.099254 2.483076 16 H 2.920096 3.275181 2.780491 3.035527 3.084455 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804611 0.000000 14 C 1.328462 2.124389 2.126575 0.000000 15 H 2.126573 3.099872 2.524674 1.080917 0.000000 16 H 2.124389 2.516201 3.099873 1.081828 1.804613 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): 4.0123557 2.9174537 1.9974243 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6364529121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762909383630E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=8.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003409850 -0.000465940 0.001235875 2 1 0.000429175 -0.000027977 0.000152894 3 1 0.000264675 -0.000074844 0.000107073 4 6 0.001287286 -0.000032066 0.000247478 5 1 0.000055801 0.000019733 -0.000024725 6 6 0.001287952 0.000037923 0.000247948 7 1 0.000056015 -0.000019496 -0.000024637 8 6 0.003409486 0.000481974 0.001236128 9 1 0.000429318 0.000029978 0.000152935 10 1 0.000264417 0.000076113 0.000107063 11 6 -0.004700152 -0.000006516 -0.001493290 12 1 -0.000319715 -0.000000922 -0.000087931 13 1 -0.000427039 -0.000001671 -0.000138055 14 6 -0.004700285 -0.000015389 -0.001492911 15 1 -0.000427129 -0.000000361 -0.000138019 16 1 -0.000319654 -0.000000539 -0.000087825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700285 RMS 0.001291502 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 = 0.002400742 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 0.651850 -1.503068 0.628404 2 1 0 0.654532 -2.581854 0.580497 3 1 0 0.102133 -1.114740 1.474837 4 6 0 1.274337 -0.731036 -0.267561 5 1 0 1.828443 -1.181693 -1.096373 6 6 0 1.270932 0.736604 -0.267684 7 1 0 1.822752 1.189687 -1.096697 8 6 0 0.645080 1.505888 0.628300 9 1 0 0.642748 2.584667 0.580219 10 1 0 0.097368 1.115153 1.474925 11 6 0 -1.828275 -0.668146 -0.377778 12 1 0 -1.462533 -1.260950 -1.205497 13 1 0 -2.191275 -1.267586 0.445170 14 6 0 -1.831513 0.660158 -0.377190 15 1 0 -2.197418 1.257090 0.446294 16 1 0 -1.468688 1.255470 -1.204392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.081404 1.804829 0.000000 4 C 1.336517 2.128118 2.134770 0.000000 5 H 2.112465 2.480002 3.097700 1.094099 0.000000 6 C 2.490455 3.480161 2.798204 1.467643 2.162731 7 H 3.405571 4.289783 3.857940 2.162731 2.371387 8 C 3.008963 4.088032 2.806975 2.490454 3.405574 9 H 4.088028 5.166534 3.844245 3.480161 4.289790 10 H 2.806979 3.844254 2.229899 2.798201 3.857939 11 C 2.803662 3.277941 2.712583 3.105207 3.761874 12 H 2.809347 3.068635 3.107047 2.941256 3.293738 13 H 2.858738 3.137551 2.518590 3.578594 4.306026 14 C 3.443524 4.196216 3.212360 3.404959 4.159918 15 H 3.971141 4.784257 3.459973 4.063904 4.953285 16 H 3.932602 4.734865 3.906872 3.513979 4.101525 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112466 0.000000 9 H 2.128119 2.480005 1.079852 0.000000 10 H 2.134769 3.097700 1.081404 1.804829 0.000000 11 C 3.404487 4.159133 3.443269 4.195773 3.212595 12 H 3.513053 4.100067 3.931950 4.733894 3.906893 13 H 4.063473 4.952571 3.971221 4.784326 3.460596 14 C 3.105318 3.761880 2.803530 3.277550 2.712551 15 H 3.579123 4.306638 2.859164 3.137983 2.518783 16 H 2.941457 3.293858 2.808823 3.067534 3.106600 11 12 13 14 15 11 C 0.000000 12 H 1.081804 0.000000 13 H 1.080898 1.804386 0.000000 14 C 1.328309 2.124357 2.126477 0.000000 15 H 2.126475 3.099837 2.524684 1.080897 0.000000 16 H 2.124357 2.516427 3.099839 1.081805 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030680 2.8653266 1.9727263 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3218519467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756148248246E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002867925 -0.000290097 0.001020302 2 1 0.000341465 -0.000015952 0.000122922 3 1 0.000236017 -0.000047675 0.000095281 4 6 0.001232601 -0.000022028 0.000223193 5 1 0.000055499 0.000013031 -0.000018220 6 6 0.001233162 0.000027635 0.000223547 7 1 0.000055658 -0.000012796 -0.000018153 8 6 0.002868085 0.000303585 0.001020500 9 1 0.000341618 0.000017544 0.000122955 10 1 0.000235879 0.000048806 0.000095275 11 6 -0.004075913 -0.000008536 -0.001251619 12 1 -0.000277940 -0.000000208 -0.000072263 13 1 -0.000380067 -0.000000864 -0.000120181 14 6 -0.004075977 -0.000010442 -0.001251230 15 1 -0.000380122 -0.000000944 -0.000120139 16 1 -0.000277888 -0.000001060 -0.000072169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075977 RMS 0.001109596 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 = 0.002334898 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 = 4.96403 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665486 -1.504232 0.633313 2 1 0 0.673275 -2.583101 0.587350 3 1 0 0.115558 -1.117009 1.479995 4 6 0 1.280613 -0.731091 -0.266520 5 1 0 1.832009 -1.181089 -1.097619 6 6 0 1.277211 0.736687 -0.266642 7 1 0 1.826325 1.189098 -1.097940 8 6 0 0.658717 1.507116 0.633209 9 1 0 0.661498 2.586002 0.587073 10 1 0 0.110787 1.117486 1.480083 11 6 0 -1.848046 -0.668127 -0.383722 12 1 0 -1.478179 -1.261084 -1.209471 13 1 0 -2.213073 -1.267620 0.438276 14 6 0 -1.851284 0.660047 -0.383131 15 1 0 -2.219219 1.257020 0.439403 16 1 0 -1.484332 1.255534 -1.208361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 H 1.081311 1.804796 0.000000 4 C 1.336349 2.127885 2.134620 0.000000 5 H 2.112184 2.479400 3.097484 1.094194 0.000000 6 C 2.491154 3.480666 2.799352 1.467783 2.162450 7 H 3.405703 4.289430 3.858835 2.162450 2.370193 8 C 3.011356 4.090500 2.810356 2.491153 3.405705 9 H 4.090498 5.169117 3.848072 3.480666 4.289435 10 H 2.810360 3.848079 2.234501 2.799349 3.858834 11 C 2.837477 3.311671 2.744208 3.131487 3.783594 12 H 2.837300 3.099201 3.129534 2.963272 3.313043 13 H 2.894845 3.175487 2.555462 3.604226 4.327719 14 C 3.471512 4.222942 3.240006 3.428942 4.179344 15 H 3.997954 4.809880 3.488558 4.086532 4.971847 16 H 3.953452 4.755519 3.926305 3.532515 4.116735 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336348 2.112185 0.000000 9 H 2.127885 2.479402 1.079876 0.000000 10 H 2.134619 3.097484 1.081311 1.804796 0.000000 11 C 3.428476 4.178564 3.471267 4.222513 3.240249 12 H 3.531599 4.115286 3.952813 4.754562 3.926336 13 H 4.086103 4.971133 3.998042 4.809959 3.489186 14 C 3.131601 3.783604 2.837354 3.311294 2.744183 15 H 3.604757 4.328333 2.895277 3.175930 2.555664 16 H 2.963470 3.313165 2.836782 3.098115 3.129088 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804212 0.000000 14 C 1.328179 2.124333 2.126383 0.000000 15 H 2.126381 3.099802 2.524648 1.080886 0.000000 16 H 2.124333 2.516626 3.099803 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955533 2.8137821 1.9483141 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0124536127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750353605756E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002398936 -0.000160686 0.000834648 2 1 0.000270424 -0.000007595 0.000098871 3 1 0.000206539 -0.000027101 0.000082059 4 6 0.001165709 -0.000014541 0.000199474 5 1 0.000056010 0.000007925 -0.000012058 6 6 0.001166177 0.000019843 0.000199732 7 1 0.000056122 -0.000007687 -0.000012012 8 6 0.002399456 0.000171972 0.000834807 9 1 0.000270577 0.000008855 0.000098898 10 1 0.000206494 0.000028093 0.000082060 11 6 -0.003521939 -0.000009645 -0.001041164 12 1 -0.000239624 0.000000416 -0.000057879 13 1 -0.000336654 -0.000000232 -0.000104451 14 6 -0.003521963 -0.000006740 -0.001040785 15 1 -0.000336683 -0.000001367 -0.000104405 16 1 -0.000239581 -0.000001507 -0.000057795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521963 RMS 0.000950647 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 = 0.002279822 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 = 5.22532 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678801 -1.504936 0.637986 2 1 0 0.690627 -2.583860 0.593795 3 1 0 0.129152 -1.118416 1.485078 4 6 0 1.287505 -0.731129 -0.265424 5 1 0 1.836216 -1.180694 -1.098617 6 6 0 1.284105 0.736757 -0.265544 7 1 0 1.830539 1.188721 -1.098935 8 6 0 0.672036 1.507883 0.637884 9 1 0 0.678858 2.586843 0.593520 10 1 0 0.124380 1.118958 1.485166 11 6 0 -1.867999 -0.668119 -0.389483 12 1 0 -1.493843 -1.261206 -1.213185 13 1 0 -2.235634 -1.267639 0.431326 14 6 0 -1.871236 0.659946 -0.388890 15 1 0 -2.241783 1.256931 0.432456 16 1 0 -1.499993 1.255585 -1.212069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804762 0.000000 4 C 1.336206 2.127706 2.134486 0.000000 5 H 2.111997 2.479014 3.097326 1.094259 0.000000 6 C 2.491575 3.480974 2.800047 1.467890 2.162280 7 H 3.405758 4.289185 3.859369 2.162280 2.369423 8 C 3.012826 4.092023 2.812455 2.491574 3.405759 9 H 4.092021 5.170717 3.850454 3.480974 4.289189 10 H 2.812458 3.850460 2.237379 2.800045 3.859368 11 C 2.870914 3.344169 2.775853 3.158570 3.806155 12 H 2.864720 3.128338 3.152004 2.985821 3.333003 13 H 2.931374 3.212762 2.593236 3.631227 4.350661 14 C 3.499125 4.248657 3.267396 3.453690 4.199628 15 H 4.024918 4.834949 3.517331 4.110388 4.991621 16 H 3.973704 4.775071 3.945199 3.551523 4.132629 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.127707 2.479016 1.079894 0.000000 10 H 2.134486 3.097326 1.081239 1.804762 0.000000 11 C 3.453230 4.198853 3.498892 4.248241 3.267648 12 H 3.550616 4.131189 3.973077 4.774128 3.945241 13 H 4.109963 4.990909 4.025013 4.835039 3.517967 14 C 3.158685 3.806168 2.870801 3.343807 2.775836 15 H 3.631759 4.351278 2.931811 3.213215 2.593446 16 H 2.986017 3.333125 2.864209 3.127266 3.151561 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080883 1.804082 0.000000 14 C 1.328068 2.124315 2.126293 0.000000 15 H 2.126292 3.099769 2.524578 1.080882 0.000000 16 H 2.124314 2.516799 3.099770 1.081772 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897056 2.7629282 1.9241800 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084323592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745399392412E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001997104 -0.000072446 0.000675208 2 1 0.000213952 -0.000002151 0.000079330 3 1 0.000177401 -0.000012756 0.000068425 4 6 0.001089363 -0.000008979 0.000178205 5 1 0.000056885 0.000004297 -0.000006471 6 6 0.001089740 0.000013932 0.000178379 7 1 0.000056958 -0.000004055 -0.000006442 8 6 0.001997844 0.000081844 0.000675340 9 1 0.000214096 0.000003150 0.000079348 10 1 0.000177420 0.000013608 0.000068433 11 6 -0.003033395 -0.000010258 -0.000859462 12 1 -0.000204765 0.000001014 -0.000044712 13 1 -0.000297234 0.000000325 -0.000090943 14 6 -0.003033393 -0.000003843 -0.000859100 15 1 -0.000297247 -0.000001735 -0.000090897 16 1 -0.000204729 -0.000001946 -0.000044639 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033395 RMS 0.000812483 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 = 0.002248069 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 = 5.48661 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691776 -1.505254 0.642387 2 1 0 0.706735 -2.584219 0.599837 3 1 0 0.142685 -1.119088 1.489932 4 6 0 1.295001 -0.731154 -0.264261 5 1 0 1.841197 -1.180479 -1.099289 6 6 0 1.291604 0.736815 -0.264381 7 1 0 1.835524 1.188527 -1.099606 8 6 0 0.685017 1.508262 0.642286 9 1 0 0.694976 2.587278 0.599563 10 1 0 0.137916 1.119696 1.490021 11 6 0 -1.888115 -0.668118 -0.395035 12 1 0 -1.509393 -1.261317 -1.216556 13 1 0 -2.258993 -1.267648 0.424309 14 6 0 -1.891352 0.659852 -0.394440 15 1 0 -2.265143 1.256830 0.425442 16 1 0 -1.515541 1.255625 -1.215434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804725 0.000000 4 C 1.336085 2.127575 2.134366 0.000000 5 H 2.111891 2.478814 3.097221 1.094301 0.000000 6 C 2.491766 3.481122 2.800358 1.467972 2.162207 7 H 3.405753 4.289042 3.859598 2.162207 2.369012 8 C 3.013524 4.092759 2.813467 2.491765 3.405754 9 H 4.092758 5.171511 3.851614 3.481122 4.289045 10 H 2.813469 3.851619 2.238788 2.800356 3.859597 11 C 2.903942 3.375568 2.807245 3.186425 3.829654 12 H 2.891422 3.156038 3.174062 3.008748 3.353616 13 H 2.968342 3.249571 2.631668 3.659621 4.374986 14 C 3.526364 4.273481 3.294357 3.479179 4.220847 15 H 4.052103 4.859643 3.546231 4.135504 5.012714 16 H 3.993270 4.793550 3.963329 3.570877 4.149190 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.127576 2.478816 1.079907 0.000000 10 H 2.134366 3.097221 1.081184 1.804724 0.000000 11 C 3.478724 4.220076 3.526142 4.273078 3.294619 12 H 3.569980 4.147756 3.992655 4.792621 3.963383 13 H 4.135082 5.012003 4.052207 4.859743 3.546875 14 C 3.186542 3.829668 2.903838 3.375220 2.807237 15 H 3.660153 4.375603 2.968784 3.250033 2.631886 16 H 3.008942 3.353738 2.890918 3.154981 3.173623 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803989 0.000000 14 C 1.327974 2.124301 2.126209 0.000000 15 H 2.126208 3.099738 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803990 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): 3.9853638 2.7128705 1.9003005 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4097351286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741172580540E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-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 0.001655640 -0.000018409 0.000538674 2 1 0.000169606 0.000001007 0.000063121 3 1 0.000149595 -0.000003788 0.000055238 4 6 0.001006991 -0.000004837 0.000160328 5 1 0.000057709 0.000001935 -0.000001634 6 6 0.001007280 0.000009414 0.000160430 7 1 0.000057750 -0.000001688 -0.000001621 8 6 0.001656477 0.000026204 0.000538789 9 1 0.000169735 -0.000000215 0.000063133 10 1 0.000149657 0.000004509 0.000055252 11 6 -0.002605037 -0.000010699 -0.000703793 12 1 -0.000173245 0.000001663 -0.000032589 13 1 -0.000261957 0.000000903 -0.000079694 14 6 -0.002605030 -0.000001402 -0.000703458 15 1 -0.000261958 -0.000002143 -0.000079650 16 1 -0.000173214 -0.000002452 -0.000032525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605037 RMS 0.000692891 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 = 0.002261721 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 = 5.74791 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704395 -1.505283 0.646471 2 1 0 0.721764 -2.584281 0.605441 3 1 0 0.155932 -1.119203 1.494410 4 6 0 1.303088 -0.731167 -0.263012 5 1 0 1.847074 -1.180399 -1.099559 6 6 0 1.299693 0.736865 -0.263131 7 1 0 1.841404 1.188472 -1.099876 8 6 0 0.697642 1.508351 0.646371 9 1 0 0.710016 2.587411 0.605168 10 1 0 0.151170 1.119875 1.494501 11 6 0 -1.908376 -0.668125 -0.400352 12 1 0 -1.524665 -1.261416 -1.219481 13 1 0 -2.283224 -1.267653 0.417193 14 6 0 -1.911613 0.659764 -0.399754 15 1 0 -2.289375 1.256720 0.418331 16 1 0 -1.530810 1.255655 -1.218353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804685 0.000000 4 C 1.335983 2.127482 2.134262 0.000000 5 H 2.111845 2.478757 3.097158 1.094323 0.000000 6 C 2.491784 3.481154 2.800380 1.468036 2.162207 7 H 3.405707 4.288982 3.859598 2.162207 2.368878 8 C 3.013642 4.092908 2.813656 2.491783 3.405707 9 H 4.092907 5.171705 3.851850 3.481153 4.288984 10 H 2.813657 3.851854 2.239083 2.800379 3.859598 11 C 2.936536 3.406011 2.838127 3.215018 3.854183 12 H 2.917183 3.182256 3.195283 3.031861 3.374843 13 H 3.005812 3.286168 2.670565 3.689462 4.400854 14 C 3.553240 4.297548 3.320742 3.505380 4.243072 15 H 4.079628 4.884184 3.575260 4.161936 5.035251 16 H 4.012043 4.810969 3.980469 3.590419 4.166362 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111846 0.000000 9 H 2.127483 2.478758 1.079917 0.000000 10 H 2.134262 3.097158 1.081143 1.804684 0.000000 11 C 3.504930 4.242304 3.553028 4.297158 3.321016 12 H 3.589530 4.164934 4.011441 4.810053 3.980536 13 H 4.161518 5.034541 4.079741 4.884295 3.575914 14 C 3.215135 3.854198 2.936442 3.405676 2.838130 15 H 3.689993 4.401471 3.006259 3.286638 2.670792 16 H 3.032052 3.374963 2.916685 3.181211 3.194851 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080891 1.803928 0.000000 14 C 1.327893 2.124291 2.126132 0.000000 15 H 2.126130 3.099712 2.524380 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823310 2.6637066 1.8766418 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1161415583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.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) = 0.737572957602E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367225 0.000009529 0.000422278 2 1 0.000134956 0.000002462 0.000049443 3 1 0.000123865 0.000000980 0.000043094 4 6 0.000922159 -0.000001752 0.000145826 5 1 0.000058183 0.000000567 0.000002367 6 6 0.000922370 0.000005942 0.000145867 7 1 0.000058197 -0.000000318 0.000002366 8 6 0.001368068 -0.000003090 0.000422382 9 1 0.000135069 -0.000001830 0.000049450 10 1 0.000123951 -0.000000382 0.000043116 11 6 -0.002231353 -0.000011228 -0.000571308 12 1 -0.000144928 0.000002452 -0.000021240 13 1 -0.000230761 0.000001615 -0.000070747 14 6 -0.002231348 0.000000871 -0.000571003 15 1 -0.000230753 -0.000002704 -0.000070705 16 1 -0.000144899 -0.000003114 -0.000021185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231353 RMS 0.000589736 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 = 0.002394238 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 = 6.00920 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716640 -1.505126 0.650189 2 1 0 0.735869 -2.584152 0.610546 3 1 0 0.168681 -1.118959 1.498377 4 6 0 1.311750 -0.731171 -0.261653 5 1 0 1.853967 -1.180407 -1.099358 6 6 0 1.308357 0.736909 -0.261772 7 1 0 1.848297 1.188510 -1.099676 8 6 0 0.709896 1.508251 0.650090 9 1 0 0.724132 2.587348 0.610274 10 1 0 0.163930 1.119693 1.498471 11 6 0 -1.928764 -0.668138 -0.405403 12 1 0 -1.539448 -1.261503 -1.221831 13 1 0 -2.308452 -1.267657 0.409926 14 6 0 -1.932001 0.659682 -0.404803 15 1 0 -2.314603 1.256604 0.411069 16 1 0 -1.545591 1.255676 -1.220697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081114 1.804642 0.000000 4 C 1.335896 2.127418 2.134172 0.000000 5 H 2.111841 2.478793 3.097126 1.094332 0.000000 6 C 2.491691 3.481109 2.800220 1.468084 2.162254 7 H 3.405635 4.288978 3.859456 2.162254 2.368925 8 C 3.013385 4.092677 2.813315 2.491690 3.405636 9 H 4.092676 5.171513 3.851489 3.481109 4.288980 10 H 2.813316 3.851492 2.238657 2.800219 3.859456 11 C 2.968668 3.435627 2.868257 3.244314 3.879826 12 H 2.941725 3.206879 3.215207 3.054918 3.396592 13 H 3.043896 3.322845 2.709802 3.720847 4.428463 14 C 3.579763 4.320986 3.346420 3.532263 4.266367 15 H 4.107648 4.908827 3.604476 4.189779 5.059386 16 H 4.029880 4.827296 3.996372 3.609948 4.184043 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.127418 2.478794 1.079925 0.000000 10 H 2.134172 3.097127 1.081113 1.804641 0.000000 11 C 3.531818 4.265600 3.579562 4.320607 3.346707 12 H 3.609066 4.182619 4.029290 4.826391 3.996453 13 H 4.189364 5.058677 4.107770 4.908948 3.605142 14 C 3.244432 3.879839 2.968583 3.435304 2.868273 15 H 3.721376 4.429077 3.044348 3.323323 2.710040 16 H 3.055107 3.396709 2.941235 3.205846 3.214783 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080902 1.803895 0.000000 14 C 1.327824 2.124284 2.126061 0.000000 15 H 2.126060 3.099692 2.524269 1.080901 0.000000 16 H 2.124284 2.517186 3.099693 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804075 2.6155255 1.8531699 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8273995966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734512150149E-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=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124587 0.000019712 0.000323756 2 1 0.000107832 0.000002767 0.000037852 3 1 0.000100665 0.000002844 0.000032295 4 6 0.000838111 0.000000528 0.000133964 5 1 0.000058144 -0.000000098 0.000005554 6 6 0.000838244 0.000003278 0.000133949 7 1 0.000058136 0.000000348 0.000005541 8 6 0.001125378 -0.000014414 0.000323856 9 1 0.000107926 -0.000002260 0.000037854 10 1 0.000100763 -0.000002357 0.000032324 11 6 -0.001906838 -0.000012115 -0.000459162 12 1 -0.000119692 0.000003513 -0.000010291 13 1 -0.000203383 0.000002607 -0.000064199 14 6 -0.001906843 0.000003272 -0.000458888 15 1 -0.000203366 -0.000003562 -0.000064163 16 1 -0.000119664 -0.000004063 -0.000010242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906843 RMS 0.000501068 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 = 0.002829468 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 = 6.27048 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728490 -1.504876 0.653489 2 1 0 0.749175 -2.583926 0.615081 3 1 0 0.180730 -1.118540 1.501702 4 6 0 1.320978 -0.731169 -0.260160 5 1 0 1.861987 -1.180461 -1.098619 6 6 0 1.317586 0.736948 -0.260279 7 1 0 1.856314 1.188598 -1.098940 8 6 0 0.721754 1.508057 0.653391 9 1 0 0.737449 2.587185 0.614808 10 1 0 0.175992 1.119333 1.501800 11 6 0 -1.949256 -0.668155 -0.410155 12 1 0 -1.553478 -1.261578 -1.223438 13 1 0 -2.334854 -1.267664 0.402424 14 6 0 -1.952491 0.659605 -0.409552 15 1 0 -2.341005 1.256486 0.403572 16 1 0 -1.559620 1.255687 -1.222298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804600 0.000000 4 C 1.335821 2.127372 2.134099 0.000000 5 H 2.111858 2.478877 3.097116 1.094334 0.000000 6 C 2.491542 3.481027 2.799975 1.468121 2.162323 7 H 3.405554 4.289004 3.859250 2.162323 2.369065 8 C 3.012941 4.092254 2.812713 2.491542 3.405554 9 H 4.092254 5.171124 3.850833 3.481027 4.289006 10 H 2.812714 3.850836 2.237878 2.799974 3.859250 11 C 3.000294 3.464508 2.897392 3.274278 3.906662 12 H 2.964697 3.229701 3.233315 3.077619 3.418708 13 H 3.082756 3.359912 2.749330 3.753925 4.458050 14 C 3.605925 4.343888 3.371249 3.559799 4.290792 15 H 4.136349 4.933834 3.633977 4.219175 5.085315 16 H 4.046570 4.842429 4.010729 3.629208 4.202083 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.127372 2.478878 1.079931 0.000000 10 H 2.134099 3.097116 1.081093 1.804599 0.000000 11 C 3.559358 4.290026 3.605735 4.343521 3.371552 12 H 3.628332 4.200660 4.045992 4.841536 4.010826 13 H 4.218764 5.084605 4.136480 4.933965 3.634657 14 C 3.274396 3.906672 3.000218 3.464197 2.897423 15 H 3.754452 4.458659 3.083212 3.360396 2.749581 16 H 3.077805 3.418819 2.964214 3.228679 3.232901 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124280 2.125998 0.000000 15 H 2.125997 3.099678 2.524158 1.080916 0.000000 16 H 2.124279 2.517273 3.099679 1.081767 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): 3.9794287 2.5684117 1.8298635 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434090506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731912292576E-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=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920964 0.000019684 0.000241134 2 1 0.000086439 0.000002423 0.000028135 3 1 0.000080203 0.000003003 0.000022893 4 6 0.000757460 0.000002148 0.000123756 5 1 0.000057543 -0.000000326 0.000008042 6 6 0.000757523 0.000001289 0.000123696 7 1 0.000057512 0.000000574 0.000008014 8 6 0.000921675 -0.000015343 0.000241233 9 1 0.000086514 -0.000002016 0.000028133 10 1 0.000080309 -0.000002612 0.000022930 11 6 -0.001626213 -0.000013696 -0.000364641 12 1 -0.000097486 0.000005042 0.000000787 13 1 -0.000179392 0.000004091 -0.000060288 14 6 -0.001626230 0.000006160 -0.000364396 15 1 -0.000179368 -0.000004926 -0.000060253 16 1 -0.000097454 -0.000005495 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626230 RMS 0.000425146 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 = 0.003979752 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 = 6.53177 # 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 0.739908 -1.504605 0.656316 2 1 0 0.761767 -2.583675 0.618977 3 1 0 0.191877 -1.118087 1.504253 4 6 0 1.330766 -0.731162 -0.258517 5 1 0 1.871245 -1.180524 -1.097280 6 6 0 1.327374 0.736985 -0.258638 7 1 0 1.865566 1.188702 -1.097607 8 6 0 0.733182 1.507840 0.656219 9 1 0 0.750051 2.586994 0.618704 10 1 0 0.187156 1.118934 1.504358 11 6 0 -1.969817 -0.668177 -0.414566 12 1 0 -1.566415 -1.261639 -1.224086 13 1 0 -2.362668 -1.267676 0.394566 14 6 0 -1.973052 0.659531 -0.413960 15 1 0 -2.368818 1.256368 0.395719 16 1 0 -1.572554 1.255691 -1.222939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079937 0.000000 3 H 1.081079 1.804560 0.000000 4 C 1.335757 2.127337 2.134043 0.000000 5 H 2.111883 2.478975 3.097120 1.094334 0.000000 6 C 2.491382 3.480934 2.799720 1.468150 2.162396 7 H 3.405474 4.289040 3.859039 2.162396 2.369233 8 C 3.012453 4.091785 2.812057 2.491381 3.405474 9 H 4.091784 5.170682 3.850114 3.480934 4.289041 10 H 2.812058 3.850116 2.237027 2.799720 3.859040 11 C 3.031338 3.492692 2.925270 3.304870 3.934763 12 H 2.985643 3.250398 3.249004 3.099578 3.440954 13 H 3.122599 3.397691 2.789172 3.788907 4.489902 14 C 3.631684 4.366301 3.395053 3.587953 4.316405 15 H 4.165941 4.959470 3.663884 4.250320 5.113280 16 H 4.061812 4.856176 4.023135 3.647870 4.220271 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.127338 2.478975 1.079937 0.000000 10 H 2.134043 3.097120 1.081079 1.804559 0.000000 11 C 3.587515 4.315635 3.631506 4.365944 3.395375 12 H 3.646999 4.218846 4.061244 4.855292 4.023251 13 H 4.249912 5.112566 4.166082 4.959610 3.664580 14 C 3.304987 3.934766 3.031273 3.492391 2.925320 15 H 3.789430 4.490503 3.123060 3.398181 2.789440 16 H 3.099761 3.441056 2.985169 3.249386 3.248605 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125945 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124276 2.517337 3.099674 1.081782 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): 3.9792975 2.5224547 1.8067256 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644049643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729704660435E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750418 0.000015314 0.000172487 2 1 0.000069387 0.000001839 0.000020162 3 1 0.000062521 0.000002380 0.000014751 4 6 0.000682049 0.000003139 0.000114414 5 1 0.000056396 -0.000000313 0.000010013 6 6 0.000682035 -0.000000048 0.000114301 7 1 0.000056348 0.000000557 0.000009973 8 6 0.000751053 -0.000011774 0.000172595 9 1 0.000069444 -0.000001510 0.000020155 10 1 0.000062627 -0.000002074 0.000014798 11 6 -0.001384575 -0.000016455 -0.000285234 12 1 -0.000078400 0.000007348 0.000012746 13 1 -0.000158184 0.000006393 -0.000059479 14 6 -0.001384612 0.000010047 -0.000285014 15 1 -0.000158147 -0.000007120 -0.000059452 16 1 -0.000078361 -0.000007722 0.000012782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384612 RMS 0.000360440 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 = 0.006565048 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 = 6.79304 # 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 0.750842 -1.504357 0.658614 2 1 0 0.773678 -2.583444 0.622185 3 1 0 0.201918 -1.117684 1.505893 4 6 0 1.341112 -0.731149 -0.256718 5 1 0 1.881849 -1.180577 -1.095281 6 6 0 1.337720 0.737019 -0.256841 7 1 0 1.876160 1.188801 -1.095617 8 6 0 0.744126 1.507643 0.658520 9 1 0 0.761971 2.586819 0.621910 10 1 0 0.197219 1.118581 1.506009 11 6 0 -1.990399 -0.668202 -0.418587 12 1 0 -1.577826 -1.261684 -1.223491 13 1 0 -2.392191 -1.267697 0.386182 14 6 0 -1.993634 0.659461 -0.417977 15 1 0 -2.398341 1.256250 0.387341 16 1 0 -1.583964 1.255685 -1.222339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079944 0.000000 3 H 1.081071 1.804523 0.000000 4 C 1.335702 2.127310 2.134003 0.000000 5 H 2.111908 2.479066 3.097132 1.094335 0.000000 6 C 2.491234 3.480848 2.799500 1.468172 2.162460 7 H 3.405402 4.289072 3.858861 2.162460 2.369385 8 C 3.012007 4.091356 2.811472 2.491234 3.405402 9 H 4.091355 5.170276 3.849471 3.480848 4.289073 10 H 2.811472 3.849472 2.236270 2.799500 3.858862 11 C 3.061686 3.520153 2.951595 3.336035 3.964183 12 H 3.003981 3.268508 3.261559 3.120307 3.463000 13 H 3.163682 3.436512 2.829427 3.826062 4.524349 14 C 3.656953 4.388210 3.417597 3.616674 4.343253 15 H 4.196653 4.985991 3.694330 4.283466 5.143571 16 H 4.075184 4.868229 4.033051 3.665515 4.238322 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.127310 2.479067 1.079944 0.000000 10 H 2.134003 3.097132 1.081071 1.804522 0.000000 11 C 3.616238 4.342477 3.656786 4.387862 3.417943 12 H 3.664646 4.236891 4.074629 4.867353 4.033189 13 H 4.283059 5.142852 4.196804 4.986140 3.695047 14 C 3.336150 3.964176 3.061631 3.519862 2.951669 15 H 3.826581 4.524938 3.164148 3.437005 2.829717 16 H 3.120486 3.463089 3.003516 3.267503 3.261179 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125902 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099681 1.081808 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): 3.9800010 2.4777610 1.7837919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911018139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000340 -0.000001 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727828398564E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607955 0.000010417 0.000115801 2 1 0.000055656 0.000001282 0.000013774 3 1 0.000047546 0.000001550 0.000007617 4 6 0.000612965 0.000003452 0.000105590 5 1 0.000054748 -0.000000172 0.000011710 6 6 0.000612877 -0.000000681 0.000105429 7 1 0.000054682 0.000000411 0.000011652 8 6 0.000608524 -0.000007543 0.000115920 9 1 0.000055695 -0.000001016 0.000013761 10 1 0.000047656 -0.000001318 0.000007681 11 6 -0.001177500 -0.000021151 -0.000218674 12 1 -0.000062759 0.000010926 0.000026699 13 1 -0.000138914 0.000010023 -0.000062616 14 6 -0.001177567 0.000015706 -0.000218477 15 1 -0.000138861 -0.000010648 -0.000062595 16 1 -0.000062705 -0.000011239 0.000026728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177567 RMS 0.000305629 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 = 0.011458248 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 = 7.05429 # 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 0.761218 -1.504148 0.660324 2 1 0 0.784897 -2.583251 0.624667 3 1 0 0.210640 -1.117363 1.506477 4 6 0 1.352010 -0.731133 -0.254764 5 1 0 1.893899 -1.180611 -1.092560 6 6 0 1.348615 0.737052 -0.254891 7 1 0 1.888192 1.188887 -1.092911 8 6 0 0.754511 1.507484 0.660233 9 1 0 0.773196 2.586679 0.624389 10 1 0 0.205967 1.118304 1.506607 11 6 0 -2.010926 -0.668230 -0.422156 12 1 0 -1.587174 -1.261711 -1.221289 13 1 0 -2.423780 -1.267729 0.377041 14 6 0 -2.014160 0.659394 -0.421543 15 1 0 -2.429930 1.256135 0.378205 16 1 0 -1.593311 1.255669 -1.220129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079951 0.000000 3 H 1.081070 1.804490 0.000000 4 C 1.335655 2.127289 2.133980 0.000000 5 H 2.111930 2.479144 3.097152 1.094338 0.000000 6 C 2.491111 3.480777 2.799332 1.468189 2.162512 7 H 3.405340 4.289098 3.858729 2.162512 2.369506 8 C 3.011640 4.091002 2.811005 2.491110 3.405340 9 H 4.091002 5.169943 3.848958 3.480777 4.289098 10 H 2.811005 3.848959 2.235672 2.799332 3.858730 11 C 3.091165 3.546797 2.976020 3.367687 3.994951 12 H 3.018971 3.283404 3.270119 3.139186 3.484397 13 H 3.206299 3.476712 2.870262 3.865709 4.561762 14 C 3.681586 4.409538 3.438584 3.645886 4.371362 15 H 4.228732 5.013655 3.725466 4.318907 5.176522 16 H 4.086136 4.878161 4.039790 3.681607 4.255863 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.127289 2.479144 1.079951 0.000000 10 H 2.133980 3.097152 1.081069 1.804489 0.000000 11 C 3.645451 4.370574 3.681432 4.409197 3.438959 12 H 3.680739 4.254419 4.085591 4.877292 4.039955 13 H 4.318501 5.175792 4.228893 5.013810 3.726210 14 C 3.367797 3.994928 3.091122 3.546513 2.976125 15 H 3.866220 4.562333 3.206771 3.477207 2.870582 16 H 3.139360 3.484466 3.018517 3.282406 3.269764 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081001 1.804052 0.000000 14 C 1.327629 2.124278 2.125871 0.000000 15 H 2.125870 3.099704 2.523871 1.081000 0.000000 16 H 2.124277 2.517388 3.099705 1.081849 1.804053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816087 2.4344729 1.7611349 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7247941011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229315458E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489496 0.000006957 0.000068963 2 1 0.000044519 0.000000886 0.000008747 3 1 0.000035171 0.000000765 0.000001176 4 6 0.000550694 0.000002960 0.000097419 5 1 0.000052629 0.000000063 0.000013406 6 6 0.000550519 -0.000000483 0.000097203 7 1 0.000052548 0.000000171 0.000013324 8 6 0.000490019 -0.000004630 0.000069105 9 1 0.000044542 -0.000000672 0.000008730 10 1 0.000035286 -0.000000595 0.000001262 11 6 -0.001001077 -0.000028934 -0.000162964 12 1 -0.000051274 0.000016540 0.000044260 13 1 -0.000120384 0.000015770 -0.000071070 14 6 -0.001001188 0.000024309 -0.000162786 15 1 -0.000120305 -0.000016291 -0.000071053 16 1 -0.000051194 -0.000016816 0.000044279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001188 RMS 0.000259624 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 = 0.020491130 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 = 7.31552 # 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 0.770938 -1.503981 0.661383 2 1 0 0.795370 -2.583097 0.626392 3 1 0 0.217820 -1.117125 1.505850 4 6 0 1.363440 -0.731114 -0.252667 5 1 0 1.907471 -1.180625 -1.089064 6 6 0 1.360039 0.737084 -0.252799 7 1 0 1.901736 1.188960 -1.089436 8 6 0 0.764244 1.507363 0.661295 9 1 0 0.783673 2.586574 0.626109 10 1 0 0.213182 1.118102 1.506001 11 6 0 -2.031285 -0.668261 -0.425200 12 1 0 -1.593820 -1.261715 -1.217013 13 1 0 -2.457826 -1.267773 0.366834 14 6 0 -2.034519 0.659331 -0.424584 15 1 0 -2.463975 1.256022 0.368005 16 1 0 -1.599955 1.255644 -1.215847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079960 0.000000 3 H 1.081075 1.804463 0.000000 4 C 1.335616 2.127273 2.133971 0.000000 5 H 2.111949 2.479210 3.097181 1.094344 0.000000 6 C 2.491012 3.480723 2.799215 1.468202 2.162551 7 H 3.405291 4.289117 3.858642 2.162551 2.369593 8 C 3.011351 4.090727 2.810656 2.491012 3.405290 9 H 4.090727 5.169684 3.848574 3.480722 4.289117 10 H 2.810656 3.848575 2.235232 2.799215 3.858643 11 C 3.119542 3.572453 2.998151 3.399687 4.027037 12 H 3.029711 3.294301 3.273673 3.155453 3.504566 13 H 3.250765 3.518626 2.911895 3.908178 4.602504 14 C 3.705378 4.430142 3.457658 3.675461 4.400710 15 H 4.262435 5.042711 3.757465 4.356954 5.212469 16 H 4.093978 4.885423 4.042521 3.695488 4.272413 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.127273 2.479210 1.079960 0.000000 10 H 2.133972 3.097181 1.081074 1.804462 0.000000 11 C 3.675023 4.399902 3.705238 4.429807 3.458071 12 H 3.694617 4.270948 4.093446 4.884558 4.042721 13 H 4.356546 5.211722 4.262607 5.042870 3.758242 14 C 3.399791 4.026989 3.119513 3.572174 2.998297 15 H 3.908680 4.603050 3.251244 3.519120 2.912254 16 H 3.155619 3.504607 3.029268 3.293306 3.273353 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081051 1.804194 0.000000 14 C 1.327596 2.124283 2.125856 0.000000 15 H 2.125855 3.099750 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099751 1.081911 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): 3.9842528 2.3927876 1.7388686 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674277404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724858701566E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391746 0.000005645 0.000029903 2 1 0.000035471 0.000000690 0.000004827 3 1 0.000025277 0.000000059 -0.000004915 4 6 0.000495292 0.000001509 0.000090341 5 1 0.000050059 0.000000417 0.000015395 6 6 0.000495029 0.000000696 0.000090056 7 1 0.000049967 -0.000000187 0.000015279 8 6 0.000392246 -0.000003762 0.000030077 9 1 0.000035483 -0.000000515 0.000004804 10 1 0.000025389 0.000000058 -0.000004796 11 6 -0.000851914 -0.000041493 -0.000116380 12 1 -0.000045235 0.000025308 0.000067646 13 1 -0.000100864 0.000024778 -0.000086842 14 6 -0.000852089 0.000037560 -0.000116214 15 1 -0.000100743 -0.000025183 -0.000086836 16 1 -0.000045114 -0.000025581 0.000067655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852089 RMS 0.000221658 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 = 0.036673780 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 = 7.57672 # 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 0.779889 -1.503848 0.661726 2 1 0 0.805014 -2.582976 0.627328 3 1 0 0.223243 -1.116953 1.503870 4 6 0 1.375348 -0.731091 -0.250447 5 1 0 1.922590 -1.180622 -1.084747 6 6 0 1.371940 0.737116 -0.250586 7 1 0 1.916817 1.189023 -1.085149 8 6 0 0.773207 1.507273 0.661643 9 1 0 0.793318 2.586500 0.627038 10 1 0 0.218649 1.117958 1.504048 11 6 0 -2.051314 -0.668293 -0.427639 12 1 0 -1.597055 -1.261693 -1.210105 13 1 0 -2.494688 -1.267834 0.355171 14 6 0 -2.054548 0.659270 -0.427020 15 1 0 -2.500837 1.255913 0.356348 16 1 0 -1.603189 1.255606 -1.208933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081087 1.804441 0.000000 4 C 1.335584 2.127263 2.133978 0.000000 5 H 2.111968 2.479269 3.097220 1.094353 0.000000 6 C 2.490935 3.480682 2.799141 1.468211 2.162581 7 H 3.405251 4.289134 3.858593 2.162581 2.369652 8 C 3.011129 4.090517 2.810403 2.490935 3.405251 9 H 4.090517 5.169489 3.848295 3.480682 4.289134 10 H 2.810403 3.848296 2.234916 2.799141 3.858594 11 C 3.146519 3.596885 3.017555 3.431816 4.060319 12 H 3.035170 3.300286 3.271100 3.168227 3.522810 13 H 3.297353 3.562542 2.954560 3.953738 4.646861 14 C 3.728067 4.449822 3.474426 3.705195 4.431189 15 H 4.297987 5.073376 3.790502 4.397862 5.251681 16 H 4.097928 4.889378 4.040320 3.706393 4.287394 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.127263 2.479270 1.079969 0.000000 10 H 2.133978 3.097220 1.081086 1.804440 0.000000 11 C 3.704752 4.430351 3.727941 4.449489 3.474888 12 H 3.705515 4.285898 4.097409 4.888514 4.040564 13 H 4.397451 5.250909 4.298172 5.073537 3.791322 14 C 3.431910 4.060236 3.146505 3.596608 3.017755 15 H 3.954227 4.647371 3.297840 3.563031 2.954971 16 H 3.168383 3.522812 3.034740 3.299290 3.270827 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081121 1.804404 0.000000 14 C 1.327567 2.124294 2.125859 0.000000 15 H 2.125858 3.099828 2.523754 1.081120 0.000000 16 H 2.124293 2.517307 3.099829 1.082002 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): 3.9881007 2.3529741 1.7171511 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216328699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672240078E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-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=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-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 0.000312060 0.000006564 -0.000003221 2 1 0.000028147 0.000000683 0.000001767 3 1 0.000017740 -0.000000633 -0.000010970 4 6 0.000446606 -0.000001075 0.000084873 5 1 0.000047033 0.000000931 0.000017936 6 6 0.000446246 0.000003026 0.000084506 7 1 0.000046934 -0.000000701 0.000017769 8 6 0.000312557 -0.000005027 -0.000003001 9 1 0.000028148 -0.000000540 0.000001735 10 1 0.000017849 0.000000703 -0.000010799 11 6 -0.000727101 -0.000060978 -0.000077479 12 1 -0.000046644 0.000038666 0.000099507 13 1 -0.000077965 0.000038511 -0.000112400 14 6 -0.000727373 0.000057624 -0.000077317 15 1 -0.000077779 -0.000038775 -0.000112408 16 1 -0.000046459 -0.000038979 0.000099502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727373 RMS 0.000191481 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 = 0.064420771 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 = 7.83788 # 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 0.787948 -1.503743 0.661301 2 1 0 0.813731 -2.582883 0.627455 3 1 0 0.226736 -1.116830 1.500427 4 6 0 1.387637 -0.731067 -0.248129 5 1 0 1.939193 -1.180604 -1.079594 6 6 0 1.384216 0.737147 -0.248279 7 1 0 1.933365 1.189079 -1.080039 8 6 0 0.781281 1.507206 0.661224 9 1 0 0.802030 2.586447 0.627155 10 1 0 0.222202 1.117855 1.500645 11 6 0 -2.070803 -0.668326 -0.429399 12 1 0 -1.596218 -1.261641 -1.199950 13 1 0 -2.534584 -1.267910 0.341597 14 6 0 -2.074036 0.659213 -0.428777 15 1 0 -2.540732 1.255807 0.342780 16 1 0 -1.602351 1.255554 -1.198772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081107 1.804426 0.000000 4 C 1.335559 2.127260 2.133998 0.000000 5 H 2.111990 2.479328 3.097270 1.094364 0.000000 6 C 2.490875 3.480655 2.799100 1.468218 2.162604 7 H 3.405222 4.289150 3.858575 2.162604 2.369690 8 C 3.010957 4.090357 2.810222 2.490875 3.405222 9 H 4.090358 5.169344 3.848094 3.480655 4.289150 10 H 2.810222 3.848094 2.234690 2.799100 3.858576 11 C 3.171752 3.619807 3.033821 3.463756 4.094540 12 H 3.034323 3.300446 3.261314 3.176612 3.538387 13 H 3.346199 3.608612 2.998433 4.002474 4.694900 14 C 3.749348 4.468334 3.488511 3.734795 4.462567 15 H 4.335514 5.105781 3.824713 4.441725 5.294240 16 H 4.097210 4.889392 4.032300 3.713545 4.300187 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.127260 2.479328 1.079978 0.000000 10 H 2.133998 3.097270 1.081106 1.804425 0.000000 11 C 3.734342 4.461687 3.749238 4.468000 3.489037 12 H 3.712656 4.298646 4.096704 4.888526 4.032600 13 H 4.441306 5.293431 4.335711 5.105939 3.825589 14 C 3.463836 4.094407 3.171755 3.619528 3.034094 15 H 4.002945 4.695360 3.346697 3.609090 2.998914 16 H 3.176754 3.538334 3.033911 3.299445 3.261105 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124312 2.125884 0.000000 15 H 2.125883 3.099946 2.523725 1.081216 0.000000 16 H 2.124311 2.517203 3.099947 1.082129 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): 3.9933184 2.3153645 1.6961820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906056189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629257393E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248243 0.000009502 -0.000031802 2 1 0.000022275 0.000000835 -0.000000635 3 1 0.000012412 -0.000001373 -0.000017161 4 6 0.000404375 -0.000004818 0.000081362 5 1 0.000043576 0.000001633 0.000021169 6 6 0.000403897 0.000006521 0.000080877 7 1 0.000043480 -0.000001395 0.000020923 8 6 0.000248769 -0.000008218 -0.000031511 9 1 0.000022267 -0.000000713 -0.000000679 10 1 0.000012506 0.000001398 -0.000016909 11 6 -0.000624125 -0.000089457 -0.000045115 12 1 -0.000058029 0.000057994 0.000142037 13 1 -0.000048820 0.000058376 -0.000149797 14 6 -0.000624533 0.000086580 -0.000044948 15 1 -0.000048541 -0.000058456 -0.000149823 16 1 -0.000057752 -0.000058408 0.000142013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624533 RMS 0.000169651 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 = 0.106106120 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 = 8.09900 # 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 0.795018 -1.503660 0.660089 2 1 0 0.821438 -2.582811 0.626774 3 1 0 0.228228 -1.116744 1.495493 4 6 0 1.400154 -0.731042 -0.245746 5 1 0 1.957089 -1.180576 -1.073638 6 6 0 1.396714 0.737178 -0.245911 7 1 0 1.951184 1.189130 -1.074141 8 6 0 0.788369 1.507157 0.660021 9 1 0 0.809728 2.586412 0.626461 10 1 0 0.223772 1.117780 1.495765 11 6 0 -2.089513 -0.668358 -0.430430 12 1 0 -1.590884 -1.261554 -1.185978 13 1 0 -2.577444 -1.268002 0.325643 14 6 0 -2.092746 0.659160 -0.429805 15 1 0 -2.583591 1.255707 0.326831 16 1 0 -1.597015 1.255488 -1.184795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081136 1.804417 0.000000 4 C 1.335540 2.127264 2.134031 0.000000 5 H 2.112014 2.479389 3.097333 1.094378 0.000000 6 C 2.490829 3.480639 2.799085 1.468224 2.162622 7 H 3.405201 4.289169 3.858582 2.162621 2.369713 8 C 3.010825 4.090237 2.810094 2.490829 3.405201 9 H 4.090237 5.169236 3.847951 3.480639 4.289169 10 H 2.810094 3.847951 2.234529 2.799085 3.858583 11 C 3.194915 3.640940 3.046663 3.495113 4.129295 12 H 3.026402 3.294099 3.243520 3.179903 3.550675 13 H 3.397189 3.656747 3.043554 4.054146 4.746327 14 C 3.768931 4.485443 3.499647 3.763893 4.494476 15 H 4.374947 5.139884 3.860132 4.488344 5.339903 16 H 4.091249 4.885001 4.017827 3.716333 4.310269 6 7 8 9 10 6 C 0.000000 7 H 1.094377 0.000000 8 C 1.335539 2.112013 0.000000 9 H 2.127264 2.479389 1.079988 0.000000 10 H 2.134031 3.097331 1.081135 1.804415 0.000000 11 C 3.763424 4.493535 3.768840 4.485103 3.500259 12 H 3.715427 4.308666 4.090760 4.884129 4.018203 13 H 4.487912 5.339041 4.375159 5.140033 3.861083 14 C 3.495173 4.129093 3.194940 3.640653 3.047033 15 H 4.054594 4.746718 3.397698 3.657207 3.044128 16 H 3.180025 3.550544 3.026011 3.293086 3.243398 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081340 1.805088 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125931 3.100107 2.523717 1.081339 0.000000 16 H 2.124336 2.517049 3.100107 1.082296 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): 4.0000240 2.2802971 1.6761756 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7776410126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000422 -0.000001 -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) = 0.721692690890E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198361 0.000013969 -0.000056589 2 1 0.000017639 0.000001100 -0.000002527 3 1 0.000009033 -0.000002170 -0.000023395 4 6 0.000368296 -0.000009506 0.000079776 5 1 0.000039800 0.000002491 0.000024982 6 6 0.000367688 0.000010959 0.000079136 7 1 0.000039719 -0.000002235 0.000024620 8 6 0.000198935 -0.000012848 -0.000056197 9 1 0.000017623 -0.000000991 -0.000002587 10 1 0.000009101 0.000002151 -0.000023025 11 6 -0.000540689 -0.000127605 -0.000018443 12 1 -0.000081534 0.000083741 0.000195138 13 1 -0.000010982 0.000084828 -0.000198834 14 6 -0.000541280 0.000125111 -0.000018260 15 1 -0.000010578 -0.000084669 -0.000198885 16 1 -0.000081131 -0.000084324 0.000195091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541280 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 = 0.169587702 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 = 8.36010 # 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 0.801065 -1.503595 0.658128 2 1 0 0.828111 -2.582757 0.625336 3 1 0 0.227811 -1.116689 1.489159 4 6 0 1.412714 -0.731016 -0.243335 5 1 0 1.975962 -1.180540 -1.066971 6 6 0 1.409248 0.737209 -0.243521 7 1 0 1.969950 1.189177 -1.067555 8 6 0 0.794438 1.507121 0.658072 9 1 0 0.816384 2.586390 0.625003 10 1 0 0.223460 1.117726 1.489506 11 6 0 -2.107241 -0.668390 -0.430737 12 1 0 -1.581089 -1.261432 -1.167803 13 1 0 -2.622810 -1.268109 0.306917 14 6 0 -2.110473 0.659110 -0.430109 15 1 0 -2.628956 1.255612 0.308110 16 1 0 -1.587219 1.255403 -1.166615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081171 1.804413 0.000000 4 C 1.335525 2.127274 2.134075 0.000000 5 H 2.112040 2.479451 3.097404 1.094393 0.000000 6 C 2.490795 3.480633 2.799091 1.468229 2.162636 7 H 3.405187 4.289191 3.858608 2.162635 2.369724 8 C 3.010724 4.090148 2.810009 2.490795 3.405186 9 H 4.090148 5.169161 3.847854 3.480633 4.289191 10 H 2.810008 3.847853 2.234419 2.799091 3.858609 11 C 3.215811 3.660107 3.056049 3.525497 4.164089 12 H 3.011200 3.281081 3.217533 3.177867 3.559399 13 H 3.449888 3.706555 3.089768 4.108126 4.800411 14 C 3.786636 4.500994 3.507794 3.792121 4.526462 15 H 4.415969 5.175425 3.896640 4.537166 5.388038 16 H 4.079909 4.876103 3.996784 3.714553 4.317407 6 7 8 9 10 6 C 0.000000 7 H 1.094392 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.127274 2.479450 1.079999 0.000000 10 H 2.134074 3.097402 1.081169 1.804411 0.000000 11 C 3.791630 4.525438 3.786568 4.500641 3.508520 12 H 3.713621 4.315717 4.079440 4.875220 3.997259 13 H 4.536715 5.387103 4.416197 5.175559 3.897689 14 C 3.525529 4.163792 3.215862 3.659804 3.056549 15 H 4.108544 4.800709 3.450413 3.706988 3.090466 16 H 3.177962 3.559164 3.010836 3.280051 3.217529 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081484 1.805554 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100300 2.523730 1.081483 0.000000 16 H 2.124364 2.516843 3.100300 1.082498 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): 4.0082405 2.2480012 1.6573047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852213484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830062738E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-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 0.000160552 0.000019123 -0.000077576 2 1 0.000014068 0.000001407 -0.000004002 3 1 0.000007190 -0.000002958 -0.000029234 4 6 0.000338018 -0.000014545 0.000079604 5 1 0.000035951 0.000003403 0.000028950 6 6 0.000337245 0.000015742 0.000078753 7 1 0.000035893 -0.000003117 0.000028422 8 6 0.000161200 -0.000018079 -0.000077047 9 1 0.000014040 -0.000001305 -0.000004085 10 1 0.000007226 0.000002890 -0.000028696 11 6 -0.000474568 -0.000173092 0.000003086 12 1 -0.000117279 0.000114342 0.000254462 13 1 0.000036005 0.000116286 -0.000255121 14 6 -0.000475373 0.000170900 0.000003297 15 1 0.000036558 -0.000115837 -0.000255199 16 1 -0.000116726 -0.000115161 0.000254387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475373 RMS 0.000155806 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 = 0.248304925 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 = 8.62122 # 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 0.806158 -1.503546 0.655517 2 1 0 0.833822 -2.582719 0.623243 3 1 0 0.225763 -1.116659 1.481639 4 6 0 1.425146 -0.730991 -0.240926 5 1 0 1.995427 -1.180498 -1.059739 6 6 0 1.421644 0.737239 -0.241140 7 1 0 1.989269 1.189221 -1.060435 8 6 0 0.799557 1.507096 0.655478 9 1 0 0.822068 2.586380 0.622885 10 1 0 0.221553 1.117690 1.482090 11 6 0 -2.123896 -0.668421 -0.430391 12 1 0 -1.567454 -1.261277 -1.145353 13 1 0 -2.669875 -1.268228 0.285197 14 6 0 -2.127127 0.659064 -0.429760 15 1 0 -2.676018 1.255525 0.286395 16 1 0 -1.573581 1.255300 -1.144160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 H 1.081211 1.804414 0.000000 4 C 1.335514 2.127287 2.134125 0.000000 5 H 2.112066 2.479512 3.097480 1.094409 0.000000 6 C 2.490770 3.480635 2.799114 1.468234 2.162647 7 H 3.405177 4.289215 3.858649 2.162647 2.369727 8 C 3.010649 4.090086 2.809960 2.490770 3.405177 9 H 4.090087 5.169112 3.847796 3.480635 4.289214 10 H 2.809958 3.847794 2.234353 2.799114 3.858651 11 C 3.234478 3.677334 3.062299 3.554647 4.198467 12 H 2.989291 3.261943 3.183965 3.170938 3.564824 13 H 3.503615 3.757400 3.136745 4.163487 4.856088 14 C 3.802482 4.514997 3.513223 3.819235 4.558104 15 H 4.458057 5.211964 3.933980 4.587359 5.437709 16 H 4.063646 4.863095 3.969716 3.708577 4.321811 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112064 0.000000 9 H 2.127288 2.479511 1.080010 0.000000 10 H 2.134123 3.097477 1.081209 1.804411 0.000000 11 C 3.818711 4.556963 3.802442 4.514623 3.514101 12 H 3.707610 4.320003 4.063204 4.862195 3.970326 13 H 4.586879 5.436671 4.458306 5.212072 3.935164 14 C 3.554641 4.198039 3.234561 3.677005 3.062974 15 H 4.163862 4.856258 3.504159 3.757792 3.137611 16 H 3.170994 3.564445 2.988960 3.260883 3.184122 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081632 1.806061 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.126073 3.100502 2.523761 1.081631 0.000000 16 H 2.124385 2.516584 3.100502 1.082718 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): 4.0178667 2.2184680 1.6396297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139477287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015313799E-01 A.U. after 11 cycles NFock= 10 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=1.22D-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=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133025 0.000023929 -0.000094159 2 1 0.000011402 0.000001686 -0.000005118 3 1 0.000006414 -0.000003630 -0.000034019 4 6 0.000313028 -0.000019143 0.000080023 5 1 0.000032323 0.000004225 0.000032431 6 6 0.000312060 0.000020050 0.000078879 7 1 0.000032314 -0.000003884 0.000031679 8 6 0.000133765 -0.000022866 -0.000093440 9 1 0.000011371 -0.000001580 -0.000005230 10 1 0.000006382 0.000003502 -0.000033255 11 6 -0.000423515 -0.000220282 0.000019737 12 1 -0.000162134 0.000145997 0.000311485 13 1 0.000089413 0.000148931 -0.000310137 14 6 -0.000424535 0.000218323 0.000019980 15 1 0.000090120 -0.000148159 -0.000310241 16 1 -0.000161431 -0.000147098 0.000311385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424535 RMS 0.000162561 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 = 0.333124339 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 = 8.88237 # 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 0.810472 -1.503510 0.652407 2 1 0 0.838741 -2.582696 0.620643 3 1 0 0.222523 -1.116654 1.473240 4 6 0 1.437343 -0.730966 -0.238536 5 1 0 2.015117 -1.180452 -1.052112 6 6 0 1.433794 0.737269 -0.238788 7 1 0 2.008767 1.189263 -1.052955 8 6 0 0.803905 1.507081 0.652391 9 1 0 0.826950 2.586380 0.620251 10 1 0 0.218494 1.117674 1.473827 11 6 0 -2.139553 -0.668449 -0.429526 12 1 0 -1.551110 -1.261094 -1.118912 13 1 0 -2.717656 -1.268354 0.260491 14 6 0 -2.142783 0.659020 -0.428893 15 1 0 -2.723797 1.255446 0.261695 16 1 0 -1.557233 1.255178 -1.117714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081253 1.804418 0.000000 4 C 1.335504 2.127303 2.134179 0.000000 5 H 2.112088 2.479567 3.097558 1.094424 0.000000 6 C 2.490753 3.480643 2.799152 1.468240 2.162657 7 H 3.405172 4.289238 3.858703 2.162656 2.369724 8 C 3.010598 4.090048 2.809944 2.490753 3.405172 9 H 4.090049 5.169089 3.847776 3.480643 4.289238 10 H 2.809942 3.847774 2.234331 2.799152 3.858705 11 C 3.251239 3.692890 3.066074 3.582538 4.232144 12 H 2.961993 3.237911 3.144183 3.160214 3.567763 13 H 3.557610 3.808565 3.184090 4.219223 4.912209 14 C 3.816734 4.527663 3.516504 3.845205 4.589138 15 H 4.500616 5.248985 3.971838 4.638011 5.487894 16 H 4.043478 4.846839 3.937786 3.699352 4.324150 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112086 0.000000 9 H 2.127303 2.479566 1.080023 0.000000 10 H 2.134177 3.097553 1.081250 1.804414 0.000000 11 C 3.844637 4.587845 3.816729 4.527260 3.517580 12 H 3.698341 4.322190 4.043068 4.845917 3.938569 13 H 4.637493 5.486721 4.500891 5.249060 3.973196 14 C 3.582480 4.231546 3.251362 3.692524 3.066975 15 H 4.219544 4.912214 3.558180 3.808904 3.185172 16 H 3.160218 3.567197 2.961705 3.236811 3.144550 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806554 0.000000 14 C 1.327473 2.124393 2.126147 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516280 3.100684 1.082935 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): 4.0286835 2.1913843 1.6230553 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619020062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230783269E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114222 0.000027508 -0.000105504 2 1 0.000009542 0.000001873 -0.000005881 3 1 0.000006258 -0.000004084 -0.000037154 4 6 0.000292484 -0.000022596 0.000080183 5 1 0.000029157 0.000004821 0.000034847 6 6 0.000291301 0.000023211 0.000078695 7 1 0.000029197 -0.000004417 0.000033835 8 6 0.000115072 -0.000026366 -0.000104562 9 1 0.000009501 -0.000001760 -0.000006027 10 1 0.000006161 0.000003893 -0.000036133 11 6 -0.000385311 -0.000262152 0.000031552 12 1 -0.000210277 0.000173963 0.000356574 13 1 0.000143899 0.000177999 -0.000354299 14 6 -0.000386509 0.000260367 0.000031834 15 1 0.000144741 -0.000176907 -0.000354422 16 1 -0.000209439 -0.000175355 0.000356462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386509 RMS 0.000172994 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420143031 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 0.810423 -1.503508 0.652459 2 1 0 0.838663 -2.582694 0.620684 3 1 0 0.222809 -1.116651 1.473482 4 6 0 1.436977 -0.730967 -0.238661 5 1 0 2.014441 -1.180456 -1.052405 6 6 0 1.433429 0.737269 -0.238913 7 1 0 2.008097 1.189264 -1.053246 8 6 0 0.803854 1.507079 0.652443 9 1 0 0.826872 2.586379 0.620292 10 1 0 0.218773 1.117672 1.474067 11 6 0 -2.139163 -0.668449 -0.429462 12 1 0 -1.549759 -1.261071 -1.116850 13 1 0 -2.718229 -1.268345 0.258543 14 6 0 -2.142393 0.659022 -0.428829 15 1 0 -2.724369 1.255436 0.259747 16 1 0 -1.555883 1.255159 -1.115652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081215 1.804390 0.000000 4 C 1.335472 2.127286 2.134102 0.000000 5 H 2.112009 2.479506 3.097438 1.094387 0.000000 6 C 2.490735 3.480634 2.799092 1.468241 2.162640 7 H 3.405125 4.289206 3.858608 2.162641 2.369728 8 C 3.010594 4.090045 2.809925 2.490735 3.405124 9 H 4.090046 5.169086 3.847760 3.480634 4.289204 10 H 2.809924 3.847758 2.234327 2.799094 3.858610 11 C 3.250836 3.692504 3.066104 3.581772 4.231150 12 H 2.959677 3.235780 3.142081 3.157977 3.565694 13 H 3.558350 3.809217 3.185717 4.219209 4.911667 14 C 3.816391 4.527350 3.516530 3.844492 4.588223 15 H 4.501194 5.249449 3.973136 4.637996 5.487406 16 H 4.041764 4.845392 3.936095 3.697434 4.322433 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.127286 2.479506 1.080024 0.000000 10 H 2.134102 3.097437 1.081214 1.804388 0.000000 11 C 3.843926 4.586935 3.816385 4.526947 3.517601 12 H 3.696424 4.320478 4.041355 4.844472 3.936874 13 H 4.637479 5.486237 4.501467 5.249524 3.974489 14 C 3.581716 4.230559 3.250957 3.692140 3.066999 15 H 4.219531 4.911677 3.558918 3.809556 3.186792 16 H 3.157984 3.565135 2.959388 3.234682 3.142443 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516238 3.099602 1.082174 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288895 2.1921610 1.6234507 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732079546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719215937316E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103457 0.000000786 -0.000084048 2 1 0.000009946 0.000000037 -0.000005992 3 1 -0.000007543 -0.000000034 -0.000018626 4 6 0.000307185 0.000000567 0.000060092 5 1 0.000041972 0.000000114 0.000016557 6 6 0.000305815 0.000000819 0.000058996 7 1 0.000041514 0.000000073 0.000016194 8 6 0.000104396 -0.000000280 -0.000083395 9 1 0.000009853 0.000000011 -0.000006076 10 1 -0.000007111 0.000000007 -0.000018294 11 6 -0.000389117 -0.000001217 0.000027672 12 1 0.000037595 0.000000838 0.000063629 13 1 -0.000103252 0.000000139 -0.000059057 14 6 -0.000389074 -0.000000578 0.000027751 15 1 -0.000103242 -0.000000578 -0.000059044 16 1 0.000037607 -0.000000702 0.000063641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389117 RMS 0.000109851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625677 Magnitude of analytic gradient = 0.0007610705 Magnitude of difference = 0.0000048458 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 = 0.692965328 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 = 9.14357 # 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 0.814282 -1.503486 0.648970 2 1 0 0.843136 -2.582685 0.617699 3 1 0 0.218629 -1.116673 1.464308 4 6 0 1.449291 -0.730942 -0.236177 5 1 0 2.034754 -1.180404 -1.044271 6 6 0 1.445679 0.737300 -0.236479 7 1 0 2.028158 1.189303 -1.045308 8 6 0 0.807756 1.507076 0.648984 9 1 0 0.831293 2.586391 0.617262 10 1 0 0.214830 1.117678 1.465073 11 6 0 -2.154470 -0.668476 -0.428300 12 1 0 -1.533562 -1.260895 -1.089084 13 1 0 -2.765173 -1.268485 0.233069 14 6 0 -2.157697 0.658978 -0.427664 15 1 0 -2.771309 1.255375 0.234280 16 1 0 -1.539679 1.255042 -1.087878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.081296 1.804424 0.000000 4 C 1.335495 2.127318 2.134237 0.000000 5 H 2.112108 2.479615 3.097635 1.094440 0.000000 6 C 2.490743 3.480657 2.799204 1.468246 2.162666 7 H 3.405171 4.289261 3.858769 2.162665 2.369717 8 C 3.010569 4.090033 2.809962 2.490743 3.405170 9 H 4.090035 5.169089 3.847795 3.480657 4.289260 10 H 2.809959 3.847791 2.234355 2.799204 3.858771 11 C 3.266686 3.707283 3.068297 3.609419 4.265101 12 H 2.931221 3.210752 3.100126 3.147334 3.569505 13 H 3.611191 3.859398 3.231419 4.274442 4.967762 14 C 3.829889 4.539401 3.518440 3.870260 4.619543 15 H 4.543098 5.286011 4.009901 4.688309 5.537684 16 H 4.020852 4.828555 3.902606 3.688288 4.325491 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335494 2.112105 0.000000 9 H 2.127318 2.479613 1.080037 0.000000 10 H 2.134234 3.097628 1.081293 1.804419 0.000000 11 C 3.869635 4.618054 3.829928 4.538958 3.519772 12 H 3.687221 4.323336 4.020487 4.827604 3.903614 13 H 4.687742 5.536334 4.543407 5.286042 4.011487 14 C 3.609295 4.264284 3.266857 3.706865 3.069486 15 H 4.274693 4.967554 3.611791 3.859665 3.232775 16 H 3.147269 3.568697 2.930983 3.209595 3.100762 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806934 0.000000 14 C 1.327459 2.124367 2.126196 0.000000 15 H 2.126195 3.100794 2.523867 1.081840 0.000000 16 H 2.124366 2.515945 3.100794 1.083107 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403817 2.1661455 1.6073286 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247084160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000408 -0.000001 -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) = 0.718467603937E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103047 0.000029820 -0.000111231 2 1 0.000008379 0.000001982 -0.000006281 3 1 0.000006658 -0.000004331 -0.000038601 4 6 0.000274989 -0.000024920 0.000079818 5 1 0.000026315 0.000005196 0.000036117 6 6 0.000273552 0.000025206 0.000077894 7 1 0.000026418 -0.000004706 0.000034784 8 6 0.000104021 -0.000028521 -0.000110018 9 1 0.000008330 -0.000001853 -0.000006472 10 1 0.000006475 0.000004066 -0.000037263 11 6 -0.000357759 -0.000286175 0.000038366 12 1 -0.000247623 0.000189695 0.000374832 13 1 0.000186014 0.000194832 -0.000372628 14 6 -0.000359016 0.000284517 0.000038686 15 1 0.000186923 -0.000193489 -0.000372744 16 1 -0.000246724 -0.000191319 0.000374740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374832 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 = 0.462189426 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 0.814238 -1.503484 0.649047 2 1 0 0.843060 -2.582684 0.617760 3 1 0 0.218998 -1.116670 1.464631 4 6 0 1.448849 -0.730944 -0.236337 5 1 0 2.033928 -1.180409 -1.044651 6 6 0 1.445240 0.737299 -0.236637 7 1 0 2.027342 1.189304 -1.045684 8 6 0 0.807711 1.507073 0.649059 9 1 0 0.831219 2.586389 0.617323 10 1 0 0.215189 1.117677 1.465392 11 6 0 -2.154016 -0.668476 -0.428228 12 1 0 -1.532170 -1.260870 -1.086788 13 1 0 -2.765666 -1.268473 0.230894 14 6 0 -2.157243 0.658980 -0.427592 15 1 0 -2.771801 1.255363 0.232106 16 1 0 -1.538287 1.255021 -1.085582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081256 1.804395 0.000000 4 C 1.335460 2.127299 2.134154 0.000000 5 H 2.112022 2.479547 3.097505 1.094399 0.000000 6 C 2.490724 3.480647 2.799140 1.468248 2.162648 7 H 3.405119 4.289226 3.858667 2.162649 2.369722 8 C 3.010564 4.090030 2.809942 2.490724 3.405118 9 H 4.090031 5.169086 3.847778 3.480647 4.289223 10 H 2.809940 3.847775 2.234351 2.799142 3.858669 11 C 3.266235 3.706851 3.068385 3.608512 4.263910 12 H 2.928756 3.208487 3.097922 3.144926 3.567255 13 H 3.611896 3.860015 3.233167 4.274269 4.966979 14 C 3.829504 4.539048 3.518517 3.869414 4.618445 15 H 4.543650 5.286450 4.011301 4.688149 5.536978 16 H 4.019037 4.827024 3.900840 3.686225 4.323623 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.127299 2.479547 1.080038 0.000000 10 H 2.134154 3.097504 1.081254 1.804391 0.000000 11 C 3.868792 4.616964 3.829542 4.538607 3.519840 12 H 3.685160 4.321477 4.018671 4.826075 3.901842 13 H 4.687583 5.535634 4.543957 5.286480 4.012878 14 C 3.608390 4.263102 3.266404 3.706435 3.069564 15 H 4.274522 4.966779 3.612494 3.860282 3.234511 16 H 3.144864 3.566458 2.928517 3.207333 3.098549 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123930 2.125761 0.000000 15 H 2.125760 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515898 3.099611 1.082277 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): 4.0405637 2.1670267 1.6077880 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1372972569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450111629E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090837 0.000000520 -0.000087297 2 1 0.000008793 0.000000012 -0.000006344 3 1 -0.000008157 -0.000000090 -0.000018832 4 6 0.000291594 0.000000488 0.000057786 5 1 0.000040327 0.000000120 0.000016385 6 6 0.000289877 0.000000825 0.000056394 7 1 0.000039758 0.000000060 0.000015925 8 6 0.000091966 -0.000000069 -0.000086480 9 1 0.000008673 0.000000030 -0.000006451 10 1 -0.000007625 0.000000059 -0.000018413 11 6 -0.000361947 -0.000001353 0.000033220 12 1 0.000037649 0.000000991 0.000068690 13 1 -0.000098782 0.000000294 -0.000063328 14 6 -0.000361866 -0.000000320 0.000033344 15 1 -0.000098765 -0.000000707 -0.000063309 16 1 0.000037669 -0.000000861 0.000068710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361947 RMS 0.000103697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206420 Magnitude of analytic gradient = 0.0007184331 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 = 0.765738854 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 = 9.40480 # 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 0.817862 -1.503472 0.645383 2 1 0 0.847273 -2.582685 0.614578 3 1 0 0.214571 -1.116715 1.455167 4 6 0 1.461027 -0.730920 -0.233835 5 1 0 2.054163 -1.180357 -1.036346 6 6 0 1.457335 0.737330 -0.234201 7 1 0 2.047251 1.189341 -1.037637 8 6 0 0.811388 1.507080 0.645433 9 1 0 0.835363 2.586411 0.614081 10 1 0 0.211066 1.117705 1.456162 11 6 0 -2.168958 -0.668503 -0.426903 12 1 0 -1.516072 -1.260688 -1.056606 13 1 0 -2.811801 -1.268613 0.203276 14 6 0 -2.172180 0.658938 -0.426260 15 1 0 -2.817926 1.255308 0.204501 16 1 0 -1.522178 1.254895 -1.055386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081337 1.804430 0.000000 4 C 1.335485 2.127330 2.134296 0.000000 5 H 2.112122 2.479649 3.097707 1.094454 0.000000 6 C 2.490740 3.480675 2.799270 1.468254 2.162675 7 H 3.405171 4.289281 3.858844 2.162673 2.369708 8 C 3.010558 4.090038 2.810010 2.490740 3.405171 9 H 4.090040 5.169109 3.847851 3.480675 4.289280 10 H 2.810006 3.847845 2.234424 2.799269 3.858846 11 C 3.281472 3.721078 3.069902 3.635651 4.297461 12 H 2.898785 3.182126 3.053663 3.133803 3.571196 13 H 3.664023 3.909574 3.278602 4.328653 5.022157 14 C 3.842497 4.550666 3.519843 3.894731 4.649429 15 H 4.585215 5.322785 4.048049 4.737793 5.586539 16 H 3.997122 4.809376 3.865710 3.676672 4.326780 6 7 8 9 10 6 C 0.000000 7 H 1.094451 0.000000 8 C 1.335484 2.112117 0.000000 9 H 2.127330 2.479646 1.080053 0.000000 10 H 2.134291 3.097699 1.081332 1.804424 0.000000 11 C 3.894034 4.647687 3.842593 4.550171 3.521504 12 H 3.675537 4.324381 3.996816 4.808390 3.867010 13 H 4.737163 5.584961 4.585572 5.322760 4.049934 14 C 3.635439 4.296360 3.281699 3.720589 3.071456 15 H 4.328813 5.021674 3.664660 3.909746 3.280303 16 H 3.133642 3.570075 2.898605 3.180888 3.054640 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807285 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126236 3.100879 2.523929 1.081899 0.000000 16 H 2.124330 2.515591 3.100880 1.083268 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): 4.0526288 2.1420853 1.5921545 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968365779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717727971112E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098183 0.000030153 -0.000110488 2 1 0.000007829 0.000001956 -0.000006292 3 1 0.000007240 -0.000004290 -0.000037877 4 6 0.000259744 -0.000025481 0.000078114 5 1 0.000023997 0.000005238 0.000035755 6 6 0.000258005 0.000025414 0.000075669 7 1 0.000024164 -0.000004651 0.000034051 8 6 0.000099295 -0.000028638 -0.000108968 9 1 0.000007766 -0.000001807 -0.000006537 10 1 0.000006970 0.000003946 -0.000036185 11 6 -0.000338843 -0.000303965 0.000040125 12 1 -0.000284296 0.000201153 0.000380839 13 1 0.000226227 0.000207575 -0.000379719 14 6 -0.000340071 0.000302397 0.000040505 15 1 0.000227166 -0.000205970 -0.000379799 16 1 -0.000283377 -0.000203030 0.000380806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380839 RMS 0.000184071 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 = 0.511729544 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 0.817822 -1.503470 0.645482 2 1 0 0.847197 -2.582684 0.614657 3 1 0 0.215007 -1.116713 1.455566 4 6 0 1.460524 -0.730922 -0.234022 5 1 0 2.053217 -1.180361 -1.036804 6 6 0 1.456836 0.737330 -0.234386 7 1 0 2.046319 1.189342 -1.038087 8 6 0 0.811345 1.507078 0.645531 9 1 0 0.835290 2.586410 0.614161 10 1 0 0.211488 1.117705 1.456554 11 6 0 -2.168450 -0.668503 -0.426827 12 1 0 -1.514658 -1.260664 -1.054092 13 1 0 -2.812214 -1.268600 0.200880 14 6 0 -2.171673 0.658940 -0.426184 15 1 0 -2.818340 1.255296 0.202104 16 1 0 -1.520764 1.254875 -1.052872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081297 1.804401 0.000000 4 C 1.335449 2.127310 2.134211 0.000000 5 H 2.112034 2.479580 3.097576 1.094413 0.000000 6 C 2.490721 3.480664 2.799206 1.468256 2.162656 7 H 3.405120 4.289246 3.858743 2.162657 2.369713 8 C 3.010554 4.090035 2.809992 2.490720 3.405117 9 H 4.090037 5.169108 3.847835 3.480664 4.289242 10 H 2.809989 3.847830 2.234421 2.799207 3.858745 11 C 3.280981 3.720606 3.070043 3.634629 4.296108 12 H 2.896199 3.179752 3.051368 3.131270 3.568821 13 H 3.664696 3.910156 3.280454 4.328341 5.021162 14 C 3.842078 4.550280 3.519967 3.893777 4.648180 15 H 4.585744 5.323199 4.049542 4.737504 5.585641 16 H 3.995229 4.807780 3.863883 3.674504 4.324809 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.127311 2.479580 1.080054 0.000000 10 H 2.134211 3.097575 1.081295 1.804398 0.000000 11 C 3.893084 4.646451 3.842172 4.549788 3.521615 12 H 3.673374 4.322423 3.994922 4.806798 3.865173 13 H 4.736877 5.584072 4.586097 5.323176 4.051413 14 C 3.634420 4.295022 3.281206 3.720120 3.071583 15 H 4.328504 5.020691 3.665330 3.910329 3.282139 16 H 3.131114 3.567716 2.896017 3.178518 3.052332 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805178 0.000000 14 C 1.327446 2.123868 2.125773 0.000000 15 H 2.125773 3.099624 2.523904 1.081002 0.000000 16 H 2.123867 2.515546 3.099623 1.082386 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): 4.0527827 2.1430461 1.5926642 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0103963212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708410781E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085736 0.000000316 -0.000085522 2 1 0.000008256 -0.000000006 -0.000006295 3 1 -0.000007657 -0.000000139 -0.000018249 4 6 0.000277089 0.000000410 0.000055724 5 1 0.000038287 0.000000121 0.000015868 6 6 0.000274955 0.000000831 0.000053967 7 1 0.000037583 0.000000049 0.000015288 8 6 0.000087091 0.000000119 -0.000084526 9 1 0.000008103 0.000000047 -0.000006432 10 1 -0.000007006 0.000000112 -0.000017725 11 6 -0.000343275 -0.000001545 0.000033554 12 1 0.000034308 0.000001133 0.000071036 13 1 -0.000092359 0.000000488 -0.000065787 14 6 -0.000343123 -0.000000047 0.000033775 15 1 -0.000092330 -0.000000868 -0.000065751 16 1 0.000034342 -0.000001022 0.000071074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343275 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 = 0.0006870967 Magnitude of analytic gradient = 0.0006841995 Magnitude of difference = 0.0000079445 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 = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822066858 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 = 9.66600 # 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 0.821525 -1.503465 0.641818 2 1 0 0.851462 -2.582693 0.611447 3 1 0 0.210846 -1.116777 1.446129 4 6 0 1.472665 -0.730898 -0.231481 5 1 0 2.073277 -1.180310 -1.028446 6 6 0 1.468869 0.737361 -0.231933 7 1 0 2.065956 1.189378 -1.030068 8 6 0 0.815116 1.507091 0.641916 9 1 0 0.839462 2.586441 0.610869 10 1 0 0.207717 1.117755 1.447424 11 6 0 -2.183433 -0.668530 -0.425533 12 1 0 -1.500068 -1.260489 -1.022455 13 1 0 -2.856950 -1.268737 0.171679 14 6 0 -2.186647 0.658897 -0.424877 15 1 0 -2.863058 1.255244 0.172929 16 1 0 -1.506153 1.254747 -1.021208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080070 0.000000 3 H 1.081375 1.804437 0.000000 4 C 1.335475 2.127337 2.134354 0.000000 5 H 2.112130 2.479669 3.097775 1.094467 0.000000 6 C 2.490742 3.480695 2.799347 1.468264 2.162684 7 H 3.405174 4.289299 3.858930 2.162682 2.369700 8 C 3.010563 4.090059 2.810087 2.490741 3.405173 9 H 4.090062 5.169147 3.847940 3.480695 4.289296 10 H 2.810081 3.847932 2.234535 2.799345 3.858931 11 C 3.296381 3.734961 3.071908 3.661776 4.329551 12 H 2.866816 3.153974 3.006956 3.121417 3.574250 13 H 3.715818 3.958812 3.325460 4.381480 5.074964 14 C 3.855223 4.562014 3.521598 3.919119 4.679095 15 H 4.626714 5.359078 4.086124 4.786105 5.634060 16 H 3.973849 4.790601 3.828834 3.666036 4.329189 6 7 8 9 10 6 C 0.000000 7 H 1.094464 0.000000 8 C 1.335474 2.112125 0.000000 9 H 2.127338 2.479666 1.080070 0.000000 10 H 2.134348 3.097765 1.081369 1.804429 0.000000 11 C 3.918332 4.677028 3.855395 4.561453 3.523688 12 H 3.664821 4.326480 3.973626 4.789573 3.830519 13 H 4.785398 5.632186 4.627138 5.358987 4.088404 14 C 3.661445 4.328082 3.296674 3.734371 3.073928 15 H 4.381519 5.074122 3.716495 3.958855 3.327597 16 H 3.121122 3.572718 2.866697 3.152617 3.008365 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807526 0.000000 14 C 1.327431 2.124272 2.126254 0.000000 15 H 2.126253 3.100902 2.523988 1.081912 0.000000 16 H 2.124272 2.515244 3.100903 1.083383 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): 4.0650548 2.1184100 1.5771611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717050738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018072857E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098458 0.000029073 -0.000103742 2 1 0.000007766 0.000001854 -0.000005921 3 1 0.000008083 -0.000004042 -0.000035444 4 6 0.000245170 -0.000024751 0.000075161 5 1 0.000021880 0.000005042 0.000034073 6 6 0.000243065 0.000024283 0.000072075 7 1 0.000022121 -0.000004337 0.000031927 8 6 0.000099722 -0.000027268 -0.000101873 9 1 0.000007685 -0.000001682 -0.000006233 10 1 0.000007712 0.000003609 -0.000033337 11 6 -0.000326015 -0.000306343 0.000036936 12 1 -0.000307589 0.000202155 0.000365835 13 1 0.000252422 0.000209787 -0.000366399 14 6 -0.000327040 0.000304834 0.000037407 15 1 0.000253303 -0.000207953 -0.000366388 16 1 -0.000306743 -0.000204262 0.000365923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366399 RMS 0.000182856 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 = 0.553010182 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 0.821483 -1.503464 0.641930 2 1 0 0.851381 -2.582693 0.611532 3 1 0 0.211317 -1.116777 1.446579 4 6 0 1.472124 -0.730900 -0.231691 5 1 0 2.072258 -1.180315 -1.028960 6 6 0 1.468333 0.737360 -0.232139 7 1 0 2.064957 1.189378 -1.030570 8 6 0 0.815071 1.507090 0.642026 9 1 0 0.839386 2.586441 0.610958 10 1 0 0.208169 1.117757 1.447863 11 6 0 -2.182889 -0.668529 -0.425448 12 1 0 -1.498640 -1.260467 -1.019764 13 1 0 -2.857310 -1.268722 0.169111 14 6 0 -2.186102 0.658899 -0.424792 15 1 0 -2.863419 1.255231 0.170361 16 1 0 -1.504725 1.254729 -1.018516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081337 1.804410 0.000000 4 C 1.335440 2.127318 2.134273 0.000000 5 H 2.112045 2.479601 3.097649 1.094428 0.000000 6 C 2.490723 3.480685 2.799287 1.468265 2.162666 7 H 3.405126 4.289265 3.858834 2.162667 2.369705 8 C 3.010561 4.090058 2.810071 2.490723 3.405122 9 H 4.090061 5.169148 3.847928 3.480684 4.289260 10 H 2.810067 3.847921 2.234536 2.799288 3.858835 11 C 3.295855 3.734454 3.072073 3.660676 4.328097 12 H 2.864131 3.151508 3.004571 3.118804 3.571809 13 H 3.716475 3.959374 3.327385 4.381084 5.073838 14 C 3.854773 4.561599 3.521743 3.918092 4.677751 15 H 4.627232 5.359480 4.087684 4.785739 5.633042 16 H 3.971896 4.788956 3.826949 3.663803 4.327165 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.127319 2.479601 1.080071 0.000000 10 H 2.134273 3.097648 1.081334 1.804405 0.000000 11 C 3.917310 4.675702 3.854942 4.561042 3.523814 12 H 3.662594 4.324475 3.971672 4.787934 3.828619 13 H 4.785035 5.631182 4.627652 5.359391 4.089945 14 C 3.660351 4.326648 3.296144 3.733868 3.074072 15 H 4.381127 5.073013 3.717148 3.959420 3.329499 16 H 3.118515 3.570301 2.864008 3.150158 3.005960 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099638 2.523961 1.081007 0.000000 16 H 2.123807 2.515204 3.099637 1.082496 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): 4.0651854 2.1194184 1.5777023 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857352792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998353953E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086667 0.000000188 -0.000078853 2 1 0.000008211 -0.000000017 -0.000005850 3 1 -0.000006200 -0.000000173 -0.000016880 4 6 0.000262366 0.000000344 0.000053518 5 1 0.000035762 0.000000117 0.000014953 6 6 0.000259725 0.000000822 0.000051305 7 1 0.000034896 0.000000041 0.000014227 8 6 0.000088288 0.000000269 -0.000077657 9 1 0.000008017 0.000000059 -0.000006027 10 1 -0.000005405 0.000000155 -0.000016229 11 6 -0.000330415 -0.000001771 0.000029131 12 1 0.000028169 0.000001239 0.000070032 13 1 -0.000084108 0.000000694 -0.000065687 14 6 -0.000330142 0.000000229 0.000029537 15 1 -0.000084058 -0.000001035 -0.000065623 16 1 0.000028225 -0.000001160 0.000070103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330415 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 = 0.0006568965 Magnitude of analytic gradient = 0.0006535689 Magnitude of difference = 0.0000090729 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 = 0.856001923 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 = 9.92715 # 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 0.825560 -1.503462 0.638445 2 1 0 0.855987 -2.582705 0.608470 3 1 0 0.207910 -1.116854 1.437498 4 6 0 1.484299 -0.730878 -0.229105 5 1 0 2.092017 -1.180266 -1.020694 6 6 0 1.480366 0.737392 -0.229670 7 1 0 2.084160 1.189415 -1.022757 8 6 0 0.819234 1.507110 0.638602 9 1 0 0.843867 2.586477 0.607782 10 1 0 0.205270 1.117826 1.439185 11 6 0 -2.198272 -0.668557 -0.424367 12 1 0 -1.486644 -1.260311 -0.987651 13 1 0 -2.900280 -1.268849 0.138940 14 6 0 -2.201468 0.658855 -0.423686 15 1 0 -2.906356 1.255179 0.140237 16 1 0 -1.492693 1.254607 -0.986353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080088 0.000000 3 H 1.081408 1.804442 0.000000 4 C 1.335464 2.127339 2.134411 0.000000 5 H 2.112134 2.479674 3.097837 1.094480 0.000000 6 C 2.490747 3.480714 2.799433 1.468275 2.162695 7 H 3.405179 4.289312 3.859021 2.162693 2.369695 8 C 3.010578 4.090091 2.810184 2.490746 3.405178 9 H 4.090095 5.169197 3.848056 3.480715 4.289309 10 H 2.810177 3.848045 2.234682 2.799430 3.859022 11 C 3.312128 3.749561 3.075260 3.688270 4.361655 12 H 2.837181 3.127978 2.961999 3.111622 3.579709 13 H 3.766488 4.007021 3.371973 4.432764 5.125976 14 C 3.868673 4.573958 3.524521 3.943868 4.708801 15 H 4.667495 5.394796 4.124085 4.833082 5.680043 16 H 3.952367 4.773334 3.793538 3.657602 4.333582 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 C 1.335462 2.112127 0.000000 9 H 2.127340 2.479670 1.080088 0.000000 10 H 2.134404 3.097823 1.081400 1.804432 0.000000 11 C 3.942966 4.706310 3.868950 4.573313 3.527181 12 H 3.656296 4.330476 3.952264 4.772260 3.795740 13 H 4.832281 5.677785 4.668018 5.394626 4.126899 14 C 3.687779 4.359700 3.312496 3.748829 3.077878 15 H 4.432637 5.124659 3.767208 4.006885 3.374663 16 H 3.111135 3.577632 2.837119 3.126445 2.963954 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807663 0.000000 14 C 1.327417 2.124201 2.126248 0.000000 15 H 2.126246 3.100871 2.524036 1.081886 0.000000 16 H 2.124201 2.514926 3.100873 1.083456 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): 4.0772744 2.0944500 1.5620372 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431389266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347839068E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101844 0.000026634 -0.000091752 2 1 0.000008029 0.000001686 -0.000005211 3 1 0.000008912 -0.000003611 -0.000031553 4 6 0.000230305 -0.000022756 0.000070649 5 1 0.000019968 0.000004623 0.000031135 6 6 0.000227739 0.000021831 0.000066777 7 1 0.000020282 -0.000003780 0.000028463 8 6 0.000103293 -0.000024468 -0.000089487 9 1 0.000007924 -0.000001485 -0.000005607 10 1 0.000008438 0.000003079 -0.000028960 11 6 -0.000316272 -0.000295601 0.000029612 12 1 -0.000316480 0.000194357 0.000335005 13 1 0.000264001 0.000202932 -0.000337378 14 6 -0.000316885 0.000294132 0.000030227 15 1 0.000264720 -0.000200867 -0.000337206 16 1 -0.000315818 -0.000196704 0.000335289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337378 RMS 0.000175886 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 = 0.579974450 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 0.825512 -1.503461 0.638554 2 1 0 0.855897 -2.582706 0.608549 3 1 0 0.208376 -1.116855 1.437959 4 6 0 1.483753 -0.730879 -0.229324 5 1 0 2.090995 -1.180271 -1.021229 6 6 0 1.479828 0.737391 -0.229886 7 1 0 2.083165 1.189415 -1.023275 8 6 0 0.819181 1.507110 0.638710 9 1 0 0.843784 2.586478 0.607865 10 1 0 0.205711 1.117829 1.439631 11 6 0 -2.197716 -0.668557 -0.424270 12 1 0 -1.485239 -1.260294 -0.984848 13 1 0 -2.900599 -1.268834 0.136275 14 6 0 -2.200913 0.658857 -0.423589 15 1 0 -2.906676 1.255166 0.137572 16 1 0 -1.491289 1.254592 -0.983549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080089 0.000000 3 H 1.081374 1.804418 0.000000 4 C 1.335432 2.127322 2.134338 0.000000 5 H 2.112056 2.479610 3.097722 1.094444 0.000000 6 C 2.490731 3.480705 2.799379 1.468276 2.162678 7 H 3.405136 4.289281 3.858936 2.162679 2.369699 8 C 3.010578 4.090092 2.810173 2.490729 3.405131 9 H 4.090096 5.169199 3.848049 3.480705 4.289275 10 H 2.810168 3.848039 2.234686 2.799380 3.858937 11 C 3.311581 3.749032 3.075411 3.687154 4.360189 12 H 2.834455 3.125477 2.959544 3.109021 3.577314 13 H 3.767126 4.007564 3.373901 4.432336 5.124809 14 C 3.868206 4.573525 3.524655 3.942825 4.707444 15 H 4.668002 5.395187 4.125657 4.832687 5.678986 16 H 3.950398 4.771679 3.791613 3.655384 4.331597 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.127322 2.479611 1.080090 0.000000 10 H 2.134337 3.097720 1.081370 1.804412 0.000000 11 C 3.941929 4.704977 3.868478 4.572885 3.527288 12 H 3.654085 4.328517 3.950293 4.770612 3.793795 13 H 4.831889 5.676746 4.668519 5.395019 4.128445 14 C 3.686671 4.358261 3.311945 3.748306 3.077999 15 H 4.432215 5.123515 3.767841 4.007432 3.376562 16 H 3.108543 3.575269 2.834389 3.123953 2.961471 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123757 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123755 2.514895 3.099652 1.082600 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): 4.0773947 2.0954586 1.5625814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7570608441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329636155E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091513 0.000000143 -0.000068121 2 1 0.000008496 -0.000000020 -0.000005064 3 1 -0.000004077 -0.000000184 -0.000014847 4 6 0.000246419 0.000000299 0.000050804 5 1 0.000032770 0.000000105 0.000013653 6 6 0.000243148 0.000000783 0.000048016 7 1 0.000031701 0.000000037 0.000012745 8 6 0.000093459 0.000000367 -0.000066706 9 1 0.000008250 0.000000066 -0.000005295 10 1 -0.000003104 0.000000180 -0.000014042 11 6 -0.000320342 -0.000001937 0.000021078 12 1 0.000020412 0.000001258 0.000065717 13 1 -0.000074679 0.000000844 -0.000062838 14 6 -0.000319871 0.000000418 0.000021785 15 1 -0.000074598 -0.000001141 -0.000062725 16 1 0.000020501 -0.000001218 0.000065840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320342 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 = 0.0006264661 Magnitude of analytic gradient = 0.0006231973 Magnitude of difference = 0.0000093214 Angle between gradients (degrees)= 0.8005 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 = 0.872889408 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 = 10.18822 # 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 0.830196 -1.503457 0.635408 2 1 0 0.861082 -2.582717 0.605798 3 1 0 0.206121 -1.116936 1.429532 4 6 0 1.495994 -0.730857 -0.226702 5 1 0 2.110312 -1.180228 -1.013208 6 6 0 1.491878 0.737423 -0.227424 7 1 0 2.101740 1.189451 -1.015865 8 6 0 0.823977 1.507132 0.635642 9 1 0 0.848798 2.586518 0.604955 10 1 0 0.204130 1.117912 1.431743 11 6 0 -2.213762 -0.668588 -0.423556 12 1 0 -1.476586 -1.260167 -0.953218 13 1 0 -2.941574 -1.268948 0.105794 14 6 0 -2.216928 0.658812 -0.422830 15 1 0 -2.947593 1.255110 0.107177 16 1 0 -1.482572 1.254481 -0.951828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081435 1.804446 0.000000 4 C 1.335452 2.127334 2.134465 0.000000 5 H 2.112134 2.479664 3.097891 1.094492 0.000000 6 C 2.490752 3.480731 2.799522 1.468287 2.162707 7 H 3.405185 4.289321 3.859114 2.162705 2.369696 8 C 3.010596 4.090126 2.810292 2.490751 3.405182 9 H 4.090131 5.169249 3.848186 3.480732 4.289317 10 H 2.810282 3.848172 2.234850 2.799518 3.859114 11 C 3.329278 3.765385 3.080712 3.715497 4.393983 12 H 2.811434 3.105537 2.920533 3.105515 3.588290 13 H 3.815984 4.054156 3.418095 4.482422 5.175094 14 C 3.883328 4.586908 3.529262 3.969311 4.738736 15 H 4.707484 5.429875 4.161867 4.878627 5.724381 16 H 3.933756 4.758466 3.761140 3.652291 4.340552 6 7 8 9 10 6 C 0.000000 7 H 1.094486 0.000000 8 C 1.335450 2.112125 0.000000 9 H 2.127336 2.479660 1.080107 0.000000 10 H 2.134455 3.097874 1.081425 1.804433 0.000000 11 C 3.968262 4.735683 3.883750 4.586156 3.532694 12 H 3.650879 4.336931 3.933829 4.757341 3.764055 13 H 4.877710 5.721614 4.708157 5.429614 4.165417 14 C 3.714782 4.391373 3.329732 3.764448 3.084111 15 H 4.482060 5.173132 3.816743 4.053765 3.421499 16 H 3.104749 3.585474 2.811416 3.103737 2.923188 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081830 1.807699 0.000000 14 C 1.327404 2.124123 2.126221 0.000000 15 H 2.126218 3.100793 2.524066 1.081828 0.000000 16 H 2.124124 2.514655 3.100798 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889240 2.0697301 1.5465666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062080961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725741284E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105869 0.000023256 -0.000076384 2 1 0.000008406 0.000001483 -0.000004263 3 1 0.000009527 -0.000003080 -0.000026833 4 6 0.000214363 -0.000019856 0.000064672 5 1 0.000018183 0.000004063 0.000027334 6 6 0.000211185 0.000018398 0.000059800 7 1 0.000018566 -0.000003054 0.000024020 8 6 0.000107574 -0.000020645 -0.000073643 9 1 0.000008267 -0.000001250 -0.000004767 10 1 0.000008953 0.000002433 -0.000023652 11 6 -0.000306215 -0.000273616 0.000019783 12 1 -0.000309907 0.000179151 0.000293509 13 1 0.000260264 0.000188203 -0.000297347 14 6 -0.000306159 0.000272168 0.000020622 15 1 0.000260688 -0.000185865 -0.000296926 16 1 -0.000309564 -0.000181787 0.000294076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309907 RMS 0.000163737 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 = 0.587840707 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 0.830138 -1.503459 0.635504 2 1 0 0.860982 -2.582719 0.605860 3 1 0 0.206547 -1.116939 1.429969 4 6 0 1.495474 -0.730859 -0.226920 5 1 0 2.109347 -1.180231 -1.013729 6 6 0 1.491368 0.737423 -0.227636 7 1 0 2.100810 1.189451 -1.016365 8 6 0 0.823914 1.507133 0.635735 9 1 0 0.848707 2.586520 0.605021 10 1 0 0.204523 1.117917 1.432160 11 6 0 -2.213221 -0.668587 -0.423448 12 1 0 -1.475234 -1.260156 -0.950370 13 1 0 -2.941872 -1.268933 0.103105 14 6 0 -2.216388 0.658813 -0.422722 15 1 0 -2.947891 1.255099 0.104487 16 1 0 -1.481222 1.254470 -0.948979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081405 1.804426 0.000000 4 C 1.335423 2.127319 2.134402 0.000000 5 H 2.112065 2.479608 3.097791 1.094461 0.000000 6 C 2.490739 3.480724 2.799477 1.468288 2.162692 7 H 3.405149 4.289295 3.859043 2.162694 2.369699 8 C 3.010598 4.090129 2.810286 2.490738 3.405143 9 H 4.090134 5.169254 3.848184 3.480724 4.289287 10 H 2.810279 3.848171 2.234859 2.799477 3.859043 11 C 3.328728 3.764851 3.080820 3.714421 4.392586 12 H 2.808725 3.103052 2.918032 3.103006 3.586032 13 H 3.816610 4.054688 3.419972 4.482017 5.173973 14 C 3.882857 4.586471 3.529359 3.968305 4.737442 15 H 4.707985 5.430261 4.163406 4.878253 5.723364 16 H 3.931811 4.756833 3.759194 3.650153 4.338680 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.127320 2.479609 1.080108 0.000000 10 H 2.134400 3.097789 1.081400 1.804418 0.000000 11 C 3.967264 4.734419 3.883274 4.585725 3.532756 12 H 3.648752 4.335092 3.931883 4.755719 3.762083 13 H 4.877342 5.720621 4.708649 5.430002 4.166922 14 C 3.713716 4.390010 3.329176 3.763923 3.084181 15 H 4.481664 5.172041 3.817363 4.054303 3.423339 16 H 3.102251 3.583255 2.808702 3.101264 2.920651 11 12 13 14 15 11 C 0.000000 12 H 1.082694 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123715 2.125800 0.000000 15 H 2.125800 3.099669 2.524039 1.081019 0.000000 16 H 2.123713 2.514634 3.099668 1.082693 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): 4.0890469 2.0706938 1.5470867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6194888390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710240213E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000097528 0.000000187 -0.000054992 2 1 0.000008898 -0.000000014 -0.000004055 3 1 -0.000001702 -0.000000170 -0.000012423 4 6 0.000228662 0.000000276 0.000047364 5 1 0.000029436 0.000000086 0.000012074 6 6 0.000224576 0.000000715 0.000043833 7 1 0.000028104 0.000000036 0.000010932 8 6 0.000099902 0.000000405 -0.000053316 9 1 0.000008588 0.000000065 -0.000004356 10 1 -0.000000496 0.000000186 -0.000011424 11 6 -0.000309780 -0.000002021 0.000011231 12 1 0.000012495 0.000001197 0.000059030 13 1 -0.000064975 0.000000918 -0.000057849 14 6 -0.000309022 0.000000506 0.000012388 15 1 -0.000064848 -0.000001170 -0.000057664 16 1 0.000012633 -0.000001201 0.000059229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309780 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 = 0.0005933762 Magnitude of analytic gradient = 0.0005905903 Magnitude of difference = 0.0000087736 Angle between gradients (degrees)= 0.8052 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 = 0.868900349 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 = 10.44922 # 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 0.835554 -1.503447 0.632815 2 1 0 0.866884 -2.582722 0.603556 3 1 0 0.205680 -1.117013 1.422418 4 6 0 1.507747 -0.730838 -0.224288 5 1 0 2.128068 -1.180196 -1.006091 6 6 0 1.503380 0.737455 -0.225226 7 1 0 2.118516 1.189487 -1.009571 8 6 0 0.829481 1.507156 0.633149 9 1 0 0.854374 2.586560 0.602490 10 1 0 0.204577 1.118009 1.425346 11 6 0 -2.230025 -0.668623 -0.423197 12 1 0 -1.470148 -1.260064 -0.919904 13 1 0 -2.980808 -1.269033 0.072817 14 6 0 -2.233140 0.658765 -0.422393 15 1 0 -2.986729 1.255038 0.074349 16 1 0 -1.476030 1.254369 -0.918356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081455 1.804447 0.000000 4 C 1.335438 2.127324 2.134515 0.000000 5 H 2.112131 2.479642 3.097939 1.094503 0.000000 6 C 2.490757 3.480744 2.799609 1.468299 2.162722 7 H 3.405190 4.289327 3.859204 2.162719 2.369705 8 C 3.010609 4.090156 2.810398 2.490755 3.405187 9 H 4.090163 5.169297 3.848317 3.480745 4.289321 10 H 2.810386 3.848298 2.235025 2.799604 3.859204 11 C 3.348115 3.782704 3.088691 3.743579 4.426562 12 H 2.790419 3.087406 2.883633 3.103518 3.600134 13 H 3.864346 4.100269 3.463848 4.530459 5.222313 14 C 3.899424 4.601082 3.536178 3.995557 4.768921 15 H 4.746681 5.464321 4.199452 4.922724 5.767050 16 H 3.918559 4.746444 3.732403 3.650439 4.350210 6 7 8 9 10 6 C 0.000000 7 H 1.094496 0.000000 8 C 1.335436 2.112121 0.000000 9 H 2.127325 2.479638 1.080126 0.000000 10 H 2.134503 3.097918 1.081442 1.804431 0.000000 11 C 3.994317 4.765104 3.900059 4.600192 3.540685 12 H 3.648908 4.345900 3.918900 4.745271 3.736326 13 H 4.921664 5.763592 4.747579 5.463952 4.204044 14 C 3.742546 4.423047 3.348668 3.781470 3.093138 15 H 4.529760 5.219454 3.865137 4.099507 3.468199 16 H 3.102341 3.596288 2.790421 3.085204 2.887209 11 12 13 14 15 11 C 0.000000 12 H 1.083482 0.000000 13 H 1.081757 1.807670 0.000000 14 C 1.327391 2.124047 2.126181 0.000000 15 H 2.126176 3.100693 2.524079 1.081754 0.000000 16 H 2.124050 2.514441 3.100700 1.083485 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): 4.0997187 2.0440923 1.5306904 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584210643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000408 -0.000001 -0.000056 Rot= 1.000000 0.000001 0.000270 -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) = 0.715156791339E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108185 0.000019367 -0.000059927 2 1 0.000008694 0.000001265 -0.000003213 3 1 0.000009745 -0.000002531 -0.000021932 4 6 0.000197124 -0.000016453 0.000057578 5 1 0.000016516 0.000003449 0.000023152 6 6 0.000193098 0.000014366 0.000051391 7 1 0.000016939 -0.000002242 0.000019032 8 6 0.000110283 -0.000016204 -0.000056573 9 1 0.000008507 -0.000000995 -0.000003859 10 1 0.000009095 0.000001749 -0.000018014 11 6 -0.000293102 -0.000246292 0.000009538 12 1 -0.000292816 0.000160548 0.000249552 13 1 0.000246388 0.000169653 -0.000254349 14 6 -0.000292090 0.000244839 0.000010716 15 1 0.000246373 -0.000166931 -0.000253583 16 1 -0.000292940 -0.000163588 0.000250493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293102 RMS 0.000148935 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 = 0.573443742 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 0.835490 -1.503450 0.632892 2 1 0 0.866779 -2.582726 0.603596 3 1 0 0.206049 -1.117019 1.422809 4 6 0 1.507277 -0.730839 -0.224493 5 1 0 2.127201 -1.180199 -1.006573 6 6 0 1.502921 0.737454 -0.225424 7 1 0 2.117693 1.189486 -1.010026 8 6 0 0.829410 1.507158 0.633222 9 1 0 0.854278 2.586563 0.602537 10 1 0 0.204903 1.118016 1.425710 11 6 0 -2.229524 -0.668622 -0.423081 12 1 0 -1.468895 -1.260059 -0.917089 13 1 0 -2.981083 -1.269018 0.070176 14 6 0 -2.232639 0.658766 -0.422277 15 1 0 -2.987005 1.255030 0.071708 16 1 0 -1.474778 1.254361 -0.915540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080127 0.000000 3 H 1.081431 1.804430 0.000000 4 C 1.335415 2.127311 2.134462 0.000000 5 H 2.112074 2.479595 3.097856 1.094477 0.000000 6 C 2.490747 3.480739 2.799574 1.468300 2.162709 7 H 3.405162 4.289306 3.859150 2.162711 2.369707 8 C 3.010614 4.090162 2.810397 2.490745 3.405155 9 H 4.090168 5.169304 3.848320 3.480738 4.289296 10 H 2.810388 3.848304 2.235037 2.799574 3.859148 11 C 3.347585 3.782188 3.088751 3.742591 4.425293 12 H 2.787808 3.085013 2.881149 3.101188 3.598096 13 H 3.864950 4.100781 3.465621 4.530104 5.221288 14 C 3.898970 4.600660 3.536234 3.994632 4.767745 15 H 4.747168 5.464698 4.200915 4.922396 5.766119 16 H 3.916695 4.744881 3.730482 3.648454 4.348519 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112074 0.000000 9 H 2.127313 2.479596 1.080127 0.000000 10 H 2.134461 3.097852 1.081424 1.804420 0.000000 11 C 3.993402 4.763965 3.899599 4.599778 3.540698 12 H 3.646937 4.344252 3.917035 4.743722 3.734375 13 H 4.921342 5.762691 4.748055 5.464331 4.205462 14 C 3.741570 4.421821 3.348132 3.780966 3.093150 15 H 4.529416 5.218466 3.865733 4.100027 3.469925 16 H 3.100023 3.594299 2.787804 3.082827 2.884679 11 12 13 14 15 11 C 0.000000 12 H 1.082773 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123683 2.125801 0.000000 15 H 2.125801 3.099685 2.524055 1.081027 0.000000 16 H 2.123681 2.514427 3.099683 1.082772 1.805960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998491 2.0449717 1.5311639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706383233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144240997E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102048 0.000000298 -0.000041500 2 1 0.000009215 0.000000000 -0.000002974 3 1 0.000000492 -0.000000138 -0.000009951 4 6 0.000209114 0.000000266 0.000043239 5 1 0.000025974 0.000000064 0.000010389 6 6 0.000203921 0.000000628 0.000038696 7 1 0.000024285 0.000000035 0.000008933 8 6 0.000105036 0.000000403 -0.000039469 9 1 0.000008820 0.000000061 -0.000003372 10 1 0.000002019 0.000000179 -0.000008689 11 6 -0.000296095 -0.000002004 0.000001584 12 1 0.000005712 0.000001062 0.000051386 13 1 -0.000055859 0.000000901 -0.000051815 14 6 -0.000294931 0.000000470 0.000003378 15 1 -0.000055668 -0.000001109 -0.000051527 16 1 0.000005917 -0.000001115 0.000051693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296095 RMS 0.000079953 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 = 0.0005560233 Magnitude of analytic gradient = 0.0005539303 Magnitude of difference = 0.0000076790 Angle between gradients (degrees)= 0.7628 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 = 0.854531315 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 = 10.71021 # 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 0.841642 -1.503427 0.630717 2 1 0 0.873433 -2.582716 0.601823 3 1 0 0.206595 -1.117077 1.416225 4 6 0 1.519515 -0.730818 -0.221881 5 1 0 2.145225 -1.180173 -0.999394 6 6 0 1.514791 0.737485 -0.223131 7 1 0 2.134283 1.189521 -1.004050 8 6 0 0.835775 1.507181 0.631187 9 1 0 0.860600 2.586602 0.600430 10 1 0 0.206749 1.118114 1.420168 11 6 0 -2.247027 -0.668664 -0.423324 12 1 0 -1.467121 -1.260004 -0.888049 13 1 0 -3.018118 -1.269104 0.040290 14 6 0 -2.250056 0.658713 -0.422388 15 1 0 -3.023876 1.254966 0.042071 16 1 0 -1.472832 1.254266 -0.886238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.081469 1.804445 0.000000 4 C 1.335425 2.127308 2.134561 0.000000 5 H 2.112128 2.479613 3.097981 1.094513 0.000000 6 C 2.490758 3.480751 2.799691 1.468311 2.162740 7 H 3.405195 4.289330 3.859289 2.162737 2.369724 8 C 3.010614 4.090176 2.810495 2.490756 3.405191 9 H 4.090185 5.169334 3.848439 3.480753 4.289323 10 H 2.810480 3.848415 2.235194 2.799684 3.859287 11 C 3.368636 3.801552 3.099238 3.772437 4.459302 12 H 2.774219 3.073675 2.851567 3.105449 3.614943 13 H 3.911682 4.145488 3.509285 4.576964 5.267729 14 C 3.916947 4.616498 3.545287 4.022519 4.799264 15 H 4.785129 5.498195 4.236842 4.965421 5.808111 16 H 3.906764 4.737269 3.707435 3.651857 4.362296 6 7 8 9 10 6 C 0.000000 7 H 1.094505 0.000000 8 C 1.335422 2.112115 0.000000 9 H 2.127310 2.479609 1.080144 0.000000 10 H 2.134546 3.097955 1.081452 1.804425 0.000000 11 C 4.021021 4.794369 3.917903 4.615428 3.551345 12 H 3.650189 4.357034 3.907521 4.736057 3.712836 13 H 4.964177 5.803682 4.786378 5.497698 4.242952 14 C 3.770939 4.454494 3.369313 3.799881 3.105149 15 H 4.575764 5.263578 3.912490 4.144174 3.514942 16 H 3.103653 3.609619 2.774204 3.070864 2.856403 11 12 13 14 15 11 C 0.000000 12 H 1.083469 0.000000 13 H 1.081687 1.807619 0.000000 14 C 1.327381 2.123983 2.126140 0.000000 15 H 2.126132 3.100594 2.524077 1.081683 0.000000 16 H 2.123988 2.514277 3.100606 1.083474 1.807622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094989 2.0176572 1.5144825 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2997841158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000001 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642206052E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107391 0.000015560 -0.000044549 2 1 0.000008763 0.000001061 -0.000002184 3 1 0.000009578 -0.000002055 -0.000017499 4 6 0.000178776 -0.000013101 0.000050097 5 1 0.000014884 0.000002898 0.000019187 6 6 0.000173497 0.000010236 0.000042078 7 1 0.000015300 -0.000001440 0.000013998 8 6 0.000110129 -0.000011675 -0.000040331 9 1 0.000008505 -0.000000747 -0.000003021 10 1 0.000008895 0.000001108 -0.000012605 11 6 -0.000275677 -0.000219629 0.000000641 12 1 -0.000271981 0.000142474 0.000209661 13 1 0.000229342 0.000151526 -0.000215065 14 6 -0.000273333 0.000218136 0.000002323 15 1 0.000228696 -0.000148192 -0.000213831 16 1 -0.000272763 -0.000146159 0.000211100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275677 RMS 0.000134086 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 = 0.543047926 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 0.841575 -1.503430 0.630777 2 1 0 0.873326 -2.582721 0.601845 3 1 0 0.206909 -1.117084 1.416568 4 6 0 1.519098 -0.730819 -0.222069 5 1 0 2.144462 -1.180175 -0.999831 6 6 0 1.514389 0.737485 -0.223310 7 1 0 2.133577 1.189520 -1.004452 8 6 0 0.835699 1.507184 0.631241 9 1 0 0.860506 2.586606 0.600461 10 1 0 0.207009 1.118122 1.420477 11 6 0 -2.246574 -0.668663 -0.423207 12 1 0 -1.465996 -1.260004 -0.885323 13 1 0 -3.018360 -1.269089 0.037744 14 6 0 -2.249603 0.658714 -0.422271 15 1 0 -3.024119 1.254961 0.039525 16 1 0 -1.471707 1.254259 -0.883510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081449 1.804432 0.000000 4 C 1.335407 2.127298 2.134519 0.000000 5 H 2.112081 2.479574 3.097914 1.094492 0.000000 6 C 2.490751 3.480748 2.799666 1.468312 2.162729 7 H 3.405176 4.289315 3.859249 2.162732 2.369725 8 C 3.010620 4.090183 2.810498 2.490749 3.405166 9 H 4.090192 5.169343 3.848446 3.480748 4.289302 10 H 2.810488 3.848425 2.235210 2.799664 3.859246 11 C 3.368143 3.801069 3.099263 3.771552 4.458176 12 H 2.771768 3.071428 2.849164 3.103341 3.613154 13 H 3.912250 4.145969 3.510928 4.576654 5.266801 14 C 3.916525 4.616103 3.545313 4.021690 4.798218 15 H 4.785592 5.498552 4.238205 4.965136 5.807269 16 H 3.905021 4.735807 3.705587 3.650062 4.360811 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335408 2.112081 0.000000 9 H 2.127301 2.479577 1.080145 0.000000 10 H 2.134517 3.097909 1.081440 1.804419 0.000000 11 C 4.020205 4.793372 3.917471 4.615043 3.551315 12 H 3.648412 4.355603 3.905777 4.734614 3.710949 13 H 4.963899 5.802877 4.786825 5.498057 4.244258 14 C 3.770070 4.453421 3.368810 3.799411 3.105112 15 H 4.575469 5.262698 3.913048 4.144664 3.516524 16 H 3.101562 3.607893 2.771745 3.068638 2.853940 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081036 1.806092 0.000000 14 C 1.327381 2.123661 2.125800 0.000000 15 H 2.125800 3.099700 2.524056 1.081036 0.000000 16 H 2.123659 2.514270 3.099697 1.082837 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): 4.1096328 2.0184383 1.5149020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3107935099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632157568E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103341 0.000000444 -0.000029317 2 1 0.000009317 0.000000016 -0.000001949 3 1 0.000002191 -0.000000097 -0.000007723 4 6 0.000188350 0.000000256 0.000038720 5 1 0.000022613 0.000000043 0.000008786 6 6 0.000181585 0.000000542 0.000032744 7 1 0.000020411 0.000000030 0.000006882 8 6 0.000107257 0.000000406 -0.000026756 9 1 0.000008803 0.000000057 -0.000002483 10 1 0.000004185 0.000000169 -0.000006085 11 6 -0.000278089 -0.000001940 -0.000006442 12 1 0.000000685 0.000000898 0.000044081 13 1 -0.000047779 0.000000834 -0.000045831 14 6 -0.000276356 0.000000346 -0.000003760 15 1 -0.000047494 -0.000000998 -0.000045401 16 1 0.000000981 -0.000001007 0.000044535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278089 RMS 0.000073954 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 = 0.0005138336 Magnitude of analytic gradient = 0.0005123703 Magnitude of difference = 0.0000064969 Angle between gradients (degrees)= 0.7068 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 = 0.847750063 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 = 10.97125 # 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 0.848377 -1.503393 0.629108 2 1 0 0.880700 -2.582696 0.600647 3 1 0 0.208695 -1.117119 1.410897 4 6 0 1.531237 -0.730798 -0.219494 5 1 0 2.161801 -1.180160 -0.993086 6 6 0 1.525987 0.737516 -0.221207 7 1 0 2.148804 1.189550 -0.999490 8 6 0 0.842818 1.507209 0.629775 9 1 0 0.867396 2.586646 0.598760 10 1 0 0.210713 1.118231 1.416340 11 6 0 -2.264634 -0.668714 -0.423924 12 1 0 -1.466994 -1.259991 -0.857567 13 1 0 -3.053757 -1.269161 0.008142 14 6 0 -2.267521 0.658654 -0.422772 15 1 0 -3.059247 1.254898 0.010333 16 1 0 -1.472425 1.254155 -0.855326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080161 0.000000 3 H 1.081477 1.804442 0.000000 4 C 1.335413 2.127288 2.134604 0.000000 5 H 2.112126 2.479579 3.098020 1.094524 0.000000 6 C 2.490756 3.480753 2.799766 1.468324 2.162761 7 H 3.405200 4.289331 3.859366 2.162757 2.369754 8 C 3.010608 4.090184 2.810581 2.490753 3.405194 9 H 4.090196 5.169359 3.848549 3.480755 4.289322 10 H 2.810562 3.848518 2.235357 2.799757 3.859362 11 C 3.390634 3.821806 3.112072 3.801879 4.492087 12 H 2.762316 3.063920 2.823876 3.110719 3.632202 13 H 3.958170 4.190034 3.554495 4.622102 5.311537 14 C 3.935698 4.633037 3.556313 4.049995 4.829636 15 H 4.822922 5.531617 4.274049 5.006831 5.847709 16 H 3.897915 4.730590 3.685766 3.655996 4.376353 6 7 8 9 10 6 C 0.000000 7 H 1.094514 0.000000 8 C 1.335409 2.112111 0.000000 9 H 2.127292 2.479574 1.080162 0.000000 10 H 2.134584 3.097987 1.081456 1.804415 0.000000 11 C 4.048133 4.823158 3.937154 4.631724 3.564701 12 H 3.654165 4.369713 3.899336 4.729364 3.693413 13 H 5.005338 5.841851 4.824724 5.530960 4.282456 14 C 3.799677 4.485352 3.391476 3.819474 3.120127 15 H 4.620137 5.305451 3.958975 4.187878 3.562046 16 H 3.107973 3.624673 2.762229 3.060173 2.830529 11 12 13 14 15 11 C 0.000000 12 H 1.083459 0.000000 13 H 1.081635 1.807582 0.000000 14 C 1.327372 2.123933 2.126106 0.000000 15 H 2.126094 3.100515 2.524067 1.081627 0.000000 16 H 2.123942 2.514154 3.100535 1.083468 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182237 1.9907127 1.4980925 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1320939015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000002 0.000219 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180919996E-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=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.44D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103187 0.000012291 -0.000031569 2 1 0.000008578 0.000000904 -0.000001230 3 1 0.000009133 -0.000001717 -0.000013964 4 6 0.000159882 -0.000010219 0.000043012 5 1 0.000013227 0.000002509 0.000015914 6 6 0.000152672 0.000006356 0.000032314 7 1 0.000013537 -0.000000724 0.000009232 8 6 0.000106989 -0.000007421 -0.000026054 9 1 0.000008210 -0.000000533 -0.000002338 10 1 0.000008505 0.000000562 -0.000007717 11 6 -0.000254337 -0.000198209 -0.000006075 12 1 -0.000253714 0.000127790 0.000177353 13 1 0.000215619 0.000137151 -0.000183305 14 6 -0.000250066 0.000196607 -0.000003645 15 1 0.000214045 -0.000132787 -0.000181418 16 1 -0.000255467 -0.000132561 0.000179488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255467 RMS 0.000121178 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 = 0.579710867 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 0.848311 -1.503398 0.629157 2 1 0 0.880592 -2.582701 0.600655 3 1 0 0.208972 -1.117128 1.411205 4 6 0 1.530863 -0.730798 -0.219668 5 1 0 2.161116 -1.180160 -0.993490 6 6 0 1.525632 0.737515 -0.221369 7 1 0 2.148197 1.189548 -0.999844 8 6 0 0.842740 1.507213 0.629816 9 1 0 0.867306 2.586651 0.598780 10 1 0 0.210916 1.118241 1.416602 11 6 0 -2.264221 -0.668714 -0.423810 12 1 0 -1.465993 -1.259996 -0.854934 13 1 0 -3.053952 -1.269145 0.005689 14 6 0 -2.267110 0.658655 -0.422657 15 1 0 -3.059444 1.254897 0.007880 16 1 0 -1.471426 1.254148 -0.852690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081461 1.804430 0.000000 4 C 1.335399 2.127281 2.134571 0.000000 5 H 2.112089 2.479548 3.097966 1.094507 0.000000 6 C 2.490752 3.480752 2.799749 1.468324 2.162750 7 H 3.405188 4.289322 3.859340 2.162754 2.369752 8 C 3.010616 4.090193 2.810587 2.490749 3.405175 9 H 4.090205 5.169369 3.848560 3.480752 4.289305 10 H 2.810575 3.848533 2.235376 2.799747 3.859335 11 C 3.390176 3.821352 3.112080 3.801078 4.491071 12 H 2.760032 3.061822 2.821579 3.108819 3.630632 13 H 3.958693 4.190472 3.556018 4.621810 5.310669 14 C 3.935306 4.632665 3.556324 4.049245 4.828693 15 H 4.823352 5.531947 4.275321 5.006564 5.846922 16 H 3.896294 4.729229 3.684007 3.654376 4.375047 6 7 8 9 10 6 C 0.000000 7 H 1.094506 0.000000 8 C 1.335400 2.112089 0.000000 9 H 2.127285 2.479552 1.080163 0.000000 10 H 2.134567 3.097959 1.081449 1.804413 0.000000 11 C 4.047400 4.822280 3.936749 4.631366 3.564636 12 H 3.652571 4.368482 3.897715 4.728029 3.691600 13 H 5.005081 5.841115 4.825133 5.531291 4.283649 14 C 3.798898 4.484409 3.391005 3.819039 3.120049 15 H 4.619866 5.304650 3.959483 4.188328 3.563486 16 H 3.106096 3.623189 2.759933 3.058103 2.828150 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806203 0.000000 14 C 1.327372 2.123647 2.125797 0.000000 15 H 2.125797 3.099714 2.524049 1.081046 0.000000 16 H 2.123643 2.514151 3.099711 1.082891 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): 4.1183538 1.9914102 1.4984671 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420615236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172633769E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100944 0.000000602 -0.000019276 2 1 0.000009178 0.000000034 -0.000001041 3 1 0.000003251 -0.000000056 -0.000005913 4 6 0.000167259 0.000000251 0.000034251 5 1 0.000019543 0.000000026 0.000007414 6 6 0.000158150 0.000000460 0.000026140 7 1 0.000016568 0.000000019 0.000004838 8 6 0.000106301 0.000000466 -0.000015886 9 1 0.000008495 0.000000057 -0.000001770 10 1 0.000005953 0.000000169 -0.000003705 11 6 -0.000256127 -0.000001920 -0.000012395 12 1 -0.000002649 0.000000747 0.000037794 13 1 -0.000040753 0.000000775 -0.000040548 14 6 -0.000253562 0.000000188 -0.000008448 15 1 -0.000040337 -0.000000887 -0.000039914 16 1 -0.000002216 -0.000000932 0.000038460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256127 RMS 0.000067317 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 = 0.0004674202 Magnitude of analytic gradient = 0.0004663891 Magnitude of difference = 0.0000055890 Angle between gradients (degrees)= 0.6741 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.859891894 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 = 11.23235 # 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 0.855633 -1.503342 0.627952 2 1 0 0.888654 -2.582656 0.600074 3 1 0 0.211673 -1.117133 1.406258 4 6 0 1.542878 -0.730776 -0.217112 5 1 0 2.177934 -1.180156 -0.987026 6 6 0 1.536811 0.737545 -0.219550 7 1 0 2.161745 1.189565 -0.996155 8 6 0 0.850561 1.507249 0.628921 9 1 0 0.874628 2.586700 0.597411 10 1 0 0.216598 1.118373 1.414037 11 6 0 -2.282688 -0.668780 -0.424975 12 1 0 -1.469201 -1.260039 -0.828131 13 1 0 -3.088012 -1.269200 -0.023958 14 6 0 -2.285338 0.658582 -0.423463 15 1 0 -3.093053 1.254845 -0.021085 16 1 0 -1.474166 1.254015 -0.825176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081482 1.804437 0.000000 4 C 1.335401 2.127266 2.134645 0.000000 5 H 2.112128 2.479543 3.098058 1.094535 0.000000 6 C 2.490751 3.480751 2.799835 1.468336 2.162785 7 H 3.405203 4.289331 3.859434 2.162780 2.369794 8 C 3.010596 4.090183 2.810661 2.490748 3.405194 9 H 4.090200 5.169375 3.848652 3.480754 4.289318 10 H 2.810639 3.848612 2.235526 2.799825 3.859428 11 C 3.413826 3.843312 3.126703 3.831710 4.524881 12 H 2.753948 3.057542 2.799688 3.118667 3.651469 13 H 4.004016 4.234200 3.599522 4.666085 5.354028 14 C 3.955388 4.650535 3.568768 4.077761 4.859975 15 H 4.860140 5.564731 4.311009 5.047075 5.886049 16 H 3.891345 4.725917 3.666564 3.662197 4.391949 6 7 8 9 10 6 C 0.000000 7 H 1.094523 0.000000 8 C 1.335397 2.112108 0.000000 9 H 2.127272 2.479538 1.080179 0.000000 10 H 2.134620 3.098015 1.081454 1.804402 0.000000 11 C 4.075355 4.851049 3.957656 4.648877 3.580825 12 H 3.660167 4.383214 3.893864 4.724733 3.677782 13 H 5.045223 5.877980 4.862847 5.563864 4.323052 14 C 3.828399 4.515138 3.414910 3.839949 3.138072 15 H 4.662899 5.344897 4.004785 4.230705 3.609984 16 H 3.114403 3.640500 2.753703 3.052316 2.809120 11 12 13 14 15 11 C 0.000000 12 H 1.083458 0.000000 13 H 1.081604 1.807575 0.000000 14 C 1.327366 2.123898 2.126084 0.000000 15 H 2.126065 3.100461 2.524052 1.081592 0.000000 16 H 2.123913 2.514060 3.100494 1.083473 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): 4.1259124 1.9635840 1.4816848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9578326299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000003 0.000198 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770937566E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-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=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095955 0.000009831 -0.000021413 2 1 0.000008186 0.000000846 -0.000000328 3 1 0.000008541 -0.000001574 -0.000011607 4 6 0.000141264 -0.000008000 0.000037003 5 1 0.000011517 0.000002381 0.000013682 6 6 0.000130902 0.000002841 0.000022200 7 1 0.000011491 -0.000000165 0.000004848 8 6 0.000101558 -0.000003580 -0.000013879 9 1 0.000007628 -0.000000402 -0.000001840 10 1 0.000008184 0.000000165 -0.000003431 11 6 -0.000230515 -0.000183690 -0.000010695 12 1 -0.000241132 0.000117322 0.000152733 13 1 0.000208585 0.000127911 -0.000159471 14 6 -0.000223202 0.000181861 -0.000007123 15 1 0.000205511 -0.000121733 -0.000156601 16 1 -0.000244472 -0.000124015 0.000155922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244472 RMS 0.000111029 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 = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.574929543 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 0.855568 -1.503348 0.627996 2 1 0 0.888542 -2.582662 0.600072 3 1 0 0.211936 -1.117144 1.406557 4 6 0 1.542524 -0.730776 -0.217281 5 1 0 2.177282 -1.180156 -0.987421 6 6 0 1.536487 0.737545 -0.219699 7 1 0 2.161211 1.189563 -0.996471 8 6 0 0.850476 1.507253 0.628952 9 1 0 0.874541 2.586705 0.597428 10 1 0 0.216751 1.118385 1.414261 11 6 0 -2.282296 -0.668779 -0.424861 12 1 0 -1.468292 -1.260050 -0.825537 13 1 0 -3.088155 -1.269180 -0.026371 14 6 0 -2.284949 0.658583 -0.423350 15 1 0 -3.093199 1.254849 -0.023497 16 1 0 -1.473261 1.254003 -0.822580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081468 1.804426 0.000000 4 C 1.335390 2.127261 2.134618 0.000000 5 H 2.112097 2.479518 3.098013 1.094521 0.000000 6 C 2.490750 3.480751 2.799824 1.468335 2.162774 7 H 3.405196 4.289326 3.859418 2.162779 2.369790 8 C 3.010606 4.090194 2.810670 2.490747 3.405179 9 H 4.090211 5.169386 3.848666 3.480752 4.289303 10 H 2.810655 3.848630 2.235547 2.799822 3.859411 11 C 3.413386 3.842870 3.126711 3.830951 4.523916 12 H 2.751777 3.055541 2.797469 3.116909 3.650041 13 H 4.004496 4.234594 3.600972 4.665782 5.353165 14 C 3.955012 4.650172 3.568781 4.077050 4.859078 15 H 4.860541 5.565033 4.312230 5.046800 5.885267 16 H 3.889807 4.724621 3.664871 3.660696 4.390759 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112097 0.000000 9 H 2.127267 2.479524 1.080180 0.000000 10 H 2.134613 3.098003 1.081452 1.804402 0.000000 11 C 4.074671 4.850250 3.957260 4.648534 3.580721 12 H 3.658705 4.382135 3.892325 4.723475 3.676006 13 H 5.044962 5.877274 4.863214 5.564165 4.324152 14 C 3.827673 4.514282 3.414451 3.839533 3.137950 15 H 4.662628 5.344134 4.005244 4.231117 3.611307 16 H 3.112680 3.639199 2.751515 3.050358 2.806775 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806296 0.000000 14 C 1.327366 2.123637 2.125794 0.000000 15 H 2.125795 3.099727 2.524036 1.081057 0.000000 16 H 2.123632 2.514060 3.099724 1.082935 1.806304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260340 1.9642310 1.4820338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9671329630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_irc_pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763720086E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095221 0.000000780 -0.000011520 2 1 0.000008862 0.000000054 -0.000000232 3 1 0.000003636 -0.000000015 -0.000004605 4 6 0.000146826 0.000000255 0.000030364 5 1 0.000016921 0.000000014 0.000006396 6 6 0.000134019 0.000000389 0.000018903 7 1 0.000012729 -0.000000001 0.000002763 8 6 0.000102895 0.000000630 -0.000006778 9 1 0.000007914 0.000000066 -0.000001267 10 1 0.000007458 0.000000187 -0.000001496 11 6 -0.000231495 -0.000002033 -0.000016617 12 1 -0.000004719 0.000000634 0.000032597 13 1 -0.000034591 0.000000772 -0.000036134 14 6 -0.000227636 0.000000018 -0.000010768 15 1 -0.000033966 -0.000000815 -0.000035191 16 1 -0.000004075 -0.000000936 0.000033582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231495 RMS 0.000060259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004182754 Magnitude of analytic gradient = 0.0004174867 Magnitude of difference = 0.0000051305 Angle between gradients (degrees)= 0.6951 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.866723081 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 = 11.49348 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 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 -11.49348 2 -0.04144 -11.23235 3 -0.04140 -10.97125 4 -0.04135 -10.71021 5 -0.04129 -10.44922 6 -0.04123 -10.18822 7 -0.04116 -9.92715 8 -0.04109 -9.66600 9 -0.04102 -9.40480 10 -0.04094 -9.14357 11 -0.04086 -8.88237 12 -0.04078 -8.62122 13 -0.04069 -8.36010 14 -0.04060 -8.09900 15 -0.04049 -7.83788 16 -0.04037 -7.57672 17 -0.04024 -7.31552 18 -0.04008 -7.05429 19 -0.03989 -6.79304 20 -0.03967 -6.53177 21 -0.03941 -6.27048 22 -0.03910 -6.00920 23 -0.03874 -5.74791 24 -0.03832 -5.48661 25 -0.03782 -5.22532 26 -0.03725 -4.96403 27 -0.03657 -4.70274 28 -0.03578 -4.44145 29 -0.03487 -4.18016 30 -0.03382 -3.91886 31 -0.03261 -3.65756 32 -0.03123 -3.39626 33 -0.02966 -3.13495 34 -0.02788 -2.87365 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 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52255 48 -0.01248 0.78382 49 -0.02125 1.04508 50 -0.03113 1.30633 51 -0.04158 1.56759 52 -0.05221 1.82886 53 -0.06273 2.09013 54 -0.07289 2.35141 55 -0.08243 2.61270 56 -0.09108 2.87398 57 -0.09858 3.13525 58 -0.10460 3.39647 59 -0.10886 3.65741 60 -0.11120 3.91533 61 -0.11226 4.16567 62 -0.11300 4.42629 63 -0.11358 4.68756 64 -0.11401 4.94887 65 -0.11432 5.21020 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 0.855568 -1.503348 0.627996 2 1 0 0.888542 -2.582662 0.600072 3 1 0 0.211936 -1.117144 1.406557 4 6 0 1.542524 -0.730776 -0.217281 5 1 0 2.177282 -1.180156 -0.987421 6 6 0 1.536487 0.737545 -0.219699 7 1 0 2.161211 1.189563 -0.996471 8 6 0 0.850476 1.507253 0.628952 9 1 0 0.874541 2.586705 0.597428 10 1 0 0.216751 1.118385 1.414261 11 6 0 -2.282296 -0.668779 -0.424861 12 1 0 -1.468292 -1.260050 -0.825537 13 1 0 -3.088155 -1.269180 -0.026371 14 6 0 -2.284949 0.658583 -0.423350 15 1 0 -3.093199 1.254849 -0.023497 16 1 0 -1.473261 1.254003 -0.822580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080178 0.000000 3 H 1.081468 1.804426 0.000000 4 C 1.335390 2.127261 2.134618 0.000000 5 H 2.112097 2.479518 3.098013 1.094521 0.000000 6 C 2.490750 3.480751 2.799824 1.468335 2.162774 7 H 3.405196 4.289326 3.859418 2.162779 2.369790 8 C 3.010606 4.090194 2.810670 2.490747 3.405179 9 H 4.090211 5.169386 3.848666 3.480752 4.289303 10 H 2.810655 3.848630 2.235547 2.799822 3.859411 11 C 3.413386 3.842870 3.126711 3.830951 4.523916 12 H 2.751777 3.055541 2.797469 3.116909 3.650041 13 H 4.004496 4.234594 3.600972 4.665782 5.353165 14 C 3.955012 4.650172 3.568781 4.077050 4.859078 15 H 4.860541 5.565033 4.312230 5.046800 5.885267 16 H 3.889807 4.724621 3.664871 3.660696 4.390759 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112097 0.000000 9 H 2.127267 2.479524 1.080180 0.000000 10 H 2.134613 3.098003 1.081452 1.804402 0.000000 11 C 4.074671 4.850250 3.957260 4.648534 3.580721 12 H 3.658705 4.382135 3.892325 4.723475 3.676006 13 H 5.044962 5.877274 4.863214 5.564165 4.324152 14 C 3.827673 4.514282 3.414451 3.839533 3.137950 15 H 4.662628 5.344134 4.005244 4.231117 3.611307 16 H 3.112680 3.639199 2.751515 3.050358 2.806775 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806296 0.000000 14 C 1.327366 2.123637 2.125794 0.000000 15 H 2.125795 3.099727 2.524036 1.081057 0.000000 16 H 2.123632 2.514060 3.099724 1.082935 1.806304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260340 1.9642310 1.4820338 ********************************************************************** 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 4.324465 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852575 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114549 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862931 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114544 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324428 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852578 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845178 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288625 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851810 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859949 0.000000 0.000000 0.000000 14 C 0.000000 4.288535 0.000000 0.000000 15 H 0.000000 0.000000 0.859956 0.000000 16 H 0.000000 0.000000 0.000000 0.851818 Mulliken charges: 1 1 C -0.324465 2 H 0.147425 3 H 0.154874 4 C -0.114549 5 H 0.137069 6 C -0.114544 7 H 0.137067 8 C -0.324428 9 H 0.147422 10 H 0.154822 11 C -0.288625 12 H 0.148190 13 H 0.140051 14 C -0.288535 15 H 0.140044 16 H 0.148182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022166 4 C 0.022520 6 C 0.022523 8 C -0.022184 11 C -0.000384 14 C -0.000309 APT charges: 1 1 C -0.324465 2 H 0.147425 3 H 0.154874 4 C -0.114549 5 H 0.137069 6 C -0.114544 7 H 0.137067 8 C -0.324428 9 H 0.147422 10 H 0.154822 11 C -0.288625 12 H 0.148190 13 H 0.140051 14 C -0.288535 15 H 0.140044 16 H 0.148182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022166 4 C 0.022520 6 C 0.022523 8 C -0.022184 11 C -0.000384 14 C -0.000309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0004 Z= -0.0384 Tot= 0.0949 N-N= 1.329671329630D+02 E-N=-2.239823586571D+02 KE=-2.079569395175D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.054 52.733 -15.583 -0.007 24.006 This type of calculation cannot be archived. UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 6 minutes 16.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 12:36:19 2017.