Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6616. 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 27-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IR C.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45502 -0.6937 -0.25406 H -1.98126 -1.25099 0.51075 H -1.29025 -1.24553 -1.17162 C -1.4579 0.68804 -0.25394 H -1.29562 1.24071 -1.17147 H -1.98662 1.24297 0.5109 C 1.25869 0.70812 -0.28508 H 1.84369 1.2267 -1.04417 C 0.37657 1.41089 0.50976 H 0.26057 2.48106 0.40095 H 0.06207 1.04024 1.48042 C 1.26176 -0.70299 -0.28509 H 1.84909 -1.21899 -1.04415 C 0.3827 -1.40962 0.50965 H 0.06625 -1.04035 1.48017 H 0.2713 -2.48026 0.40072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455019 -0.693701 -0.254055 2 1 0 -1.981259 -1.250987 0.510749 3 1 0 -1.290251 -1.245529 -1.171624 4 6 0 -1.457904 0.688040 -0.253944 5 1 0 -1.295623 1.240708 -1.171465 6 1 0 -1.986618 1.242967 0.510900 7 6 0 1.258688 0.708120 -0.285078 8 1 0 1.843686 1.226700 -1.044172 9 6 0 0.376573 1.410889 0.509761 10 1 0 0.260571 2.481063 0.400949 11 1 0 0.062069 1.040237 1.480415 12 6 0 1.261760 -0.702990 -0.285085 13 1 0 1.849088 -1.218994 -1.044146 14 6 0 0.382702 -1.409617 0.509651 15 1 0 0.066245 -1.040350 1.480170 16 1 0 0.271295 -2.480258 0.400719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083326 1.818764 0.000000 4 C 1.381744 2.149065 2.146843 0.000000 5 H 2.146855 3.083583 2.486243 1.083338 0.000000 6 H 2.149055 2.493960 3.083574 1.082806 1.818744 7 C 3.054549 3.868940 3.331636 2.716845 2.755692 8 H 3.897907 4.815279 3.993710 3.437312 3.141920 9 C 2.892653 3.555975 3.558358 2.114489 2.377335 10 H 3.667616 4.355003 4.331919 2.568457 2.536278 11 H 2.883831 3.219495 3.753239 2.332887 2.985964 12 C 2.716972 3.383907 2.755551 3.054915 3.332242 13 H 3.437630 4.134039 3.142038 3.898384 3.994440 14 C 2.114947 2.369278 2.377474 2.893281 3.559094 15 H 2.332798 2.275174 2.985664 2.884010 3.753542 16 H 2.569178 2.568504 2.536778 3.668355 4.332734 6 7 8 9 10 6 H 0.000000 7 C 3.384029 0.000000 8 H 4.133974 1.089666 0.000000 9 C 2.369150 1.379775 2.145007 0.000000 10 H 2.568040 2.147137 2.483557 1.081928 0.000000 11 H 2.275561 2.158510 3.095556 1.085571 1.811251 12 C 3.869406 1.411113 2.153730 2.425659 3.407523 13 H 4.815814 2.153723 2.445700 3.391049 4.278096 14 C 3.556667 2.425645 3.391019 2.820513 3.894114 15 H 3.219824 2.755933 3.830289 2.654538 3.688201 16 H 4.355768 3.407494 4.278044 3.894098 4.961333 11 12 13 14 15 11 H 0.000000 12 C 2.755919 0.000000 13 H 3.830270 1.089673 0.000000 14 C 2.654614 1.379735 2.144973 0.000000 15 H 2.080591 2.158516 3.095580 1.085546 0.000000 16 H 3.688279 2.147098 2.483516 1.081920 1.811241 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991659 3.8662062 2.4556560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470358777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860190627 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=5.63D-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=2.31D-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 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280323 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856148 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862550 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153973 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268368 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865347 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850803 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153835 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862503 0.000000 0.000000 0.000000 14 C 0.000000 4.268506 0.000000 0.000000 15 H 0.000000 0.000000 0.850787 0.000000 16 H 0.000000 0.000000 0.000000 0.865335 Mulliken charges: 1 1 C -0.280323 2 H 0.137448 3 H 0.143854 4 C -0.280331 5 H 0.143852 6 H 0.137450 7 C -0.153973 8 H 0.137508 9 C -0.268368 10 H 0.134653 11 H 0.149197 12 C -0.153835 13 H 0.137497 14 C -0.268506 15 H 0.149213 16 H 0.134665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000979 4 C 0.000971 7 C -0.016465 9 C 0.015481 12 C -0.016338 14 C 0.015372 APT charges: 1 1 C -0.280323 2 H 0.137448 3 H 0.143854 4 C -0.280331 5 H 0.143852 6 H 0.137450 7 C -0.153973 8 H 0.137508 9 C -0.268368 10 H 0.134653 11 H 0.149197 12 C -0.153835 13 H 0.137497 14 C -0.268506 15 H 0.149213 16 H 0.134665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000979 4 C 0.000971 7 C -0.016465 9 C 0.015481 12 C -0.016338 14 C 0.015372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0008 Z= 0.1477 Tot= 0.5519 N-N= 1.440470358777D+02 E-N=-2.461440309777D+02 KE=-2.102708591279D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.017 60.149 -7.642 -0.018 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008770 -0.000023276 -0.000006755 2 1 -0.000003333 -0.000000822 0.000002740 3 1 0.000004164 -0.000003962 0.000001464 4 6 0.000006867 0.000013356 0.000007058 5 1 0.000006353 -0.000000176 0.000001475 6 1 0.000001058 -0.000002058 0.000001578 7 6 0.000002987 -0.000007510 -0.000002249 8 1 0.000000733 -0.000000117 -0.000000052 9 6 -0.000004918 0.000009186 0.000003329 10 1 0.000004940 0.000000667 0.000001411 11 1 -0.000004691 -0.000000995 -0.000006247 12 6 0.000010874 0.000018883 -0.000015308 13 1 0.000000347 0.000000508 -0.000000690 14 6 -0.000014578 -0.000004949 0.000007533 15 1 0.000001733 0.000000519 0.000004756 16 1 -0.000003767 0.000000746 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023276 RMS 0.000007024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465422 -0.701025 -0.243310 2 1 0 -2.018102 -1.248392 0.510647 3 1 0 -1.326876 -1.242943 -1.171619 4 6 0 -1.468327 0.695320 -0.243193 5 1 0 -1.332234 1.237967 -1.171456 6 1 0 -2.023444 1.240217 0.510797 7 6 0 1.233746 0.702226 -0.283072 8 1 0 1.822340 1.229310 -1.033229 9 6 0 0.332709 1.405938 0.509486 10 1 0 0.228807 2.477817 0.401759 11 1 0 0.048792 1.044113 1.493656 12 6 0 1.236792 -0.697196 -0.283078 13 1 0 1.827744 -1.221687 -1.033210 14 6 0 0.338827 -1.404843 0.509381 15 1 0 0.052989 -1.044272 1.493423 16 1 0 0.239496 -2.477131 0.401519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083290 0.000000 3 H 1.083803 1.818747 0.000000 4 C 1.396347 2.156048 2.153798 0.000000 5 H 2.153807 3.079265 2.480916 1.083817 0.000000 6 H 2.156034 2.488615 3.079255 1.083314 1.818723 7 C 3.042401 3.874198 3.336163 2.702376 2.767761 8 H 3.893526 4.824059 4.006089 3.426045 3.157613 9 C 2.870413 3.545671 3.549213 2.077314 2.371881 10 H 3.659448 4.352596 4.328940 2.544312 2.539505 11 H 2.890571 3.239434 3.771840 2.332370 3.007929 12 C 2.702510 3.395313 2.767623 3.042755 3.336760 13 H 3.426365 4.144241 3.157727 3.893986 4.006804 14 C 2.077792 2.362116 2.372032 2.871038 3.549945 15 H 2.332302 2.301506 3.007648 2.890746 3.772140 16 H 2.545016 2.572636 2.539981 3.660158 4.329728 6 7 8 9 10 6 H 0.000000 7 C 3.395431 0.000000 8 H 4.144175 1.089493 0.000000 9 C 2.361975 1.391124 2.151782 0.000000 10 H 2.572194 2.152119 2.481392 1.082277 0.000000 11 H 2.301875 2.162814 3.092720 1.086332 1.811118 12 C 3.874654 1.399425 2.148724 2.422539 3.400844 13 H 4.824581 2.148717 2.451003 3.394032 4.278091 14 C 3.546360 2.422520 3.393997 2.810788 3.885709 15 H 3.239755 2.756878 3.831937 2.655165 3.691578 16 H 4.353334 3.400810 4.278037 3.885688 4.954959 11 12 13 14 15 11 H 0.000000 12 C 2.756861 0.000000 13 H 3.831915 1.089501 0.000000 14 C 2.655241 1.391078 2.151745 0.000000 15 H 2.088389 2.162824 3.092750 1.086303 0.000000 16 H 3.691652 2.152079 2.481354 1.082267 1.811112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149710 3.9046649 2.4736733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644988193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.050552 -0.000102 0.008199 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) = 0.111549767730 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-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=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014005679 -0.008155027 0.005650548 2 1 -0.000803077 0.000321156 -0.000480153 3 1 -0.000854404 0.000314993 -0.000221455 4 6 0.013995519 0.008199672 0.005669242 5 1 -0.000850598 -0.000323090 -0.000221098 6 1 -0.000796880 -0.000327699 -0.000481419 7 6 0.002151469 -0.005698264 -0.002613017 8 1 0.000442564 0.000182199 0.000568481 9 6 -0.015816280 -0.003692548 -0.003214844 10 1 -0.000250605 -0.000203917 -0.000171650 11 1 0.001143476 0.000425408 0.000471256 12 6 0.002134892 0.005719759 -0.002625565 13 1 0.000442446 -0.000179801 0.000567398 14 6 -0.015834680 0.003633031 -0.003207134 15 1 0.001152251 -0.000420702 0.000483244 16 1 -0.000261772 0.000204828 -0.000173835 ------------------------------------------------------------------- Cartesian Forces: Max 0.015834680 RMS 0.005072014 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 = 0.000020163 at pt 45 Maximum DWI gradient std dev = 0.028258420 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449995 -0.709680 -0.237050 2 1 0 -2.030027 -1.245087 0.505247 3 1 0 -1.338252 -1.239693 -1.176052 4 6 0 -1.452907 0.704017 -0.236918 5 1 0 -1.343562 1.234627 -1.175885 6 1 0 -2.035312 1.236842 0.505407 7 6 0 1.236041 0.696062 -0.285874 8 1 0 1.828740 1.232112 -1.025878 9 6 0 0.315432 1.401898 0.505689 10 1 0 0.225986 2.475585 0.399632 11 1 0 0.063490 1.049197 1.502201 12 6 0 1.239061 -0.691012 -0.285889 13 1 0 1.834136 -1.224452 -1.025881 14 6 0 0.321529 -1.400861 0.505592 15 1 0 0.067805 -1.049304 1.502040 16 1 0 0.236546 -2.474879 0.399356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083560 0.000000 3 H 1.084032 1.818062 0.000000 4 C 1.413699 2.163996 2.161742 0.000000 5 H 2.161728 3.073503 2.474325 1.084050 0.000000 6 H 2.163974 2.481934 3.073503 1.083579 1.818040 7 C 3.032042 3.880867 3.341639 2.689406 2.781461 8 H 3.891389 4.834350 4.020225 3.416219 3.175847 9 C 2.850816 3.536624 3.541317 2.040962 2.368107 10 H 3.655159 4.352488 4.328154 2.522366 2.546706 11 H 2.899875 3.261973 3.791693 2.333054 3.030895 12 C 2.689564 3.408787 2.781364 3.032358 3.342173 13 H 3.416542 4.156505 3.175977 3.891800 4.020862 14 C 2.041456 2.356710 2.368285 2.851395 3.541989 15 H 2.333129 2.330842 3.030746 2.900115 3.792041 16 H 2.522966 2.580882 2.547074 3.655745 4.328805 6 7 8 9 10 6 H 0.000000 7 C 3.408859 0.000000 8 H 4.156411 1.089150 0.000000 9 C 2.356531 1.404385 2.159774 0.000000 10 H 2.580531 2.157969 2.479339 1.082614 0.000000 11 H 2.331046 2.167208 3.088810 1.086696 1.810151 12 C 3.881274 1.387077 2.143295 2.420736 3.394643 13 H 4.834815 2.143293 2.456570 3.398512 4.278844 14 C 3.537255 2.420709 3.398475 2.802766 3.879071 15 H 3.262336 2.758208 3.833551 2.657522 3.696642 16 H 4.353097 3.394613 4.278803 3.879037 4.950475 11 12 13 14 15 11 H 0.000000 12 C 2.758180 0.000000 13 H 3.833518 1.089156 0.000000 14 C 2.657554 1.404347 2.159747 0.000000 15 H 2.098505 2.167234 3.088849 1.086682 0.000000 16 H 3.696663 2.157957 2.479347 1.082600 1.810151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259467 3.9383988 2.4887035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406626555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.107292039550 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-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=1.36D-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 0.029515730 -0.016217911 0.012080945 2 1 -0.001763794 0.000642369 -0.000960817 3 1 -0.001761146 0.000631560 -0.000541997 4 6 0.029473204 0.016320919 0.012093197 5 1 -0.001756479 -0.000641035 -0.000541164 6 1 -0.001758682 -0.000650855 -0.000960394 7 6 0.004059605 -0.010440799 -0.005168108 8 1 0.001043145 0.000455411 0.001255338 9 6 -0.032901566 -0.007918766 -0.007432598 10 1 -0.000486240 -0.000407052 -0.000358361 11 1 0.002348438 0.000875096 0.001117264 12 6 0.004012747 0.010464157 -0.005172107 13 1 0.001043315 -0.000450353 0.001253637 14 6 -0.032930235 0.007795899 -0.007423134 15 1 0.002356784 -0.000865481 0.001119298 16 1 -0.000494826 0.000406841 -0.000361000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032930235 RMS 0.010512978 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 = 0.000013478 at pt 17 Maximum DWI gradient std dev = 0.010503282 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434382 -0.718174 -0.230621 2 1 0 -2.041444 -1.241234 0.499592 3 1 0 -1.349131 -1.235874 -1.179855 4 6 0 -1.437319 0.712567 -0.230483 5 1 0 -1.354413 1.230751 -1.179684 6 1 0 -2.046700 1.232935 0.499753 7 6 0 1.238154 0.690712 -0.288601 8 1 0 1.835678 1.235193 -1.017846 9 6 0 0.298062 1.397770 0.501658 10 1 0 0.222979 2.473242 0.397409 11 1 0 0.077961 1.054544 1.509722 12 6 0 1.241150 -0.685650 -0.288618 13 1 0 1.841078 -1.227500 -1.017857 14 6 0 0.304144 -1.396799 0.501565 15 1 0 0.082321 -1.054590 1.509576 16 1 0 0.233492 -2.472536 0.397119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084125 0.000000 3 H 1.084586 1.816554 0.000000 4 C 1.430744 2.171478 2.169218 0.000000 5 H 2.169199 3.066381 2.466631 1.084606 0.000000 6 H 2.171453 2.474175 3.066383 1.084147 1.816528 7 C 3.021717 3.887085 3.346657 2.676193 2.794115 8 H 3.889557 4.844315 4.034281 3.406697 3.194197 9 C 2.831045 3.526704 3.532254 2.004266 2.363362 10 H 3.650535 4.351481 4.326296 2.500163 2.553267 11 H 2.908351 3.283723 3.810043 2.332667 3.052155 12 C 2.676358 3.421312 2.794031 3.022017 3.347170 13 H 3.407021 4.168551 3.194330 3.889948 4.034892 14 C 2.004769 2.350742 2.363554 2.831609 3.532907 15 H 2.332777 2.359086 3.052042 2.908600 3.810395 16 H 2.500729 2.588811 2.553600 3.651078 4.326903 6 7 8 9 10 6 H 0.000000 7 C 3.421370 0.000000 8 H 4.168449 1.088711 0.000000 9 C 2.350549 1.417115 2.167853 0.000000 10 H 2.588489 2.163008 2.477197 1.083118 0.000000 11 H 2.359247 2.170803 3.083958 1.087401 1.808584 12 C 3.887475 1.376365 2.138896 2.419627 3.389086 13 H 4.844760 2.138895 2.462700 3.403215 4.279803 14 C 3.527318 2.419594 3.403173 2.794576 3.872293 15 H 3.284089 2.759614 3.834739 2.660172 3.701662 16 H 4.352049 3.389055 4.279764 3.872257 4.945790 11 12 13 14 15 11 H 0.000000 12 C 2.759585 0.000000 13 H 3.834705 1.088717 0.000000 14 C 2.660191 1.417075 2.167826 0.000000 15 H 2.109138 2.170830 3.083998 1.087382 0.000000 16 H 3.701671 2.163001 2.477217 1.083103 1.808587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371906 3.9732440 2.5035954 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270642593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.100370208876 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.67D-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=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041995151 -0.021869470 0.017446427 2 1 -0.002375456 0.000972712 -0.001338100 3 1 -0.002318323 0.000958274 -0.000665348 4 6 0.041929036 0.022020502 0.017459238 5 1 -0.002312066 -0.000970008 -0.000664189 6 1 -0.002368615 -0.000983911 -0.001337925 7 6 0.005004794 -0.012395842 -0.006883427 8 1 0.001586515 0.000718759 0.001898718 9 6 -0.046257012 -0.011512611 -0.011354768 10 1 -0.000727533 -0.000572856 -0.000530565 11 1 0.003166791 0.001241524 0.001417700 12 6 0.004949904 0.012423464 -0.006886311 13 1 0.001587730 -0.000711346 0.001897047 14 6 -0.046300098 0.011336638 -0.011345843 15 1 0.003176215 -0.001227953 0.001420870 16 1 -0.000737032 0.000572124 -0.000533522 ------------------------------------------------------------------- Cartesian Forces: Max 0.046300098 RMS 0.014734781 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006500059 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 -1.418414 -0.726215 -0.223941 2 1 0 -2.051902 -1.236843 0.493862 3 1 0 -1.359058 -1.231526 -1.182804 4 6 0 -1.421377 0.720666 -0.223800 5 1 0 -1.364313 1.226353 -1.182627 6 1 0 -2.057128 1.228495 0.494024 7 6 0 1.239909 0.686369 -0.291126 8 1 0 1.843063 1.238608 -1.009059 9 6 0 0.280600 1.393365 0.497176 10 1 0 0.219481 2.470677 0.394913 11 1 0 0.091697 1.059994 1.515980 12 6 0 1.242886 -0.681298 -0.291144 13 1 0 1.848471 -1.230881 -1.009077 14 6 0 0.286665 -1.392459 0.497085 15 1 0 0.096097 -1.059981 1.515849 16 1 0 0.229953 -2.469976 0.394610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085029 0.000000 3 H 1.085486 1.814185 0.000000 4 C 1.446884 2.178174 2.175919 0.000000 5 H 2.175897 3.057897 2.457885 1.085508 0.000000 6 H 2.178146 2.465344 3.057900 1.085053 1.814154 7 C 3.011078 3.892425 3.350827 2.662358 2.805054 8 H 3.887696 4.853595 4.047880 3.397273 3.212092 9 C 2.810566 3.515476 3.521485 1.966991 2.356983 10 H 3.644969 4.349101 4.322878 2.477450 2.558393 11 H 2.915186 3.303817 3.826119 2.330530 3.070851 12 C 2.662528 3.432273 2.804981 3.011367 3.351322 13 H 3.397597 4.179925 3.212230 3.888071 4.048468 14 C 1.967500 2.343742 2.357187 2.811117 3.522122 15 H 2.330668 2.385297 3.070770 2.915442 3.826473 16 H 2.477988 2.595637 2.558701 3.645478 4.323449 6 7 8 9 10 6 H 0.000000 7 C 3.432319 0.000000 8 H 4.179815 1.088205 0.000000 9 C 2.343536 1.428823 2.175772 0.000000 10 H 2.595339 2.166951 2.474904 1.083879 0.000000 11 H 2.385422 2.173389 3.078150 1.088478 1.806419 12 C 3.892799 1.367670 2.135803 2.419022 3.384225 13 H 4.854023 2.135802 2.469495 3.407885 4.280926 14 C 3.516074 2.418983 3.407838 2.785831 3.865071 15 H 3.304183 2.761014 3.835435 2.662825 3.706381 16 H 4.349633 3.384192 4.280888 3.865033 4.940663 11 12 13 14 15 11 H 0.000000 12 C 2.760984 0.000000 13 H 3.835398 1.088211 0.000000 14 C 2.662834 1.428781 2.175746 0.000000 15 H 2.119979 2.173418 3.078193 1.088456 0.000000 16 H 3.706382 2.166947 2.474933 1.083863 1.806427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498623 4.0105141 2.5189536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4347240408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915948032538E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.14D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050552629 -0.024381414 0.021333009 2 1 -0.002533383 0.001265040 -0.001560876 3 1 -0.002453311 0.001246401 -0.000577277 4 6 0.050472641 0.024563929 0.021344688 5 1 -0.002445587 -0.001258709 -0.000575943 6 1 -0.002525054 -0.001276942 -0.001560741 7 6 0.004828198 -0.011829357 -0.007527730 8 1 0.001975997 0.000931800 0.002429173 9 6 -0.054783459 -0.014348029 -0.014772016 10 1 -0.000998421 -0.000721648 -0.000699567 11 1 0.003497703 0.001464708 0.001366443 12 6 0.004776632 0.011856880 -0.007530139 13 1 0.001978258 -0.000922732 0.002427642 14 6 -0.054842303 0.014139918 -0.014763810 15 1 0.003508177 -0.001449765 0.001369760 16 1 -0.001008716 0.000719919 -0.000702616 ------------------------------------------------------------------- Cartesian Forces: Max 0.054842303 RMS 0.017438640 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 = 0.000018822 at pt 45 Maximum DWI gradient std dev = 0.004529421 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 = 1.04509 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402114 -0.733729 -0.217014 2 1 0 -2.061088 -1.231965 0.488204 3 1 0 -1.367755 -1.226698 -1.184803 4 6 0 -1.405102 0.728238 -0.216869 5 1 0 -1.372980 1.221481 -1.184621 6 1 0 -2.066282 1.223573 0.488367 7 6 0 1.241274 0.682953 -0.293429 8 1 0 1.850767 1.242323 -0.999528 9 6 0 0.263098 1.388674 0.492219 10 1 0 0.215348 2.467870 0.392078 11 1 0 0.104391 1.065429 1.520859 12 6 0 1.244236 -0.677874 -0.293448 13 1 0 1.856184 -1.234561 -0.999551 14 6 0 0.269143 -1.387835 0.492131 15 1 0 0.108830 -1.065361 1.520740 16 1 0 0.225782 -2.467177 0.391765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086194 0.000000 3 H 1.086653 1.810992 0.000000 4 C 1.461970 2.183996 2.181758 0.000000 5 H 2.181734 3.048153 2.448185 1.086677 0.000000 6 H 2.183967 2.455543 3.048157 1.086219 1.810956 7 C 3.000055 3.896596 3.353856 2.647871 2.813994 8 H 3.885659 4.861898 4.060699 3.387849 3.229124 9 C 2.789362 3.502800 3.508883 1.929216 2.348723 10 H 3.638326 4.345133 4.317708 2.454179 2.561689 11 H 2.920056 3.321700 3.839487 2.326363 3.086519 12 C 2.648043 3.441390 2.813933 3.000335 3.354335 13 H 3.388171 4.190280 3.229267 3.886021 4.061268 14 C 1.929726 2.335442 2.348938 2.789900 3.509502 15 H 2.326525 2.408823 3.086469 2.920320 3.839842 16 H 2.454689 2.600928 2.561975 3.638804 4.318244 6 7 8 9 10 6 H 0.000000 7 C 3.441424 0.000000 8 H 4.190161 1.087636 0.000000 9 C 2.335227 1.439483 2.183442 0.000000 10 H 2.600650 2.169878 2.472474 1.084883 0.000000 11 H 2.408915 2.174955 3.071395 1.089851 1.803691 12 C 3.896956 1.360831 2.133913 2.418786 3.379980 13 H 4.862310 2.133913 2.476890 3.412428 4.282169 14 C 3.503381 2.418741 3.412376 2.776516 3.857378 15 H 3.322066 2.762289 3.835557 2.665322 3.710653 16 H 4.345633 3.379946 4.282133 3.857340 4.935058 11 12 13 14 15 11 H 0.000000 12 C 2.762256 0.000000 13 H 3.835518 1.087641 0.000000 14 C 2.665319 1.439439 2.183417 0.000000 15 H 2.130795 2.174987 3.071440 1.089828 0.000000 16 H 3.710646 2.169877 2.472511 1.084865 1.803704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643233 4.0505165 2.5349346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5673467483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817168000756E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 0.055883404 -0.024620665 0.023956221 2 1 -0.002363118 0.001493014 -0.001639888 3 1 -0.002280038 0.001471943 -0.000365738 4 6 0.055796399 0.024821114 0.023965313 5 1 -0.002271188 -0.001483543 -0.000364398 6 1 -0.002353707 -0.001504212 -0.001639709 7 6 0.003937069 -0.010014278 -0.007431693 8 1 0.002219497 0.001090219 0.002845956 9 6 -0.059484982 -0.016448994 -0.017612632 10 1 -0.001278564 -0.000846543 -0.000861778 11 1 0.003458222 0.001563533 0.001102712 12 6 0.003893895 0.010038602 -0.007433746 13 1 0.002222617 -0.001080138 0.002844637 14 6 -0.059559354 0.016225074 -0.017606381 15 1 0.003469215 -0.001548843 0.001105909 16 1 -0.001289365 0.000843718 -0.000864785 ------------------------------------------------------------------- Cartesian Forces: Max 0.059559354 RMS 0.018979479 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 = 0.000014000 at pt 45 Maximum DWI gradient std dev = 0.003303382 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 = 1.30635 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385531 -0.740685 -0.209854 2 1 0 -2.068805 -1.226671 0.482765 3 1 0 -1.375035 -1.221455 -1.185837 4 6 0 -1.388544 0.735253 -0.209707 5 1 0 -1.380229 1.216200 -1.185651 6 1 0 -2.073966 1.218242 0.482928 7 6 0 1.242247 0.680328 -0.295509 8 1 0 1.858682 1.246296 -0.989254 9 6 0 0.245610 1.383728 0.486798 10 1 0 0.210499 2.464829 0.388858 11 1 0 0.115826 1.070758 1.524333 12 6 0 1.245198 -0.675242 -0.295528 13 1 0 1.864111 -1.238498 -0.989282 14 6 0 0.251632 -1.382954 0.486711 15 1 0 0.120302 -1.070643 1.524225 16 1 0 0.220896 -2.464147 0.388535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087552 0.000000 3 H 1.088022 1.807091 0.000000 4 C 1.475940 2.188931 2.186714 0.000000 5 H 2.186689 3.037330 2.437661 1.088047 0.000000 6 H 2.188900 2.444918 3.037335 1.087578 1.807051 7 C 2.988616 3.899413 3.355536 2.632763 2.820796 8 H 3.883359 4.869042 4.072513 3.378363 3.245000 9 C 2.767503 3.488655 3.494449 1.891058 2.338483 10 H 3.630576 4.339495 4.310716 2.430360 2.562922 11 H 2.922808 3.337014 3.849926 2.320041 3.098928 12 C 2.632937 3.448540 2.820748 2.988889 3.356000 13 H 3.378683 4.199392 3.245149 3.883709 4.073064 14 C 1.891564 2.325697 2.338706 2.768027 3.495049 15 H 2.320223 2.429233 3.098906 2.923080 3.850282 16 H 2.430843 2.604411 2.563187 3.631026 4.311220 6 7 8 9 10 6 H 0.000000 7 C 3.448562 0.000000 8 H 4.199265 1.087012 0.000000 9 C 2.325475 1.449158 2.190803 0.000000 10 H 2.604152 2.171936 2.469924 1.086096 0.000000 11 H 2.429293 2.175566 3.063737 1.091455 1.800472 12 C 3.899759 1.355573 2.133056 2.418794 3.376245 13 H 4.869438 2.133056 2.484800 3.416786 4.283496 14 C 3.489218 2.418743 3.416730 2.766688 3.849247 15 H 3.337380 2.763347 3.835068 2.667563 3.714398 16 H 4.339964 3.376210 4.283461 3.849209 4.928987 11 12 13 14 15 11 H 0.000000 12 C 2.763312 0.000000 13 H 3.835026 1.087017 0.000000 14 C 2.667547 1.449113 2.190779 0.000000 15 H 2.141406 2.175599 3.063782 1.091430 0.000000 16 H 3.714382 2.171939 2.469970 1.086077 1.800490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807539 4.0933488 2.5516045 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7266564000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000016 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) = 0.712722375337E-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=3.26D-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 0.058733623 -0.023509157 0.025569710 2 1 -0.002001193 0.001650826 -0.001605518 3 1 -0.001923736 0.001631355 -0.000108500 4 6 0.058643323 0.023717149 0.025575133 5 1 -0.001914193 -0.001641513 -0.000107300 6 1 -0.001991168 -0.001660535 -0.001605273 7 6 0.002728046 -0.007915940 -0.006936324 8 1 0.002347204 0.001197733 0.003166191 9 6 -0.061429527 -0.017831762 -0.019823585 10 1 -0.001542270 -0.000938914 -0.001010824 11 1 0.003182862 0.001573139 0.000745242 12 6 0.002693960 0.007935625 -0.006938023 13 1 0.002350959 -0.001187161 0.003165123 14 6 -0.061518447 0.017603788 -0.019820444 15 1 0.003193849 -0.001559692 0.000748096 16 1 -0.001553294 0.000935061 -0.001013704 ------------------------------------------------------------------- Cartesian Forces: Max 0.061518447 RMS 0.019695792 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 = 0.000010186 at pt 45 Maximum DWI gradient std dev = 0.002475448 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 = 1.56761 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368721 -0.747083 -0.202486 2 1 0 -2.074971 -1.221039 0.477669 3 1 0 -1.380811 -1.215859 -1.185957 4 6 0 -1.371760 0.741711 -0.202338 5 1 0 -1.385972 1.210573 -1.185767 6 1 0 -2.080098 1.212580 0.477833 7 6 0 1.242842 0.678336 -0.297379 8 1 0 1.866735 1.250487 -0.978226 9 6 0 0.228185 1.378572 0.480938 10 1 0 0.204905 2.461585 0.385221 11 1 0 0.125887 1.075931 1.526459 12 6 0 1.245784 -0.673245 -0.297399 13 1 0 1.872178 -1.242653 -0.978257 14 6 0 0.234179 -1.377862 0.480851 15 1 0 0.130399 -1.075773 1.526360 16 1 0 0.215265 -2.460917 0.384888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089052 0.000000 3 H 1.089546 1.802647 0.000000 4 C 1.488797 2.193012 2.190814 0.000000 5 H 2.190790 3.025637 2.426437 1.089572 0.000000 6 H 2.192982 2.433624 3.025643 1.089079 1.802603 7 C 2.976758 3.900796 3.355756 2.617096 2.825451 8 H 3.880752 4.874948 4.083206 3.368785 3.259567 9 C 2.745102 3.473113 3.478286 1.852641 2.326291 10 H 3.621775 4.332217 4.301940 2.406048 2.562016 11 H 2.923438 3.349598 3.857414 2.311577 3.108057 12 C 2.617269 3.453726 2.825414 2.977024 3.356205 13 H 3.369100 4.207158 3.259723 3.881093 4.083739 14 C 1.853138 2.314472 2.326518 2.745610 3.478865 15 H 2.311776 2.446326 3.108061 2.923718 3.857771 16 H 2.406501 2.605972 2.562261 3.622197 4.302413 6 7 8 9 10 6 H 0.000000 7 C 3.453737 0.000000 8 H 4.207023 1.086349 0.000000 9 C 2.314245 1.457956 2.197820 0.000000 10 H 2.605730 2.173300 2.467271 1.087484 0.000000 11 H 2.446356 2.175329 3.055237 1.093239 1.796859 12 C 3.901130 1.351584 2.133038 2.418939 3.372915 13 H 4.875331 2.133039 2.493146 3.420933 4.284886 14 C 3.473655 2.418882 3.420872 2.756440 3.840749 15 H 3.349965 2.764136 3.833967 2.669509 3.717613 16 H 4.332656 3.372879 4.284852 3.840712 4.922513 11 12 13 14 15 11 H 0.000000 12 C 2.764099 0.000000 13 H 3.833923 1.086353 0.000000 14 C 2.669480 1.457910 2.197798 0.000000 15 H 2.151709 2.175364 3.055282 1.093214 0.000000 16 H 3.717589 2.173306 2.467325 1.087463 1.796882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991915 4.1389671 2.5689630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9128223626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606406757394E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059595412 -0.021639327 0.026338586 2 1 -0.001548974 0.001741588 -0.001487909 3 1 -0.001480129 0.001729596 0.000143799 4 6 0.059503583 0.021846571 0.026339527 5 1 -0.001470328 -0.001738019 0.000144745 6 1 -0.001538800 -0.001749473 -0.001487597 7 6 0.001447856 -0.006004535 -0.006254473 8 1 0.002386402 0.001259697 0.003404846 9 6 -0.061308337 -0.018514616 -0.021372607 10 1 -0.001768535 -0.000993559 -0.001142123 11 1 0.002774586 0.001524811 0.000370529 12 6 0.001421500 0.006019208 -0.006255820 13 1 0.002390551 -0.001249036 0.003404056 14 6 -0.061410363 0.018291368 -0.021373591 15 1 0.002785110 -0.001513122 0.000372870 16 1 -0.001779535 0.000988849 -0.001144838 ------------------------------------------------------------------- Cartesian Forces: Max 0.061410363 RMS 0.019788228 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= -0.0038857012 Current lowest Hessian eigenvalue = 0.0003136557 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967067 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 = 1.82888 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351743 -0.752946 -0.194931 2 1 0 -2.079591 -1.215135 0.473012 3 1 0 -1.385081 -1.209956 -1.185248 4 6 0 -1.354808 0.747631 -0.194784 5 1 0 -1.390210 1.204644 -1.185056 6 1 0 -2.084684 1.206652 0.473176 7 6 0 1.243081 0.676830 -0.299059 8 1 0 1.874887 1.254865 -0.966403 9 6 0 0.210863 1.373263 0.474671 10 1 0 0.198571 2.458184 0.381135 11 1 0 0.134541 1.080937 1.527339 12 6 0 1.246017 -0.671736 -0.299079 13 1 0 1.880344 -1.246995 -0.966435 14 6 0 0.216826 -1.372616 0.474584 15 1 0 0.139087 -1.080743 1.527246 16 1 0 0.208894 -2.457533 0.380793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090656 0.000000 3 H 1.091190 1.797831 0.000000 4 C 1.500580 2.196295 2.194102 0.000000 5 H 2.194079 3.013265 2.414605 1.091216 0.000000 6 H 2.196268 2.421793 3.013272 1.090683 1.797785 7 C 2.964492 3.900740 3.354479 2.600945 2.828038 8 H 3.877836 4.879622 4.092753 3.359109 3.272795 9 C 2.722291 3.456297 3.460547 1.814087 2.312263 10 H 3.612018 4.323394 4.291475 2.381314 2.559011 11 H 2.922050 3.359455 3.862068 2.301077 3.114041 12 C 2.601114 3.457032 2.828012 2.964755 3.354914 13 H 3.359418 4.213563 3.272958 3.878169 4.093269 14 C 1.814567 2.301811 2.312490 2.722781 3.461104 15 H 2.301287 2.460082 3.114067 2.922338 3.862425 16 H 2.381736 2.605613 2.559236 3.612413 4.291918 6 7 8 9 10 6 H 0.000000 7 C 3.457033 0.000000 8 H 4.213421 1.085657 0.000000 9 C 2.301585 1.465998 2.204471 0.000000 10 H 2.605389 2.174140 2.464522 1.089014 0.000000 11 H 2.460085 2.174371 3.045948 1.095165 1.792956 12 C 3.901062 1.348570 2.133681 2.419144 3.369901 13 H 4.879991 2.133682 2.501866 3.424866 4.286333 14 C 3.456816 2.419081 3.424802 2.745886 3.831983 15 H 3.359821 2.764644 3.832277 2.671181 3.720364 16 H 4.323805 3.369863 4.286300 3.831947 4.915728 11 12 13 14 15 11 H 0.000000 12 C 2.764605 0.000000 13 H 3.832233 1.085661 0.000000 14 C 2.671140 1.465953 2.204452 0.000000 15 H 2.161685 2.174406 3.045992 1.095140 0.000000 16 H 3.720332 2.174148 2.464584 1.088993 1.792981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195729 4.1872492 2.5869644 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1250251026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501171834793E-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=9.23D-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 0.058736225 -0.019333408 0.026346686 2 1 -0.001075753 0.001771385 -0.001312536 3 1 -0.001016989 0.001774000 0.000361147 4 6 0.058643774 0.019532770 0.026342621 5 1 -0.001007325 -0.001780624 0.000361708 6 1 -0.001065855 -0.001777422 -0.001312187 7 6 0.000231728 -0.004435760 -0.005498489 8 1 0.002357634 0.001281151 0.003570657 9 6 -0.059495013 -0.018510553 -0.022233313 10 1 -0.001941821 -0.001007315 -0.001252676 11 1 0.002305764 0.001442943 0.000024231 12 6 0.000211057 0.004445650 -0.005499496 13 1 0.002361938 -0.001270717 0.003570160 14 6 -0.059608262 0.018299120 -0.022239245 15 1 0.002315461 -0.001433209 0.000025935 16 1 -0.001952565 0.001001989 -0.001255206 ------------------------------------------------------------------- Cartesian Forces: Max 0.059608262 RMS 0.019354027 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660476 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09016 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334646 -0.758293 -0.187210 2 1 0 -2.082725 -1.209004 0.468864 3 1 0 -1.387904 -1.203761 -1.183815 4 6 0 -1.337739 0.753036 -0.187064 5 1 0 -1.393000 1.198429 -1.183621 6 1 0 -2.087784 1.200502 0.469030 7 6 0 1.242986 0.675688 -0.300569 8 1 0 1.883139 1.259416 -0.953698 9 6 0 0.193681 1.367864 0.468030 10 1 0 0.191510 2.454681 0.376551 11 1 0 0.141822 1.085809 1.527093 12 6 0 1.245916 -0.670592 -0.300589 13 1 0 1.888612 -1.251509 -0.953732 14 6 0 0.199610 -1.367277 0.467940 15 1 0 0.146400 -1.085584 1.527006 16 1 0 0.201795 -2.454050 0.376201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092335 0.000000 3 H 1.092932 1.792806 0.000000 4 C 1.511332 2.198829 2.196607 0.000000 5 H 2.196589 3.000361 2.402196 1.092957 0.000000 6 H 2.198805 2.409511 3.000368 1.092362 1.792760 7 C 2.951837 3.899288 3.351721 2.584377 2.828685 8 H 3.874635 4.883120 4.101209 3.349359 3.284763 9 C 2.699198 3.438354 3.441404 1.775503 2.296566 10 H 3.601413 4.313149 4.279426 2.356238 2.554012 11 H 2.918819 3.366694 3.864093 2.288705 3.117103 12 C 2.584540 3.458583 2.828668 2.952097 3.352142 13 H 3.349658 4.218662 3.284931 3.874960 4.101709 14 C 1.775958 2.287817 2.296788 2.699667 3.441934 15 H 2.288920 2.470607 3.117147 2.919114 3.864449 16 H 2.356624 2.603413 2.554215 3.601781 4.279838 6 7 8 9 10 6 H 0.000000 7 C 3.458575 0.000000 8 H 4.218514 1.084948 0.000000 9 C 2.287596 1.473395 2.210733 0.000000 10 H 2.603209 2.174605 2.461673 1.090662 0.000000 11 H 2.470586 2.172811 3.035893 1.097205 1.788861 12 C 3.899598 1.346284 2.134838 2.419354 3.367138 13 H 4.883476 2.134841 2.510930 3.428602 4.287849 14 C 3.438846 2.419286 3.428533 2.735148 3.823059 15 H 3.367058 2.764888 3.830036 2.672652 3.722775 16 H 4.313530 3.367099 4.287817 3.823025 4.908741 11 12 13 14 15 11 H 0.000000 12 C 2.764849 0.000000 13 H 3.829990 1.084951 0.000000 14 C 2.672597 1.473351 2.210720 0.000000 15 H 2.171398 2.172845 3.035933 1.097179 0.000000 16 H 3.722734 2.174616 2.461742 1.090640 1.788888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417807 4.2380477 2.6055369 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3619675529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399604673837E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-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 0.056261491 -0.016746233 0.025618746 2 1 -0.000628103 0.001746389 -0.001099815 3 1 -0.000581544 0.001771154 0.000526684 4 6 0.056169306 0.016931301 0.025609458 5 1 -0.000572355 -0.001776187 0.000526819 6 1 -0.000618852 -0.001750764 -0.001099464 7 6 -0.000845961 -0.003214518 -0.004721543 8 1 0.002275352 0.001265500 0.003666387 9 6 -0.056152143 -0.017817053 -0.022371722 10 1 -0.002050550 -0.000977895 -0.001340384 11 1 0.001826540 0.001345931 -0.000267118 12 6 -0.000863003 0.003220200 -0.004722250 13 1 0.002279574 -0.001255557 0.003666187 14 6 -0.056274078 0.017623621 -0.022383139 15 1 0.001835139 -0.001338129 -0.000266128 16 1 -0.002060813 0.000972240 -0.001342718 ------------------------------------------------------------------- Cartesian Forces: Max 0.056274078 RMS 0.018426320 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 = 0.001488856 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 = 2.35144 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317477 -0.763137 -0.179336 2 1 0 -2.084467 -1.202660 0.465282 3 1 0 -1.389375 -1.197254 -1.181764 4 6 0 -1.320599 0.757935 -0.179194 5 1 0 -1.394438 1.191905 -1.181570 6 1 0 -2.089493 1.194143 0.465450 7 6 0 1.242570 0.674813 -0.301930 8 1 0 1.891540 1.264142 -0.939958 9 6 0 0.176676 1.362444 0.461034 10 1 0 0.183720 2.451140 0.371388 11 1 0 0.147810 1.090631 1.525843 12 6 0 1.245495 -0.669715 -0.301951 13 1 0 1.897028 -1.256198 -0.939992 14 6 0 0.182566 -1.361914 0.460940 15 1 0 0.152418 -1.090379 1.525759 16 1 0 0.193969 -2.450530 0.371029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094069 0.000000 3 H 1.094755 1.787720 0.000000 4 C 1.521075 2.200631 2.198326 0.000000 5 H 2.198314 2.987006 2.389164 1.094779 0.000000 6 H 2.200614 2.396808 2.987014 1.094094 1.787675 7 C 2.938804 3.896498 3.347518 2.567452 2.827537 8 H 3.871200 4.885534 4.108691 3.339587 3.295640 9 C 2.675941 3.419436 3.421016 1.736996 2.279393 10 H 3.590051 4.301598 4.265875 2.330892 2.547142 11 H 2.913959 3.371503 3.863740 2.274656 3.117510 12 C 2.567604 3.458515 2.827527 2.939063 3.347926 13 H 3.339873 4.222554 3.295811 3.871520 4.109175 14 C 1.737417 2.272624 2.279602 2.676385 3.421516 15 H 2.274869 2.478078 3.117567 2.914259 3.864093 16 H 2.331237 2.599487 2.547321 3.590391 4.266256 6 7 8 9 10 6 H 0.000000 7 C 3.458500 0.000000 8 H 4.222404 1.084227 0.000000 9 C 2.272415 1.480230 2.216574 0.000000 10 H 2.599305 2.174824 2.458707 1.092404 0.000000 11 H 2.478038 2.170751 3.025041 1.099333 1.784668 12 C 3.896796 1.344531 2.136406 2.419543 3.364593 13 H 4.885876 2.136409 2.520346 3.432167 4.289464 14 C 3.419897 2.419471 3.432095 2.724364 3.814106 15 H 3.371863 2.764920 3.827280 2.674054 3.725038 16 H 4.301948 3.364552 4.289431 3.814075 4.901681 11 12 13 14 15 11 H 0.000000 12 C 2.764880 0.000000 13 H 3.827233 1.084230 0.000000 14 C 2.673986 1.480189 2.216566 0.000000 15 H 2.181015 2.170783 3.025076 1.099309 0.000000 16 H 3.724989 2.174836 2.458783 1.092382 1.784695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656722 4.2912227 2.6245926 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6221986022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304224262529E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 0.052161446 -0.013937580 0.024137576 2 1 -0.000237872 0.001670969 -0.000865535 3 1 -0.000206963 0.001725120 0.000631249 4 6 0.052071116 0.014102241 0.024123322 5 1 -0.000198516 -0.001728877 0.000630934 6 1 -0.000229576 -0.001673999 -0.000865211 7 6 -0.001738337 -0.002288050 -0.003943704 8 1 0.002149178 0.001213777 0.003689025 9 6 -0.051307219 -0.016411373 -0.021740050 10 1 -0.002085196 -0.000903074 -0.001403484 11 1 0.001372024 0.001247610 -0.000488330 12 6 -0.001753535 0.002290304 -0.003944196 13 1 0.002153067 -0.001204539 0.003689120 14 6 -0.051434214 0.016241652 -0.021757029 15 1 0.001379342 -0.001241569 -0.000488071 16 1 -0.002094746 0.000897387 -0.001405615 ------------------------------------------------------------------- Cartesian Forces: Max 0.052161446 RMS 0.016998607 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431158 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61273 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300280 -0.767463 -0.171312 2 1 0 -2.084918 -1.196081 0.462322 3 1 0 -1.389611 -1.190362 -1.179193 4 6 0 -1.303432 0.762314 -0.171176 5 1 0 -1.394641 1.185000 -1.179001 6 1 0 -2.089912 1.187553 0.462490 7 6 0 1.241839 0.674131 -0.303157 8 1 0 1.900207 1.269068 -0.924911 9 6 0 0.159892 1.357088 0.453689 10 1 0 0.175168 2.447641 0.365494 11 1 0 0.152620 1.095555 1.523696 12 6 0 1.244759 -0.669033 -0.303178 13 1 0 1.905710 -1.261088 -0.924944 14 6 0 0.165737 -1.356613 0.453588 15 1 0 0.157256 -1.095282 1.523612 16 1 0 0.185379 -2.447054 0.365127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095838 0.000000 3 H 1.096653 1.782710 0.000000 4 C 1.529781 2.201670 2.199198 0.000000 5 H 2.199194 2.973209 2.375368 1.096675 0.000000 6 H 2.201661 2.383639 2.973218 1.095861 1.782667 7 C 2.925397 3.892424 3.341901 2.550216 2.824733 8 H 3.867620 4.886982 4.115381 3.329898 3.305700 9 C 2.652630 3.399694 3.399524 1.698685 2.260943 10 H 3.577989 4.288831 4.250842 2.305342 2.538509 11 H 2.907715 3.374120 3.861283 2.259143 3.115540 12 C 2.550353 3.456952 2.824728 2.925655 3.342295 13 H 3.330165 4.225381 3.305872 3.867935 4.115849 14 C 1.699059 2.256390 2.261132 2.653044 3.399989 15 H 2.259345 2.482708 3.115604 2.908019 3.861630 16 H 2.305640 2.593960 2.538660 3.578299 4.251190 6 7 8 9 10 6 H 0.000000 7 C 3.456933 0.000000 8 H 4.225231 1.083502 0.000000 9 C 2.256200 1.486559 2.221932 0.000000 10 H 2.593804 2.174907 2.455593 1.094220 0.000000 11 H 2.482654 2.168269 3.013277 1.101529 1.780471 12 C 3.892710 1.343166 2.138317 2.419700 3.362262 13 H 4.887312 2.138320 2.530162 3.435601 4.291233 14 C 3.400120 2.419623 3.435527 2.713707 3.805286 15 H 3.374474 2.764820 3.824041 2.675605 3.727447 16 H 4.289149 3.362218 4.291200 3.805259 4.894706 11 12 13 14 15 11 H 0.000000 12 C 2.764779 0.000000 13 H 3.823994 1.083503 0.000000 14 C 2.675525 1.486522 2.221932 0.000000 15 H 2.190842 2.168297 3.013306 1.101507 0.000000 16 H 3.727390 2.174920 2.455675 1.094200 1.780496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910930 4.3466610 2.6440247 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9042706507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.217659569476E-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=5.71D-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 0.046343899 -0.010919784 0.021856248 2 1 0.000072133 0.001546321 -0.000621756 3 1 0.000082416 0.001635885 0.000670050 4 6 0.046258461 0.011058189 0.021837994 5 1 0.000089917 -0.001638765 0.000669324 6 1 0.000079235 -0.001548411 -0.000621492 7 6 -0.002404567 -0.001589787 -0.003165361 8 1 0.001984459 0.001123557 0.003628904 9 6 -0.044903833 -0.014251045 -0.020276333 10 1 -0.002036123 -0.000780302 -0.001439992 11 1 0.000967445 0.001158644 -0.000630274 12 6 -0.002419381 0.001589592 -0.003165761 13 1 0.001987756 -0.001115224 0.003629272 14 6 -0.045030531 0.014110333 -0.020298216 15 1 0.000973401 -0.001154095 -0.000630710 16 1 -0.002044689 0.000774893 -0.001441896 ------------------------------------------------------------------- Cartesian Forces: Max 0.046343899 RMS 0.015039891 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509213 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87402 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283114 -0.771213 -0.163128 2 1 0 -2.084176 -1.189201 0.460066 3 1 0 -1.388743 -1.182943 -1.176190 4 6 0 -1.286299 0.766114 -0.162999 5 1 0 -1.393740 1.177568 -1.176003 6 1 0 -2.089140 1.180664 0.460235 7 6 0 1.240778 0.673588 -0.304257 8 1 0 1.909374 1.274245 -0.908079 9 6 0 0.143397 1.351927 0.445967 10 1 0 0.165750 2.444300 0.358579 11 1 0 0.156400 1.100863 1.520728 12 6 0 1.243691 -0.668491 -0.304278 13 1 0 1.914891 -1.266227 -0.908109 14 6 0 0.149192 -1.351502 0.445857 15 1 0 0.161060 -1.100571 1.520641 16 1 0 0.175923 -2.443738 0.358203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097627 0.000000 3 H 1.098624 1.777921 0.000000 4 C 1.537330 2.201834 2.199062 0.000000 5 H 2.199069 2.958889 2.360517 1.098642 0.000000 6 H 2.201836 2.369870 2.958899 1.097646 1.777882 7 C 2.911597 3.887093 3.334869 2.532712 2.820393 8 H 3.864043 4.887620 4.121557 3.320491 3.315371 9 C 2.629383 3.379292 3.377042 1.660737 2.241423 10 H 3.565236 4.274903 4.234248 2.279649 2.528153 11 H 2.900386 3.374845 3.857020 2.242404 3.111458 12 C 2.532828 3.453992 2.820390 2.911855 3.335248 13 H 3.320734 4.227337 3.315539 3.864352 4.122007 14 C 1.661053 2.239303 2.241582 2.629760 3.377464 15 H 2.242586 2.484705 3.111523 2.900690 3.857358 16 H 2.279893 2.586945 2.528269 3.565514 4.234558 6 7 8 9 10 6 H 0.000000 7 C 3.453973 0.000000 8 H 4.227192 1.082779 0.000000 9 C 2.239142 1.492389 2.226690 0.000000 10 H 2.586820 2.174962 2.452279 1.096091 0.000000 11 H 2.484645 2.165413 3.000347 1.103772 1.776373 12 C 3.887366 1.342082 2.140544 2.419836 3.360179 13 H 4.887935 2.140549 2.540478 3.438960 4.293251 14 C 3.379675 2.419756 3.438885 2.703436 3.796842 15 H 3.375188 2.764721 3.820344 2.677682 3.730485 16 H 4.275185 3.360132 4.293218 3.796819 4.888048 11 12 13 14 15 11 H 0.000000 12 C 2.764681 0.000000 13 H 3.820296 1.082779 0.000000 14 C 2.677591 1.492359 2.226699 0.000000 15 H 2.201439 2.165436 3.000366 1.103753 0.000000 16 H 3.730421 2.174974 2.452364 1.096073 1.776396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178638 4.4042803 2.6636830 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2066553871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.142748290900E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038665405 -0.007698624 0.018710392 2 1 0.000284016 0.001368833 -0.000378048 3 1 0.000266552 0.001497383 0.000641068 4 6 0.038590124 0.007805341 0.018690157 5 1 0.000272968 -0.001499820 0.000640035 6 1 0.000289764 -0.001370428 -0.000377872 7 6 -0.002792472 -0.001056747 -0.002371935 8 1 0.001781852 0.000987196 0.003466561 9 6 -0.036847784 -0.011281051 -0.017909736 10 1 -0.001890856 -0.000606889 -0.001446930 11 1 0.000631917 0.001087767 -0.000687049 12 6 -0.002807978 0.001055306 -0.002372418 13 1 0.001784273 -0.000979957 0.003467146 14 6 -0.036966219 0.011174004 -0.017934751 15 1 0.000636540 -0.001084374 -0.000688068 16 1 -0.001898102 0.000602060 -0.001448553 ------------------------------------------------------------------- Cartesian Forces: Max 0.038665405 RMS 0.012508304 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814080 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13529 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266091 -0.774235 -0.154747 2 1 0 -2.082320 -1.181890 0.458687 3 1 0 -1.386932 -1.174731 -1.172824 4 6 0 -1.269310 0.769180 -0.154629 5 1 0 -1.391895 1.169342 -1.172643 6 1 0 -2.087254 1.173342 0.458857 7 6 0 1.239346 0.673147 -0.305213 8 1 0 1.919516 1.279749 -0.888560 9 6 0 0.127327 1.347204 0.437782 10 1 0 0.155240 2.441325 0.350032 11 1 0 0.159350 1.107125 1.516966 12 6 0 1.242251 -0.668051 -0.305234 13 1 0 1.925046 -1.271690 -0.888587 14 6 0 0.133067 -1.346823 0.437658 15 1 0 0.164034 -1.106814 1.516873 16 1 0 0.165374 -2.440789 0.349648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099415 0.000000 3 H 1.100673 1.773540 0.000000 4 C 1.543418 2.200866 2.197577 0.000000 5 H 2.197596 2.943844 2.344078 1.100686 0.000000 6 H 2.200880 2.355237 2.943855 1.099429 1.773509 7 C 2.897373 3.880486 3.326371 2.515005 2.814618 8 H 3.860754 4.887681 4.127696 3.311789 3.325408 9 C 2.606378 3.358465 3.353683 1.623471 2.221067 10 H 3.551733 4.259831 4.215833 2.253906 2.515970 11 H 2.892407 3.374111 3.851341 2.224748 3.105516 12 C 2.515095 3.449693 2.814613 2.897629 3.326731 13 H 3.311999 4.228734 3.325566 3.861056 4.128126 14 C 1.623714 2.221618 2.221186 2.606709 3.354053 15 H 2.224900 2.484250 3.105572 2.892705 3.851662 16 H 2.254087 2.578535 2.516044 3.551973 4.216100 6 7 8 9 10 6 H 0.000000 7 C 3.449676 0.000000 8 H 4.228600 1.082077 0.000000 9 C 2.221495 1.497658 2.230622 0.000000 10 H 2.578450 2.175106 2.448681 1.097989 0.000000 11 H 2.484192 2.162189 2.985722 1.106029 1.772525 12 C 3.880743 1.341201 2.143100 2.419996 3.358450 13 H 4.887979 2.143106 2.551445 3.442332 4.295681 14 C 3.358796 2.419915 3.442257 2.694033 3.789227 15 H 3.374435 2.764879 3.816216 2.681043 3.735089 16 H 4.260071 3.358401 4.295645 3.789209 4.882125 11 12 13 14 15 11 H 0.000000 12 C 2.764839 0.000000 13 H 3.816166 1.082076 0.000000 14 C 2.680943 1.497635 2.230640 0.000000 15 H 2.213944 2.162207 2.985729 1.106014 0.000000 16 H 3.735018 2.175117 2.448767 1.097976 1.772542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456932 4.4639892 2.6832783 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5269933385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.825317656066E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-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 0.028987782 -0.004335022 0.014641776 2 1 0.000381897 0.001127542 -0.000143477 3 1 0.000324880 0.001293762 0.000545497 4 6 0.028930810 0.004405540 0.014623010 5 1 0.000330136 -0.001296170 0.000544359 6 1 0.000386228 -0.001129054 -0.000143386 7 6 -0.002814552 -0.000633944 -0.001530975 8 1 0.001534131 0.000787858 0.003164885 9 6 -0.027083532 -0.007458536 -0.014580150 10 1 -0.001629860 -0.000381613 -0.001418768 11 1 0.000381018 0.001042834 -0.000655135 12 6 -0.002831271 0.000632774 -0.001531808 13 1 0.001535335 -0.000781891 0.003165592 14 6 -0.027182141 0.007388492 -0.014604894 15 1 0.000384481 -0.001040210 -0.000656509 16 1 -0.001635342 0.000377640 -0.001420015 ------------------------------------------------------------------- Cartesian Forces: Max 0.028987782 RMS 0.009375961 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002627174 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 = 3.39652 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249548 -0.776166 -0.146082 2 1 0 -2.079401 -1.173937 0.458641 3 1 0 -1.384522 -1.165230 -1.169120 4 6 0 -1.252798 0.771147 -0.145975 5 1 0 -1.389447 1.159819 -1.168948 6 1 0 -2.084306 1.165375 0.458811 7 6 0 1.237471 0.672787 -0.305917 8 1 0 1.931745 1.285629 -0.864448 9 6 0 0.112039 1.343523 0.428878 10 1 0 0.143174 2.439219 0.338316 11 1 0 0.161825 1.115784 1.512318 12 6 0 1.240364 -0.667691 -0.305939 13 1 0 1.937280 -1.277524 -0.864470 14 6 0 0.117720 -1.343179 0.428738 15 1 0 0.166534 -1.115453 1.512214 16 1 0 0.153272 -2.438711 0.337923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101167 0.000000 3 H 1.102813 1.769898 0.000000 4 C 1.547316 2.198223 2.194022 0.000000 5 H 2.194052 2.927712 2.325055 1.102820 0.000000 6 H 2.198248 2.339316 2.927725 1.101175 1.769875 7 C 2.882754 3.872542 3.316364 2.497337 2.807618 8 H 3.858454 4.887670 4.134871 3.304876 3.337493 9 C 2.584101 3.337799 3.329735 1.587719 2.200285 10 H 3.537374 4.243727 4.195030 2.228395 2.501527 11 H 2.884742 3.372855 3.845039 2.206778 3.097994 12 C 2.497395 3.444083 2.807606 2.883001 3.316697 13 H 3.305043 4.230258 3.337632 3.858741 4.135270 14 C 1.587874 2.203833 2.200352 2.584373 3.330038 15 H 2.206887 2.481464 3.098033 2.885022 3.845331 16 H 2.228502 2.568863 2.501548 3.537567 4.195243 6 7 8 9 10 6 H 0.000000 7 C 3.444075 0.000000 8 H 4.230146 1.081457 0.000000 9 C 2.203761 1.502135 2.233243 0.000000 10 H 2.568826 2.175501 2.444667 1.099873 0.000000 11 H 2.481419 2.158527 2.968246 1.108236 1.769212 12 C 3.872776 1.340481 2.146019 2.420342 3.357347 13 H 4.887942 2.146026 2.563159 3.445888 4.298801 14 C 3.338062 2.420264 3.445816 2.686708 3.783564 15 H 3.373146 2.765919 3.811783 2.687592 3.743565 16 H 4.243914 3.357296 4.298764 3.783552 4.877941 11 12 13 14 15 11 H 0.000000 12 C 2.765879 0.000000 13 H 3.811729 1.081455 0.000000 14 C 2.687487 1.502120 2.233270 0.000000 15 H 2.231242 2.158537 2.968238 1.108225 0.000000 16 H 3.743489 2.175509 2.444747 1.099865 1.769222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737271 4.5253533 2.7019623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8580107035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.399860549828E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 0.017372308 -0.001106416 0.009679505 2 1 0.000351016 0.000800146 0.000069407 3 1 0.000230034 0.000991411 0.000393126 4 6 0.017344088 0.001138465 0.009667256 5 1 0.000234093 -0.000994085 0.000392230 6 1 0.000353998 -0.000801823 0.000069442 7 6 -0.002295994 -0.000273916 -0.000578376 8 1 0.001213755 0.000490143 0.002649814 9 6 -0.015826893 -0.002851237 -0.010315474 10 1 -0.001219436 -0.000112446 -0.001343165 11 1 0.000226656 0.001030338 -0.000537296 12 6 -0.002313513 0.000275096 -0.000579913 13 1 0.001213360 -0.000485668 0.002650415 14 6 -0.015890281 0.002818478 -0.010334472 15 1 0.000229363 -0.001028091 -0.000538649 16 1 -0.001222554 0.000109605 -0.001343849 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372308 RMS 0.005713322 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 = 0.005019090 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65745 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235179 -0.776142 -0.137023 2 1 0 -2.075552 -1.165379 0.461568 3 1 0 -1.383175 -1.153774 -1.164889 4 6 0 -1.238446 0.771140 -0.136925 5 1 0 -1.388049 1.148320 -1.164726 6 1 0 -2.080421 1.156789 0.461739 7 6 0 1.235239 0.672518 -0.305733 8 1 0 1.949119 1.291248 -0.831546 9 6 0 0.098991 1.343084 0.418466 10 1 0 0.129015 2.439747 0.318333 11 1 0 0.164760 1.131915 1.506353 12 6 0 1.238109 -0.667417 -0.305758 13 1 0 1.954639 -1.283079 -0.831563 14 6 0 0.104620 -1.342761 0.418308 15 1 0 0.169509 -1.131550 1.506234 16 1 0 0.139088 -2.439269 0.317937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102743 0.000000 3 H 1.104997 1.767734 0.000000 4 C 1.547285 2.192954 2.186996 0.000000 5 H 2.187029 2.910445 2.302099 1.104998 0.000000 6 H 2.192983 2.322173 2.910459 1.102745 1.767721 7 C 2.868806 3.863671 3.305992 2.481398 2.801053 8 H 3.859562 4.889288 4.146497 3.303570 3.356803 9 C 2.565092 3.320073 3.307284 1.557022 2.180761 10 H 3.522828 4.228187 4.171338 2.204871 2.483693 11 H 2.881179 3.374630 3.841355 2.190778 3.089684 12 C 2.481420 3.437601 2.801032 2.869020 3.306272 13 H 3.303681 4.234204 3.356908 3.859809 4.146838 14 C 1.557084 2.187803 2.180771 2.565284 3.307497 15 H 2.190835 2.476443 3.089696 2.881412 3.841591 16 H 2.204901 2.558917 2.483658 3.522956 4.171478 6 7 8 9 10 6 H 0.000000 7 C 3.437606 0.000000 8 H 4.234130 1.081171 0.000000 9 C 2.187788 1.505052 2.233425 0.000000 10 H 2.558936 2.176301 2.440091 1.101634 0.000000 11 H 2.476423 2.154211 2.945351 1.110143 1.767227 12 C 3.863861 1.339938 2.149036 2.421612 3.357685 13 H 4.889509 2.149045 2.574333 3.450034 4.302859 14 C 3.320247 2.421546 3.449973 2.685851 3.783907 15 H 3.374856 2.770138 3.808172 2.704076 3.763895 16 H 4.228301 3.357637 4.302822 3.783901 4.879026 11 12 13 14 15 11 H 0.000000 12 C 2.770094 0.000000 13 H 3.808112 1.081169 0.000000 14 C 2.703975 1.505044 2.233452 0.000000 15 H 2.263470 2.154214 2.945326 1.110137 0.000000 16 H 3.763820 2.176304 2.440153 1.101631 1.767231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972897 4.5842461 2.7155976 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1565002206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.165349836084E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-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 0.005248944 0.000924278 0.004419742 2 1 0.000192905 0.000367230 0.000235094 3 1 -0.000046979 0.000538652 0.000228551 4 6 0.005253791 -0.000926074 0.004418464 5 1 -0.000044217 -0.000541476 0.000228328 6 1 0.000194756 -0.000368751 0.000235196 7 6 -0.000892449 0.000049422 0.000587521 8 1 0.000732222 0.000038602 0.001784936 9 6 -0.004757993 0.001783885 -0.005688481 10 1 -0.000622913 0.000131501 -0.001187140 11 1 0.000156962 0.001037099 -0.000374339 12 6 -0.000907959 -0.000043171 0.000584841 13 1 0.000729981 -0.000036009 0.001784939 14 6 -0.004773546 -0.001787231 -0.005695563 15 1 0.000159653 -0.001034997 -0.000375126 16 1 -0.000623157 -0.000132959 -0.001186963 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695563 RMS 0.002186771 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 = 0.000006303 at pt 33 Maximum DWI gradient std dev = 0.014497193 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91537 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230429 -0.774412 -0.129062 2 1 0 -2.072133 -1.159810 0.471599 3 1 0 -1.390701 -1.144303 -1.159387 4 6 0 -1.233671 0.769382 -0.128961 5 1 0 -1.395511 1.138760 -1.159224 6 1 0 -2.076957 1.151186 0.471776 7 6 0 1.235019 0.672401 -0.301968 8 1 0 1.971950 1.291572 -0.794973 9 6 0 0.093474 1.351169 0.406102 10 1 0 0.117937 2.446745 0.281520 11 1 0 0.168879 1.165644 1.498749 12 6 0 1.237853 -0.667277 -0.302002 13 1 0 1.977405 -1.283312 -0.795006 14 6 0 0.099098 -1.350842 0.405936 15 1 0 0.173725 -1.165216 1.498616 16 1 0 0.128039 -2.446285 0.281144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103535 0.000000 3 H 1.106380 1.767684 0.000000 4 C 1.543797 2.187572 2.179135 0.000000 5 H 2.179154 2.898418 2.283069 1.106379 0.000000 6 H 2.187588 2.311001 2.898433 1.103535 1.767678 7 C 2.863843 3.859100 3.306053 2.476645 2.805721 8 H 3.868715 4.895721 4.168178 3.315458 3.390549 9 C 2.560706 3.316498 3.298623 1.544695 2.170816 10 H 3.516038 4.223716 4.153051 2.192917 2.465176 11 H 2.893380 3.388938 3.851471 2.184859 3.084292 12 C 2.476651 3.434683 2.805701 2.863977 3.306237 13 H 3.315518 4.244796 3.390610 3.868873 4.168411 14 C 1.544712 2.180607 2.170805 2.560809 3.298743 15 H 2.184883 2.469549 3.084290 2.893517 3.851613 16 H 2.192912 2.555787 2.465128 3.516100 4.153121 6 7 8 9 10 6 H 0.000000 7 C 3.434691 0.000000 8 H 4.244763 1.081431 0.000000 9 C 2.180614 1.505063 2.230427 0.000000 10 H 2.555823 2.176380 2.435287 1.102908 0.000000 11 H 2.469547 2.150006 2.920289 1.110848 1.767898 12 C 3.859210 1.339681 2.149188 2.425931 3.360334 13 H 4.895852 2.149194 2.574890 3.454323 4.304632 14 C 3.316579 2.425893 3.454289 2.702017 3.799671 15 H 3.389054 2.783035 3.811820 2.744489 3.811915 16 H 4.223760 3.360302 4.304604 3.799667 4.893041 11 12 13 14 15 11 H 0.000000 12 C 2.782986 0.000000 13 H 3.811754 1.081429 0.000000 14 C 2.744414 1.505058 2.230440 0.000000 15 H 2.330865 2.150008 2.920259 1.110845 0.000000 16 H 3.811858 2.176376 2.435315 1.102908 1.767898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962889 4.6135212 2.7083504 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164325136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 0.000306 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) = 0.586754939150E-03 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135671 0.000300410 0.001842414 2 1 0.000075443 0.000069969 0.000304377 3 1 -0.000302804 0.000148385 0.000178001 4 6 -0.000126505 -0.000311471 0.001844855 5 1 -0.000301459 -0.000150677 0.000178135 6 1 0.000076446 -0.000070504 0.000304579 7 6 0.000626757 0.000151448 0.001533216 8 1 0.000260948 -0.000239487 0.000835772 9 6 -0.000442064 0.003137556 -0.003415779 10 1 -0.000155000 0.000054593 -0.000940431 11 1 0.000067097 0.000933120 -0.000337086 12 6 0.000617762 -0.000142329 0.001529924 13 1 0.000258698 0.000240289 0.000834867 14 6 -0.000435429 -0.003134504 -0.003416098 15 1 0.000070185 -0.000931584 -0.000337046 16 1 -0.000154404 -0.000055215 -0.000939700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416098 RMS 0.001135232 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029669579 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 = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16573 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232252 -0.773929 -0.122927 2 1 0 -2.069129 -1.157665 0.486185 3 1 0 -1.406491 -1.140416 -1.152649 4 6 0 -1.235472 0.768862 -0.122820 5 1 0 -1.411261 1.134775 -1.152482 6 1 0 -2.073920 1.149029 0.486370 7 6 0 1.237848 0.672298 -0.295354 8 1 0 1.989549 1.287665 -0.770860 9 6 0 0.092241 1.361971 0.393660 10 1 0 0.113540 2.454713 0.240827 11 1 0 0.170959 1.204041 1.490386 12 6 0 1.240653 -0.667146 -0.295401 13 1 0 1.994934 -1.279330 -0.770929 14 6 0 0.097892 -1.361636 0.393494 15 1 0 0.175939 -1.203560 1.490245 16 1 0 0.123689 -2.454257 0.240483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103918 0.000000 3 H 1.106797 1.767814 0.000000 4 C 1.542794 2.185722 2.176037 0.000000 5 H 2.176046 2.893666 2.275195 1.106796 0.000000 6 H 2.185729 2.306699 2.893683 1.103918 1.767811 7 C 2.867525 3.859491 3.318647 2.481210 2.822469 8 H 3.879432 4.902313 4.192187 3.330146 3.425568 9 C 2.565777 3.320941 3.301395 1.543162 2.168568 10 H 3.516760 4.227709 4.144541 2.189558 2.451237 11 H 2.912756 3.406475 3.869168 2.184001 3.081066 12 C 2.481212 3.436007 2.822452 2.867595 3.318758 13 H 3.330175 4.255790 3.425595 3.879517 4.192332 14 C 1.543170 2.178572 2.168563 2.565825 3.301462 15 H 2.184012 2.459791 3.081065 2.912818 3.869240 16 H 2.189554 2.559291 2.451214 3.516788 4.144583 6 7 8 9 10 6 H 0.000000 7 C 3.436011 0.000000 8 H 4.255776 1.081590 0.000000 9 C 2.178575 1.504262 2.227422 0.000000 10 H 2.559313 2.174526 2.430005 1.103584 0.000000 11 H 2.459788 2.147061 2.903015 1.110832 1.768863 12 C 3.859541 1.339447 2.146670 2.431249 3.362132 13 H 4.902377 2.146672 2.567000 3.457308 4.301903 14 C 3.320968 2.431234 3.457294 2.723613 3.819434 15 H 3.406509 2.799082 3.822039 2.791318 3.866252 16 H 4.227719 3.362115 4.301886 3.819430 4.908981 11 12 13 14 15 11 H 0.000000 12 C 2.799040 0.000000 13 H 3.821984 1.081589 0.000000 14 C 2.791274 1.504259 2.227425 0.000000 15 H 2.407607 2.147065 2.902997 1.110829 0.000000 16 H 3.866217 2.174522 2.430013 1.103584 1.768863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809314 4.6164973 2.6886885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093306009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000104 0.000000 -0.000152 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) = -0.138906167081E-03 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517883 -0.000005601 0.001321368 2 1 0.000087005 0.000042600 0.000275650 3 1 -0.000315907 0.000063871 0.000180665 4 6 -0.000514206 -0.000001494 0.001322456 5 1 -0.000315289 -0.000065623 0.000180715 6 1 0.000087564 -0.000042599 0.000275742 7 6 0.000773669 0.000066567 0.001578964 8 1 0.000217903 -0.000129058 0.000457319 9 6 -0.000196071 0.002407481 -0.002749440 10 1 -0.000065629 -0.000062148 -0.000736818 11 1 0.000012308 0.000741889 -0.000326874 12 6 0.000769114 -0.000060418 0.001576161 13 1 0.000216809 0.000129758 0.000456491 14 6 -0.000188892 -0.002405864 -0.002749500 15 1 0.000015155 -0.000740989 -0.000326619 16 1 -0.000065651 0.000061627 -0.000736280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749500 RMS 0.000917248 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 = 0.025176836 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 = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42635 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235014 -0.773748 -0.116897 2 1 0 -2.065450 -1.155621 0.502799 3 1 0 -1.425153 -1.137890 -1.144875 4 6 0 -1.238220 0.768653 -0.116787 5 1 0 -1.429899 1.132153 -1.144706 6 1 0 -2.070218 1.146985 0.502987 7 6 0 1.241678 0.672158 -0.287903 8 1 0 2.005811 1.283811 -0.749309 9 6 0 0.091237 1.372239 0.380615 10 1 0 0.110259 2.461215 0.199216 11 1 0 0.171916 1.242594 1.480925 12 6 0 1.244466 -0.666982 -0.287962 13 1 0 2.011145 -1.275408 -0.749411 14 6 0 0.096922 -1.371900 0.380449 15 1 0 0.177046 -1.242075 1.480778 16 1 0 0.120445 -2.460762 0.198899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104299 0.000000 3 H 1.107019 1.767802 0.000000 4 C 1.542404 2.184268 2.174124 0.000000 5 H 2.174127 2.890002 2.270048 1.107018 0.000000 6 H 2.184271 2.302611 2.890020 1.104299 1.767801 7 C 2.872959 3.860452 3.335066 2.487667 2.843067 8 H 3.890558 4.908541 4.218131 3.345028 3.461711 9 C 2.571327 3.325103 3.305648 1.542460 2.167510 10 H 3.517765 4.231711 4.137346 2.187012 2.438158 11 H 2.932256 3.422568 3.887437 2.183069 3.077653 12 C 2.487666 3.437967 2.843048 2.872992 3.335135 13 H 3.345038 4.266264 3.461712 3.890600 4.218221 14 C 1.542463 2.176603 2.167507 2.571345 3.305686 15 H 2.183073 2.448001 3.077653 2.932272 3.887467 16 H 2.187010 2.563959 2.438153 3.517776 4.137376 6 7 8 9 10 6 H 0.000000 7 C 3.437968 0.000000 8 H 4.266261 1.082088 0.000000 9 C 2.176604 1.503510 2.224891 0.000000 10 H 2.563973 2.172123 2.424685 1.104145 0.000000 11 H 2.447993 2.144421 2.887701 1.110856 1.769638 12 C 3.860468 1.339144 2.144314 2.436259 3.362943 13 H 4.908565 2.144314 2.559224 3.460208 4.298326 14 C 3.325101 2.436254 3.460204 2.744145 3.837420 15 H 3.422555 2.815309 3.833767 2.837669 3.919339 16 H 4.231704 3.362935 4.298317 3.837418 4.921988 11 12 13 14 15 11 H 0.000000 12 C 2.815282 0.000000 13 H 3.833732 1.082087 0.000000 14 C 2.837649 1.503509 2.224892 0.000000 15 H 2.484675 2.144425 2.887693 1.110854 0.000000 16 H 3.919323 2.172120 2.424686 1.104145 1.769637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664512 4.6144397 2.6679246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856230900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = -0.716202293006E-03 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-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 -0.000455723 -0.000029254 0.001008304 2 1 0.000090957 0.000038274 0.000213736 3 1 -0.000256005 0.000045715 0.000171313 4 6 -0.000454422 0.000025404 0.001008650 5 1 -0.000255681 -0.000046966 0.000171321 6 1 0.000091266 -0.000038056 0.000213747 7 6 0.000645905 0.000061948 0.001280630 8 1 0.000156448 -0.000088034 0.000344887 9 6 -0.000139167 0.001725882 -0.002147764 10 1 -0.000044975 -0.000124406 -0.000555273 11 1 -0.000001256 0.000566501 -0.000315040 12 6 0.000644059 -0.000058243 0.001278751 13 1 0.000155894 0.000088514 0.000344368 14 6 -0.000132981 -0.001725209 -0.002147848 15 1 0.000001087 -0.000566027 -0.000314800 16 1 -0.000045406 0.000123958 -0.000554982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147848 RMS 0.000705337 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 = 0.033021579 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68763 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237963 -0.773561 -0.110838 2 1 0 -2.061308 -1.153572 0.520022 3 1 0 -1.444563 -1.135704 -1.136525 4 6 0 -1.241163 0.768444 -0.110727 5 1 0 -1.449294 1.129876 -1.136356 6 1 0 -2.066061 1.144945 0.520210 7 6 0 1.245753 0.672007 -0.280271 8 1 0 2.021733 1.280290 -0.727398 9 6 0 0.090236 1.381836 0.367310 10 1 0 0.107140 2.466278 0.157572 11 1 0 0.172608 1.280680 1.470548 12 6 0 1.248532 -0.666811 -0.280340 13 1 0 2.027032 -1.271822 -0.727524 14 6 0 0.095957 -1.381496 0.367145 15 1 0 0.177896 -1.280135 1.470396 16 1 0 0.117351 -2.465832 0.157273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104668 0.000000 3 H 1.107188 1.767722 0.000000 4 C 1.542008 2.182803 2.172422 0.000000 5 H 2.172422 2.886570 2.265586 1.107188 0.000000 6 H 2.182804 2.298522 2.886588 1.104668 1.767721 7 C 2.878753 3.861329 3.352431 2.494554 2.864577 8 H 3.901803 4.914363 4.244953 3.359875 3.498271 9 C 2.576523 3.328777 3.309855 1.541880 2.166713 10 H 3.518224 4.235192 4.129982 2.184616 2.425429 11 H 2.951338 3.437944 3.905251 2.182101 3.073964 12 C 2.494550 3.439848 2.864555 2.878769 3.352478 13 H 3.359875 4.276082 3.498255 3.901824 4.245014 14 C 1.541881 2.174653 2.166712 2.576528 3.309880 15 H 2.182103 2.435829 3.073966 2.951332 3.905260 16 H 2.184615 2.569080 2.425434 3.518228 4.130008 6 7 8 9 10 6 H 0.000000 7 C 3.439848 0.000000 8 H 4.276085 1.082624 0.000000 9 C 2.174652 1.502810 2.222471 0.000000 10 H 2.569091 2.169690 2.419794 1.104667 0.000000 11 H 2.435817 2.141843 2.872321 1.110924 1.770264 12 C 3.861329 1.338821 2.142173 2.440913 3.363152 13 H 4.914368 2.142172 2.552118 3.462910 4.294505 14 C 3.328762 2.440912 3.462909 2.763338 3.853493 15 H 3.437908 2.831256 3.845232 2.882807 3.970406 16 H 4.235177 3.363148 4.294501 3.853492 4.932120 11 12 13 14 15 11 H 0.000000 12 C 2.831244 0.000000 13 H 3.845214 1.082624 0.000000 14 C 2.882802 1.502810 2.222471 0.000000 15 H 2.560820 2.141846 2.872320 1.110923 0.000000 16 H 3.970402 2.169689 2.419794 1.104667 1.770263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536988 4.6108793 2.6477540 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650484742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = -0.115164067589E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330523 -0.000040018 0.000743716 2 1 0.000084641 0.000031242 0.000149546 3 1 -0.000185272 0.000035962 0.000150441 4 6 -0.000330227 0.000037998 0.000743764 5 1 -0.000185075 -0.000036807 0.000150431 6 1 0.000084814 -0.000030948 0.000149532 7 6 0.000468562 0.000069325 0.000958793 8 1 0.000090872 -0.000069750 0.000268570 9 6 -0.000093721 0.001208654 -0.001581702 10 1 -0.000031114 -0.000160933 -0.000394919 11 1 -0.000006335 0.000418005 -0.000293938 12 6 0.000468119 -0.000067099 0.000957853 13 1 0.000090565 0.000070004 0.000268305 14 6 -0.000088983 -0.001208452 -0.001581822 15 1 -0.000004563 -0.000417799 -0.000293773 16 1 -0.000031761 0.000160616 -0.000394796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581822 RMS 0.000516189 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 = 0.045045393 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 = 4.94894 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240868 -0.773370 -0.104739 2 1 0 -2.056776 -1.151571 0.537386 3 1 0 -1.464056 -1.133637 -1.127778 4 6 0 -1.244066 0.768238 -0.104628 5 1 0 -1.468775 1.127723 -1.127610 6 1 0 -2.061518 1.142959 0.537573 7 6 0 1.249790 0.671850 -0.272549 8 1 0 2.037196 1.276982 -0.705008 9 6 0 0.089240 1.391009 0.353865 10 1 0 0.104124 2.470142 0.115830 11 1 0 0.173204 1.318726 1.459350 12 6 0 1.252564 -0.666638 -0.272623 13 1 0 2.042472 -1.268453 -0.705147 14 6 0 0.094999 -1.390670 0.353699 15 1 0 0.178651 -1.318167 1.459193 16 1 0 0.114353 -2.469704 0.115540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105018 0.000000 3 H 1.107346 1.767600 0.000000 4 C 1.541612 2.181363 2.170797 0.000000 5 H 2.170797 2.883251 2.261365 1.107346 0.000000 6 H 2.181363 2.294534 2.883269 1.105018 1.767600 7 C 2.884476 3.861895 3.369891 2.501361 2.886095 8 H 3.912796 4.919554 4.271836 3.374308 3.534502 9 C 2.581481 3.332233 3.313885 1.541351 2.165986 10 H 3.518242 4.238396 4.122254 2.182360 2.412933 11 H 2.970326 3.453287 3.922746 2.181219 3.070006 12 C 2.501356 3.441367 2.886071 2.884485 3.369928 13 H 3.374303 4.285018 3.534478 3.912808 4.271883 14 C 1.541351 2.172796 2.165986 2.581480 3.313905 15 H 2.181220 2.423760 3.070010 2.970311 3.922746 16 H 2.182360 2.574729 2.412942 3.518245 4.122280 6 7 8 9 10 6 H 0.000000 7 C 3.441366 0.000000 8 H 4.285023 1.083150 0.000000 9 C 2.172795 1.502152 2.220078 0.000000 10 H 2.574740 2.167313 2.415404 1.105174 0.000000 11 H 2.423747 2.139383 2.856686 1.111023 1.770756 12 C 3.861890 1.338491 2.140155 2.445347 3.362916 13 H 4.919552 2.140155 2.545440 3.465452 4.290488 14 C 3.332213 2.445346 3.465452 2.781685 3.868144 15 H 3.453242 2.847181 3.856521 2.927351 4.020133 16 H 4.238379 3.362915 4.290487 3.868144 4.939857 11 12 13 14 15 11 H 0.000000 12 C 2.847177 0.000000 13 H 3.856515 1.083150 0.000000 14 C 2.927354 1.502151 2.220078 0.000000 15 H 2.636899 2.139385 2.856689 1.111023 0.000000 16 H 4.020136 2.167312 2.415404 1.105174 1.770756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416691 4.6071087 2.6283748 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489574359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146076954022E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199667 -0.000050992 0.000507245 2 1 0.000074876 0.000024491 0.000090628 3 1 -0.000118022 0.000028476 0.000126580 4 6 -0.000199749 0.000049982 0.000507221 5 1 -0.000117884 -0.000028997 0.000126565 6 1 0.000074983 -0.000024195 0.000090613 7 6 0.000290112 0.000077965 0.000666038 8 1 0.000031744 -0.000056896 0.000196991 9 6 -0.000051478 0.000807720 -0.001061547 10 1 -0.000019376 -0.000187025 -0.000252989 11 1 -0.000010103 0.000290349 -0.000272704 12 6 0.000290247 -0.000076705 0.000665696 13 1 0.000031540 0.000056954 0.000196893 14 6 -0.000048195 -0.000807677 -0.001061665 15 1 -0.000008874 -0.000290293 -0.000272620 16 1 -0.000020152 0.000186845 -0.000252946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061665 RMS 0.000351272 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 = 0.066054710 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 = 5.21027 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243600 -0.773191 -0.098611 2 1 0 -2.051862 -1.149612 0.554700 3 1 0 -1.483335 -1.131619 -1.118720 4 6 0 -1.246797 0.768046 -0.098501 5 1 0 -1.488043 1.125622 -1.118552 6 1 0 -2.056595 1.141018 0.554884 7 6 0 1.253638 0.671693 -0.264740 8 1 0 2.051997 1.273801 -0.682368 9 6 0 0.088263 1.399934 0.340343 10 1 0 0.101222 2.472938 0.073888 11 1 0 0.173721 1.357068 1.447357 12 6 0 1.256409 -0.666466 -0.264817 13 1 0 2.057257 -1.265213 -0.682514 14 6 0 0.094059 -1.399596 0.340177 15 1 0 0.179328 -1.356502 1.447196 16 1 0 0.111463 -2.472507 0.073601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105348 0.000000 3 H 1.107504 1.767450 0.000000 4 C 1.541241 2.179957 2.169223 0.000000 5 H 2.169222 2.879992 2.257246 1.107504 0.000000 6 H 2.179957 2.290634 2.880010 1.105348 1.767450 7 C 2.889894 3.861989 3.387069 2.507806 2.907208 8 H 3.923253 4.923914 4.298258 3.388028 3.569888 9 C 2.586313 3.335606 3.317762 1.540860 2.165263 10 H 3.517906 4.241440 4.114118 2.180259 2.400612 11 H 2.989452 3.468933 3.940069 2.180480 3.065765 12 C 2.507801 3.442339 2.907184 2.889901 3.387102 13 H 3.388021 4.292891 3.569862 3.923262 4.298299 14 C 1.540860 2.171057 2.165262 2.586311 3.317780 15 H 2.180480 2.411962 3.065769 2.989433 3.940067 16 H 2.180259 2.580985 2.400623 3.517908 4.114144 6 7 8 9 10 6 H 0.000000 7 C 3.442338 0.000000 8 H 4.292896 1.083663 0.000000 9 C 2.171056 1.501518 2.217679 0.000000 10 H 2.580997 2.164997 2.411509 1.105669 0.000000 11 H 2.411948 2.137109 2.840878 1.111134 1.771112 12 C 3.861982 1.338162 2.138211 2.449651 3.362296 13 H 4.923909 2.138211 2.539020 3.467878 4.286256 14 C 3.335585 2.449650 3.467878 2.799536 3.881686 15 H 3.468886 2.863292 3.867871 2.971759 4.068990 16 H 4.241424 3.362296 4.286256 3.881686 4.945456 11 12 13 14 15 11 H 0.000000 12 C 2.863292 0.000000 13 H 3.867870 1.083663 0.000000 14 C 2.971766 1.501518 2.217679 0.000000 15 H 2.713576 2.137110 2.840882 1.111134 0.000000 16 H 4.068996 2.164998 2.411510 1.105669 1.771112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296447 4.6038738 2.6098455 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375186926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165871985413E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 -0.000086429 -0.000060795 0.000298174 2 1 0.000063651 0.000018571 0.000039073 3 1 -0.000058706 0.000022161 0.000102821 4 6 -0.000086645 0.000060384 0.000298160 5 1 -0.000058606 -0.000022420 0.000102808 6 1 0.000063723 -0.000018309 0.000039067 7 6 0.000134734 0.000085928 0.000405551 8 1 -0.000016714 -0.000045948 0.000130915 9 6 -0.000014702 0.000482228 -0.000596715 10 1 -0.000009489 -0.000206467 -0.000126782 11 1 -0.000013335 0.000177099 -0.000252951 12 6 0.000135060 -0.000085370 0.000405462 13 1 -0.000016883 0.000045844 0.000130893 14 6 -0.000012722 -0.000482188 -0.000596788 15 1 -0.000012592 -0.000177112 -0.000252925 16 1 -0.000010345 0.000206391 -0.000126761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596788 RMS 0.000211454 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 = 0.109246328 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 = 5.47160 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246119 -0.773029 -0.092458 2 1 0 -2.046568 -1.147688 0.571912 3 1 0 -1.502307 -1.129633 -1.109378 4 6 0 -1.249314 0.767873 -0.092349 5 1 0 -1.507006 1.123556 -1.109211 6 1 0 -2.051293 1.139114 0.572095 7 6 0 1.257248 0.671538 -0.256843 8 1 0 2.066079 1.270718 -0.659579 9 6 0 0.087310 1.408663 0.326768 10 1 0 0.098444 2.474685 0.031736 11 1 0 0.174152 1.395780 1.434541 12 6 0 1.260019 -0.666296 -0.256920 13 1 0 2.071325 -1.262074 -0.659726 14 6 0 0.093142 -1.408328 0.326600 15 1 0 0.179920 -1.395208 1.434375 16 1 0 0.108693 -2.474261 0.031450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767281 0.000000 4 C 1.540906 2.178584 2.167691 0.000000 5 H 2.167690 2.876777 2.253194 1.107666 0.000000 6 H 2.178584 2.286806 2.876795 1.105656 1.767280 7 C 2.894934 3.861556 3.403848 2.513800 2.927789 8 H 3.933089 4.927386 4.324048 3.400947 3.604271 9 C 2.591055 3.338931 3.321498 1.540401 2.164524 10 H 3.517232 4.244343 4.105564 2.178315 2.388468 11 H 3.008759 3.484961 3.957240 2.179888 3.061220 12 C 2.513795 3.442705 2.927765 2.894940 3.403880 13 H 3.400940 4.299659 3.604245 3.933097 4.324087 14 C 1.540401 2.169440 2.164523 2.591053 3.321515 15 H 2.179889 2.400491 3.061225 3.008740 3.957237 16 H 2.178315 2.587865 2.388479 3.517235 4.105590 6 7 8 9 10 6 H 0.000000 7 C 3.442704 0.000000 8 H 4.299663 1.084169 0.000000 9 C 2.169439 1.500902 2.215274 0.000000 10 H 2.587877 2.162739 2.408120 1.106151 0.000000 11 H 2.400478 2.135041 2.824955 1.111246 1.771335 12 C 3.861549 1.337837 2.136327 2.453853 3.361300 13 H 4.927380 2.136327 2.532798 3.470205 4.281792 14 C 3.338911 2.453852 3.470204 2.816997 3.894195 15 H 3.484914 2.879635 3.879357 3.016134 4.117051 16 H 4.244327 3.361300 4.281793 3.894196 4.948956 11 12 13 14 15 11 H 0.000000 12 C 2.879637 0.000000 13 H 3.879357 1.084169 0.000000 14 C 3.016142 1.500902 2.215274 0.000000 15 H 2.790994 2.135043 2.824960 1.111246 0.000000 16 H 4.117058 2.162740 2.408121 1.106151 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174170 4.6014100 2.5921728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307982190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175969808618E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000001689 -0.000068624 0.000115609 2 1 0.000052003 0.000013521 -0.000005060 3 1 -0.000008352 0.000016703 0.000080561 4 6 0.000001411 0.000068614 0.000115620 5 1 -0.000008282 -0.000016748 0.000080557 6 1 0.000052056 -0.000013304 -0.000005061 7 6 0.000010894 0.000093031 0.000175438 8 1 -0.000055087 -0.000036551 0.000072181 9 6 0.000016051 0.000211247 -0.000189844 10 1 -0.000001337 -0.000219752 -0.000015022 11 1 -0.000016038 0.000075148 -0.000233853 12 6 0.000011274 -0.000092995 0.000175411 13 1 -0.000055231 0.000036309 0.000072180 14 6 0.000016920 -0.000211148 -0.000189871 15 1 -0.000015722 -0.000075184 -0.000233848 16 1 -0.000002249 0.000219733 -0.000014997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233853 RMS 0.000105472 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 = 0.228250503 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 = 5.73295 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497823 -0.686485 -0.256278 2 1 0 -1.997624 -1.253689 0.519374 3 1 0 -1.306834 -1.248222 -1.163107 4 6 0 -1.500689 0.680653 -0.256172 5 1 0 -1.312219 1.243341 -1.162951 6 1 0 -2.002999 1.245610 0.519525 7 6 0 1.230423 0.713906 -0.278562 8 1 0 1.811825 1.223983 -1.046593 9 6 0 0.367230 1.415732 0.518558 10 1 0 0.239127 2.484202 0.408661 11 1 0 0.022139 1.036253 1.475696 12 6 0 1.233521 -0.708892 -0.278570 13 1 0 1.817224 -1.216408 -1.046560 14 6 0 0.373370 -1.414498 0.518444 15 1 0 0.026294 -1.036536 1.475439 16 1 0 0.249887 -2.483492 0.408441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083123 0.000000 3 H 1.083681 1.818780 0.000000 4 C 1.367141 2.142451 2.140250 0.000000 5 H 2.140265 3.087905 2.491569 1.083691 0.000000 6 H 2.142443 2.499305 3.087895 1.083143 1.818766 7 C 3.066744 3.863731 3.327167 2.731406 2.743624 8 H 3.902339 4.806559 3.981382 3.448582 3.126270 9 C 2.915151 3.566278 3.567511 2.151666 2.382801 10 H 3.675921 4.357424 4.334909 2.592634 2.533057 11 H 2.877124 3.199661 3.734740 2.333415 2.964095 12 C 2.731526 3.372508 2.743480 3.067122 3.327783 13 H 3.448899 4.123906 3.126393 3.902832 3.982127 14 C 2.152106 2.376441 2.382927 2.915782 3.568250 15 H 2.333305 2.248879 2.963775 2.877306 3.735045 16 H 2.593372 2.564376 2.533581 3.676689 4.335751 6 7 8 9 10 6 H 0.000000 7 C 3.372635 0.000000 8 H 4.123842 1.089990 0.000000 9 C 2.376326 1.368599 2.138532 0.000000 10 H 2.563890 2.142169 2.485819 1.081718 0.000000 11 H 2.249284 2.154363 3.098413 1.085912 1.811685 12 C 3.864206 1.422802 2.158773 2.428971 3.414228 13 H 4.807105 2.158766 2.440397 3.388251 4.278151 14 C 3.566974 2.428963 3.388226 2.830237 3.902555 15 H 3.199998 2.755085 3.828670 2.654332 3.684957 16 H 4.358215 3.414203 4.278101 3.902544 4.967706 11 12 13 14 15 11 H 0.000000 12 C 2.755073 0.000000 13 H 3.828654 1.089997 0.000000 14 C 2.654407 1.368565 2.138502 0.000000 15 H 2.072794 2.154366 3.098430 1.085890 0.000000 16 H 3.685039 2.142131 2.485775 1.081710 1.811674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833744 3.8275485 2.4374151 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258312137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000878 0.000001 -0.002920 Rot= 0.999999 -0.000003 0.001451 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) = 0.111879282329 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-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=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.98D-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=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.60D-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 -0.010457687 0.002365734 -0.004166841 2 1 0.000451956 -0.000020672 0.000061576 3 1 0.000366454 -0.000024931 0.000291697 4 6 -0.010440140 -0.002416545 -0.004156714 5 1 0.000368431 0.000022612 0.000291581 6 1 0.000455997 0.000020051 0.000060363 7 6 -0.000149322 0.002556053 0.000619970 8 1 -0.000233076 -0.000164048 -0.000293420 9 6 0.010076183 0.003836901 0.003828766 10 1 0.000426216 0.000213495 0.000281460 11 1 -0.000501582 -0.000066126 -0.000626036 12 6 -0.000129690 -0.002546063 0.000606673 13 1 -0.000233579 0.000163332 -0.000293658 14 6 0.010075891 -0.003791963 0.003829700 15 1 -0.000495606 0.000063141 -0.000615656 16 1 0.000419552 -0.000210971 0.000280538 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457687 RMS 0.003362796 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 = 0.000024329 at pt 18 Maximum DWI gradient std dev = 0.035016558 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515160 -0.681509 -0.263155 2 1 0 -1.991102 -1.255749 0.521976 3 1 0 -1.300098 -1.250322 -1.159908 4 6 0 -1.517991 0.675583 -0.263043 5 1 0 -1.305449 1.245425 -1.159753 6 1 0 -1.996437 1.247682 0.522142 7 6 0 1.229851 0.718546 -0.277184 8 1 0 1.808055 1.221391 -1.052601 9 6 0 0.384383 1.421856 0.524291 10 1 0 0.248579 2.489001 0.414397 11 1 0 0.011848 1.034223 1.467400 12 6 0 1.232967 -0.713525 -0.277204 13 1 0 1.813425 -1.213824 -1.052589 14 6 0 0.390524 -1.420534 0.524177 15 1 0 0.016111 -1.034569 1.467213 16 1 0 0.259247 -2.488225 0.414150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082914 0.000000 3 H 1.083497 1.818309 0.000000 4 C 1.357095 2.137786 2.135639 0.000000 5 H 2.135636 3.090987 2.495753 1.083505 0.000000 6 H 2.137779 2.503436 3.090988 1.082924 1.818307 7 C 3.081467 3.861480 3.325100 2.748214 2.735740 8 H 3.909989 4.800948 3.972593 3.461775 3.115439 9 C 2.941510 3.579456 3.579741 2.189942 2.392209 10 H 3.690798 4.364733 4.342738 2.620721 2.537603 11 H 2.875815 3.185845 3.720632 2.337405 2.946491 12 C 2.748349 3.365607 2.735642 3.081816 3.325647 13 H 3.462087 4.117698 3.115587 3.910445 3.973256 14 C 2.190361 2.387321 2.392346 2.942083 3.580402 15 H 2.337438 2.229640 2.946306 2.876086 3.720999 16 H 2.621352 2.568013 2.538035 3.691456 4.343453 6 7 8 9 10 6 H 0.000000 7 C 3.365686 0.000000 8 H 4.117604 1.090158 0.000000 9 C 2.387184 1.360817 2.133920 0.000000 10 H 2.567602 2.139086 2.488148 1.081350 0.000000 11 H 2.229863 2.150989 3.100289 1.085586 1.811418 12 C 3.861908 1.432074 2.162375 2.433586 3.421038 13 H 4.801442 2.162376 2.435222 3.387554 4.279218 14 C 3.580079 2.433580 3.387534 2.842397 3.913651 15 H 3.186247 2.754904 3.827516 2.656830 3.684834 16 H 4.365406 3.421022 4.279184 3.913633 4.977237 11 12 13 14 15 11 H 0.000000 12 C 2.754886 0.000000 13 H 3.827498 1.090162 0.000000 14 C 2.656858 1.360802 2.133908 0.000000 15 H 2.068796 2.150999 3.100302 1.085574 0.000000 16 H 3.684858 2.139079 2.488150 1.081344 1.811401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606170 3.7813719 2.4150175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7314466175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000353 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109545858221 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=6.77D-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 -0.016025975 0.003344228 -0.006361547 2 1 0.000433068 -0.000087401 0.000079533 3 1 0.000379530 -0.000084318 0.000286349 4 6 -0.016013637 -0.003419700 -0.006363521 5 1 0.000380583 0.000085096 0.000286608 6 1 0.000433992 0.000088803 0.000079752 7 6 -0.000042912 0.003474052 0.000855424 8 1 -0.000275982 -0.000219290 -0.000430017 9 6 0.015314866 0.005919980 0.005792458 10 1 0.000833803 0.000404979 0.000506438 11 1 -0.000633706 -0.000052126 -0.000723061 12 6 -0.000032758 -0.003472755 0.000851518 13 1 -0.000277899 0.000218314 -0.000430735 14 6 0.015325366 -0.005849117 0.005785788 15 1 -0.000632155 0.000049984 -0.000720801 16 1 0.000833815 -0.000400729 0.000505815 ------------------------------------------------------------------- Cartesian Forces: Max 0.016025975 RMS 0.005111190 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 = 0.000017205 at pt 45 Maximum DWI gradient std dev = 0.020813076 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 -1.532887 -0.677719 -0.270173 2 1 0 -1.987280 -1.257549 0.523329 3 1 0 -1.296083 -1.252105 -1.157649 4 6 0 -1.535706 0.671711 -0.270064 5 1 0 -1.301426 1.247217 -1.157492 6 1 0 -1.992611 1.249494 0.523499 7 6 0 1.229826 0.722330 -0.276216 8 1 0 1.805050 1.218812 -1.058194 9 6 0 0.401340 1.428378 0.530529 10 1 0 0.260861 2.494657 0.421486 11 1 0 0.003996 1.033565 1.460132 12 6 0 1.232953 -0.717307 -0.276240 13 1 0 1.810399 -1.211257 -1.058189 14 6 0 0.407492 -1.426978 0.530408 15 1 0 0.008274 -1.033942 1.459953 16 1 0 0.271540 -2.493825 0.421235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082737 0.000000 3 H 1.083332 1.817545 0.000000 4 C 1.349434 2.134346 2.132204 0.000000 5 H 2.132203 3.093445 2.499327 1.083339 0.000000 6 H 2.134341 2.507048 3.093445 1.082745 1.817545 7 C 3.097218 3.861212 3.324986 2.766002 2.731188 8 H 3.919137 4.797431 3.966402 3.475791 3.108192 9 C 2.969512 3.594406 3.593908 2.228372 2.404504 10 H 3.709434 4.375335 4.353845 2.651231 2.547551 11 H 2.878273 3.176787 3.710426 2.344184 2.932870 12 C 2.766130 3.361706 2.731101 3.097561 3.325513 13 H 3.476089 4.114086 3.108342 3.919583 3.967040 14 C 2.228764 2.400768 2.404638 2.970063 3.594541 15 H 2.344229 2.215739 2.932709 2.878556 3.710797 16 H 2.651837 2.577027 2.547977 3.710074 4.354537 6 7 8 9 10 6 H 0.000000 7 C 3.361777 0.000000 8 H 4.113991 1.090352 0.000000 9 C 2.400635 1.354891 2.130343 0.000000 10 H 2.576621 2.137012 2.490331 1.081007 0.000000 11 H 2.215930 2.148122 3.101625 1.085321 1.810955 12 C 3.861626 1.439641 2.165019 2.438529 3.427608 13 H 4.797908 2.165019 2.430075 3.387793 4.280689 14 C 3.595003 2.438524 3.387777 2.855363 3.925887 15 H 3.177195 2.755170 3.826796 2.661080 3.686899 16 H 4.375988 3.427594 4.280659 3.925872 4.988493 11 12 13 14 15 11 H 0.000000 12 C 2.755155 0.000000 13 H 3.826781 1.090355 0.000000 14 C 2.661103 1.354880 2.130334 0.000000 15 H 2.067511 2.148130 3.101634 1.085314 0.000000 16 H 3.686918 2.137008 2.490334 1.081001 1.810940 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352559 3.7317391 2.3908338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4978914150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000377 0.000001 -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) = 0.106582739117 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-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=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018584703 0.002802888 -0.007352900 2 1 0.000204035 -0.000098779 -0.000002508 3 1 0.000179151 -0.000094461 0.000199966 4 6 -0.018577889 -0.002887481 -0.007356316 5 1 0.000179818 0.000094554 0.000200159 6 1 0.000204408 0.000099335 -0.000002383 7 6 0.000414959 0.003234057 0.000646023 8 1 -0.000228898 -0.000234850 -0.000447946 9 6 0.017279686 0.007040859 0.006930717 10 1 0.001225810 0.000541740 0.000698125 11 1 -0.000505502 0.000054987 -0.000664404 12 6 0.000423860 -0.003231055 0.000642007 13 1 -0.000230740 0.000233943 -0.000448511 14 6 0.017292971 -0.006962492 0.006923840 15 1 -0.000504171 -0.000056953 -0.000663801 16 1 0.001227203 -0.000536294 0.000697932 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584703 RMS 0.005837179 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 = 0.000010757 at pt 45 Maximum DWI gradient std dev = 0.011164037 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550885 -0.675024 -0.277275 2 1 0 -1.986622 -1.259079 0.523289 3 1 0 -1.295116 -1.253606 -1.156498 4 6 0 -1.553698 0.668934 -0.277169 5 1 0 -1.300454 1.248716 -1.156340 6 1 0 -1.991953 1.251024 0.523460 7 6 0 1.230287 0.725327 -0.275598 8 1 0 1.802953 1.216319 -1.063198 9 6 0 0.418031 1.435157 0.537131 10 1 0 0.276356 2.501142 0.429977 11 1 0 -0.001148 1.034434 1.454211 12 6 0 1.233422 -0.720301 -0.275627 13 1 0 1.808282 -1.208772 -1.063199 14 6 0 0.424197 -1.433682 0.537004 15 1 0 0.003144 -1.034831 1.454035 16 1 0 0.287054 -2.500243 0.429725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082538 0.000000 3 H 1.083147 1.816561 0.000000 4 C 1.343961 2.131992 2.129846 0.000000 5 H 2.129846 3.095321 2.502327 1.083152 0.000000 6 H 2.131989 2.510108 3.095321 1.082545 1.816564 7 C 3.113824 3.863235 3.327134 2.784556 2.730255 8 H 3.929768 4.796395 3.963239 3.490641 3.104973 9 C 2.998792 3.611296 3.610083 2.266693 2.419876 10 H 3.731895 4.389651 4.368588 2.684425 2.563455 11 H 2.884784 3.173157 3.704765 2.354077 2.923883 12 C 2.784676 3.361136 2.730175 3.114164 3.327644 13 H 3.490926 4.113486 3.105124 3.930207 3.963857 14 C 2.267060 2.417172 2.420003 2.999324 3.610692 15 H 2.354124 2.208108 2.923735 2.885072 3.705133 16 H 2.685012 2.592074 2.563878 3.732526 4.369264 6 7 8 9 10 6 H 0.000000 7 C 3.361203 0.000000 8 H 4.113393 1.090565 0.000000 9 C 2.417047 1.350610 2.127663 0.000000 10 H 2.591671 2.135729 2.492155 1.080684 0.000000 11 H 2.208283 2.145745 3.102453 1.085047 1.810331 12 C 3.863639 1.445632 2.166825 2.443653 3.433883 13 H 4.796860 2.166825 2.425097 3.388837 4.282503 14 C 3.611871 2.443650 3.388823 2.868846 3.939055 15 H 3.173565 2.756024 3.826677 2.667150 3.691402 16 H 4.390292 3.433870 4.282475 3.939044 5.001396 11 12 13 14 15 11 H 0.000000 12 C 2.756012 0.000000 13 H 3.826665 1.090568 0.000000 14 C 2.667168 1.350603 2.127658 0.000000 15 H 2.069270 2.145751 3.102459 1.085041 0.000000 16 H 3.691419 2.135726 2.492158 1.080679 1.810317 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079058 3.6792321 2.3651795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2276294012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103400291009 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=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019260696 0.002046027 -0.007592142 2 1 -0.000078324 -0.000093779 -0.000105636 3 1 -0.000077477 -0.000087764 0.000088315 4 6 -0.019258167 -0.002132204 -0.007595846 5 1 -0.000077073 0.000086887 0.000088446 6 1 -0.000078234 0.000093197 -0.000105630 7 6 0.000804008 0.002657145 0.000423779 8 1 -0.000154346 -0.000227996 -0.000407736 9 6 0.017510865 0.007325547 0.007301100 10 1 0.001537608 0.000619010 0.000828406 11 1 -0.000294539 0.000180253 -0.000528713 12 6 0.000810230 -0.002652963 0.000420189 13 1 -0.000156054 0.000227342 -0.000408182 14 6 0.017525837 -0.007247040 0.007293775 15 1 -0.000293320 -0.000181295 -0.000528476 16 1 0.001539682 -0.000612367 0.000828349 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260696 RMS 0.005979818 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 = 0.000006170 at pt 34 Maximum DWI gradient std dev = 0.007659626 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 = 1.04469 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568996 -0.673117 -0.284392 2 1 0 -1.988957 -1.260380 0.521964 3 1 0 -1.297024 -1.254862 -1.156409 4 6 0 -1.571807 0.666947 -0.284290 5 1 0 -1.302360 1.249959 -1.156249 6 1 0 -1.994290 1.252313 0.522135 7 6 0 1.231101 0.727689 -0.275200 8 1 0 1.801682 1.213924 -1.067575 9 6 0 0.434448 1.441972 0.543898 10 1 0 0.294849 2.508230 0.439624 11 1 0 -0.003775 1.036743 1.449693 12 6 0 1.234242 -0.722660 -0.275232 13 1 0 1.806993 -1.206382 -1.067581 14 6 0 0.440627 -1.440424 0.543764 15 1 0 0.000530 -1.037150 1.449517 16 1 0 0.305572 -2.507251 0.439372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082338 0.000000 3 H 1.082963 1.815417 0.000000 4 C 1.340067 2.130410 2.128250 0.000000 5 H 2.128251 3.096710 2.504827 1.082967 0.000000 6 H 2.130409 2.512698 3.096710 1.082343 1.815419 7 C 3.130956 3.867385 3.331434 2.803580 2.732661 8 H 3.941544 4.797682 3.962924 3.506158 3.105517 9 C 3.028771 3.629887 3.627941 2.304694 2.438005 10 H 3.757537 4.407377 4.386598 2.720069 2.584789 11 H 2.894925 3.174650 3.703473 2.366890 2.919370 12 C 2.803690 3.363581 2.732584 3.131293 3.331931 13 H 3.506431 4.115678 3.105665 3.941978 3.963527 14 C 2.305035 2.436344 2.438125 3.029287 3.628527 15 H 2.366933 2.206410 2.919228 2.895216 3.703837 16 H 2.720641 2.612733 2.585209 3.758161 4.387263 6 7 8 9 10 6 H 0.000000 7 C 3.363647 0.000000 8 H 4.115586 1.090800 0.000000 9 C 2.436229 1.347509 2.125601 0.000000 10 H 2.612335 2.134916 2.493476 1.080401 0.000000 11 H 2.206578 2.143756 3.102855 1.084765 1.809611 12 C 3.867781 1.450352 2.167983 2.448730 3.439786 13 H 4.798138 2.167983 2.420312 3.390358 4.284459 14 C 3.630444 2.448728 3.390346 2.882403 3.952716 15 H 3.175056 2.757465 3.827171 2.674786 3.698138 16 H 4.408008 3.439776 4.284434 3.952708 5.015492 11 12 13 14 15 11 H 0.000000 12 C 2.757454 0.000000 13 H 3.827161 1.090801 0.000000 14 C 2.674800 1.347503 2.125597 0.000000 15 H 2.073897 2.143761 3.102859 1.084760 0.000000 16 H 3.698154 2.134913 2.493477 1.080397 1.809598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797559 3.6249389 2.3386495 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9306948831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000422 0.000001 -0.000025 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) = 0.100220096028 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018870222 0.001406165 -0.007402634 2 1 -0.000331488 -0.000082698 -0.000196888 3 1 -0.000309207 -0.000075206 -0.000014406 4 6 -0.018870225 -0.001489690 -0.007406087 5 1 -0.000308989 0.000073438 -0.000014331 6 1 -0.000331560 0.000081098 -0.000196954 7 6 0.001061527 0.002060754 0.000277031 8 1 -0.000081773 -0.000211647 -0.000345542 9 6 0.016859357 0.007079716 0.007171503 10 1 0.001749729 0.000642755 0.000896038 11 1 -0.000088550 0.000288838 -0.000378067 12 6 0.001065339 -0.002055783 0.000273809 13 1 -0.000083312 0.000211269 -0.000345901 14 6 0.016874606 -0.007004742 0.007164464 15 1 -0.000087249 -0.000289012 -0.000378047 16 1 0.001752015 -0.000635253 0.000896011 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870225 RMS 0.005805384 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= -0.0001512313 Current lowest Hessian eigenvalue = 0.0000210093 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005493194 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 = 1.30592 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587129 -0.671759 -0.291479 2 1 0 -1.993965 -1.261493 0.519527 3 1 0 -1.301464 -1.255914 -1.157269 4 6 0 -1.589940 0.665509 -0.291380 5 1 0 -1.306799 1.250987 -1.157109 6 1 0 -1.999299 1.253402 0.519698 7 6 0 1.232173 0.729552 -0.274922 8 1 0 1.801126 1.211622 -1.071347 9 6 0 0.450600 1.448670 0.550692 10 1 0 0.315979 2.515686 0.450141 11 1 0 -0.004213 1.040323 1.446505 12 6 0 1.235317 -0.724517 -0.274957 13 1 0 1.806420 -1.204084 -1.071357 14 6 0 0.456795 -1.447050 0.550551 15 1 0 0.000106 -1.040730 1.446328 16 1 0 0.326729 -2.514618 0.449889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082142 0.000000 3 H 1.082789 1.814176 0.000000 4 C 1.337271 2.129353 2.127169 0.000000 5 H 2.127170 3.097718 2.506906 1.082793 0.000000 6 H 2.129352 2.514901 3.097718 1.082147 1.814179 7 C 3.148398 3.873419 3.337653 2.822887 2.737979 8 H 3.954187 4.801030 3.965121 3.522203 3.109357 9 C 3.059054 3.649911 3.647140 2.342270 2.458478 10 H 3.785714 4.428062 4.407364 2.757814 2.610772 11 H 2.908167 3.180684 3.706103 2.382280 2.918890 12 C 2.822988 3.368651 2.737904 3.148733 3.338138 13 H 3.522464 4.120332 3.109504 3.954618 3.965711 14 C 2.342587 2.457970 2.458588 3.059555 3.647707 15 H 2.382316 2.209981 2.918751 2.908458 3.706461 16 H 2.758370 2.638331 2.611188 3.786331 4.408019 6 7 8 9 10 6 H 0.000000 7 C 3.368717 0.000000 8 H 4.120243 1.091051 0.000000 9 C 2.457865 1.345223 2.123940 0.000000 10 H 2.637937 2.134340 2.494228 1.080165 0.000000 11 H 2.210146 2.142088 3.102930 1.084474 1.808856 12 C 3.873808 1.454072 2.168643 2.453613 3.445268 13 H 4.801478 2.168643 2.415712 3.392107 4.286381 14 C 3.650451 2.453612 3.392097 2.895727 3.966509 15 H 3.181086 2.759454 3.828244 2.683695 3.706785 16 H 4.428686 3.445260 4.286359 3.966504 5.030316 11 12 13 14 15 11 H 0.000000 12 C 2.759443 0.000000 13 H 3.828235 1.091053 0.000000 14 C 2.683707 1.345219 2.123937 0.000000 15 H 2.081057 2.142092 3.102933 1.084471 0.000000 16 H 3.706800 2.134337 2.494228 1.080162 1.808845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516736 3.5696845 2.3116816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6156606216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971596918906E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017909194 0.000946149 -0.006982897 2 1 -0.000524728 -0.000070510 -0.000262942 3 1 -0.000484005 -0.000061844 -0.000094902 4 6 -0.017910358 -0.001024799 -0.006985878 5 1 -0.000483910 0.000059415 -0.000094874 6 1 -0.000524883 0.000068139 -0.000263043 7 6 0.001208587 0.001553225 0.000206265 8 1 -0.000022620 -0.000192207 -0.000281245 9 6 0.015783291 0.006539898 0.006754989 10 1 0.001862835 0.000625056 0.000909772 11 1 0.000076996 0.000367029 -0.000242657 12 6 0.001210564 -0.001547829 0.000203375 13 1 -0.000023990 0.000192066 -0.000281542 14 6 0.015797951 -0.006470192 0.006748612 15 1 0.000078404 -0.000366515 -0.000242764 16 1 0.001865060 -0.000617079 0.000909729 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910358 RMS 0.005466836 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119350 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 = 1.56718 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605243 -0.670776 -0.298511 2 1 0 -2.001268 -1.262451 0.516177 3 1 0 -1.308031 -1.256796 -1.158939 4 6 0 -1.608054 0.664446 -0.298414 5 1 0 -1.313366 1.251837 -1.158779 6 1 0 -2.006605 1.254329 0.516347 7 6 0 1.233449 0.731024 -0.274692 8 1 0 1.801166 1.209402 -1.074579 9 6 0 0.466515 1.455154 0.557428 10 1 0 0.339306 2.523294 0.461245 11 1 0 -0.002828 1.044966 1.444503 12 6 0 1.236595 -0.725984 -0.274730 13 1 0 1.806444 -1.201864 -1.074592 14 6 0 0.472724 -1.453464 0.557281 15 1 0 0.001509 -1.045365 1.444324 16 1 0 0.350082 -2.522126 0.460992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081958 0.000000 3 H 1.082632 1.812905 0.000000 4 C 1.335225 2.128641 2.126426 0.000000 5 H 2.126427 3.098441 2.508638 1.082634 0.000000 6 H 2.128641 2.516786 3.098441 1.081961 1.812908 7 C 3.166035 3.881084 3.345510 2.842382 2.745746 8 H 3.967489 4.806149 3.969427 3.538670 3.115958 9 C 3.089399 3.671108 3.667370 2.379395 2.480863 10 H 3.815832 4.451199 4.430326 2.797250 2.640531 11 H 2.923969 3.190568 3.712084 2.399855 2.921880 12 C 2.842473 3.375957 2.745670 3.166367 3.345985 13 H 3.538921 4.127092 3.116101 3.967917 3.970006 14 C 2.379691 2.481695 2.480963 3.089886 3.667920 15 H 2.399883 2.218039 2.921742 2.924257 3.712435 16 H 2.797792 2.668084 2.640942 3.816443 4.430972 6 7 8 9 10 6 H 0.000000 7 C 3.376025 0.000000 8 H 4.127007 1.091315 0.000000 9 C 2.481601 1.343494 2.122530 0.000000 10 H 2.667697 2.133853 2.494414 1.079980 0.000000 11 H 2.218204 2.140694 3.102774 1.084177 1.808123 12 C 3.881467 1.457011 2.168921 2.458225 3.450303 13 H 4.806591 2.168921 2.411273 3.393913 4.288134 14 C 3.671633 2.458225 3.393904 2.908625 3.980155 15 H 3.190964 2.761928 3.829832 2.693587 3.716971 16 H 4.451815 3.450297 4.288115 3.980153 5.045432 11 12 13 14 15 11 H 0.000000 12 C 2.761918 0.000000 13 H 3.829824 1.091316 0.000000 14 C 2.693597 1.343491 2.122527 0.000000 15 H 2.090335 2.140697 3.102776 1.084174 0.000000 16 H 3.716986 2.133851 2.494414 1.079978 1.808112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242373 3.5140431 2.2845711 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2891868698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.942811571139E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-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=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-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 -0.016668393 0.000633455 -0.006450812 2 1 -0.000655154 -0.000058892 -0.000302730 3 1 -0.000598007 -0.000049540 -0.000150985 4 6 -0.016669875 -0.000706195 -0.006453260 5 1 -0.000597986 0.000046698 -0.000150990 6 1 -0.000655337 0.000056008 -0.000302842 7 6 0.001284890 0.001152049 0.000186667 8 1 0.000020759 -0.000172527 -0.000224066 9 6 0.014523373 0.005866305 0.006198392 10 1 0.001889140 0.000578842 0.000882508 11 1 0.000195926 0.000413240 -0.000133369 12 6 0.001285596 -0.001146461 0.000184089 13 1 0.000019547 0.000172569 -0.000224320 14 6 0.014536960 -0.005802573 0.006192828 15 1 0.000197408 -0.000412242 -0.000133549 16 1 0.001891152 -0.000570736 0.000882439 ------------------------------------------------------------------- Cartesian Forces: Max 0.016669875 RMS 0.005051382 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252826 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 = 1.82846 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623330 -0.670049 -0.305475 2 1 0 -2.010515 -1.263281 0.512100 3 1 0 -1.316334 -1.257537 -1.161279 4 6 0 -1.626143 0.663641 -0.305381 5 1 0 -1.321669 1.252539 -1.161119 6 1 0 -2.015855 1.255118 0.512268 7 6 0 1.234905 0.732190 -0.274463 8 1 0 1.801688 1.207252 -1.077355 9 6 0 0.482223 1.461371 0.564063 10 1 0 0.364366 2.530866 0.472682 11 1 0 0.000054 1.050457 1.443523 12 6 0 1.238051 -0.727144 -0.274504 13 1 0 1.806952 -1.199712 -1.077371 14 6 0 0.488446 -1.459613 0.563911 15 1 0 0.004411 -1.050841 1.443341 16 1 0 0.375169 -2.529591 0.472428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081787 0.000000 3 H 1.082492 1.811661 0.000000 4 C 1.333693 2.128155 2.125904 0.000000 5 H 2.125905 3.098955 2.510082 1.082494 0.000000 6 H 2.128155 2.518404 3.098955 1.081790 1.811663 7 C 3.183826 3.890159 3.354739 2.862036 2.755539 8 H 3.981308 4.812774 3.975461 3.555486 3.124809 9 C 3.119680 3.693260 3.688370 2.416094 2.504774 10 H 3.847378 4.476289 4.454949 2.837963 2.673226 11 H 2.941855 3.203641 3.720847 2.419258 2.927789 12 C 2.862119 3.385169 2.755462 3.184155 3.355205 13 H 3.555728 4.135639 3.124948 3.981732 3.976030 14 C 2.416370 2.507197 2.504864 3.120154 3.688904 15 H 2.419277 2.229858 2.927650 2.942139 3.721191 16 H 2.838490 2.701223 2.673630 3.847982 4.455586 6 7 8 9 10 6 H 0.000000 7 C 3.385238 0.000000 8 H 4.135557 1.091587 0.000000 9 C 2.507113 1.342149 2.121278 0.000000 10 H 2.700843 2.133377 2.494086 1.079842 0.000000 11 H 2.230025 2.139539 3.102467 1.083876 1.807448 12 C 3.890537 1.459338 2.168904 2.462534 3.454887 13 H 4.813210 2.168904 2.406969 3.395671 4.289630 14 C 3.693772 2.462534 3.395662 2.920991 3.993449 15 H 3.204032 2.764809 3.831854 2.704191 3.728321 16 H 4.476897 3.454882 4.289613 3.993450 5.060469 11 12 13 14 15 11 H 0.000000 12 C 2.764800 0.000000 13 H 3.831846 1.091588 0.000000 14 C 2.704199 1.342146 2.121276 0.000000 15 H 2.101303 2.139542 3.102468 1.083874 0.000000 16 H 3.728335 2.133375 2.494085 1.079841 1.807439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977992 3.4583765 2.2574978 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9560239983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000445 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) = 0.916157114279E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 -0.015314489 0.000424062 -0.005874783 2 1 -0.000731697 -0.000048262 -0.000320555 3 1 -0.000659802 -0.000038864 -0.000185458 4 6 -0.015315846 -0.000490539 -0.005876719 5 1 -0.000659814 0.000035823 -0.000185480 6 1 -0.000731870 0.000045088 -0.000320661 7 6 0.001322055 0.000846107 0.000195654 8 1 0.000049869 -0.000153667 -0.000177013 9 6 0.013207574 0.005154928 0.005590535 10 1 0.001845466 0.000515477 0.000827094 11 1 0.000274632 0.000431351 -0.000050673 12 6 0.001321946 -0.000840444 0.000193378 13 1 0.000048804 0.000153837 -0.000177237 14 6 0.013219841 -0.005097292 0.005585808 15 1 0.000276142 -0.000430043 -0.000050885 16 1 0.001847187 -0.000507562 0.000826995 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315846 RMS 0.004608330 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727459 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 = 2.08976 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641408 -0.669502 -0.312369 2 1 0 -2.021413 -1.263996 0.507449 3 1 0 -1.326041 -1.258161 -1.164161 4 6 0 -1.644221 0.663016 -0.312277 5 1 0 -1.331377 1.253119 -1.164001 6 1 0 -2.026756 1.255786 0.507616 7 6 0 1.236541 0.733117 -0.274206 8 1 0 1.802595 1.205160 -1.079764 9 6 0 0.497752 1.467293 0.570578 10 1 0 0.390706 2.538247 0.484239 11 1 0 0.004181 1.056591 1.443416 12 6 0 1.239687 -0.728064 -0.274249 13 1 0 1.807844 -1.197617 -1.079783 14 6 0 0.503990 -1.465466 0.570420 15 1 0 0.008559 -1.056957 1.443231 16 1 0 0.401534 -2.536860 0.483983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.082370 1.810485 0.000000 4 C 1.332521 2.127816 2.125527 0.000000 5 H 2.125528 3.099318 2.511286 1.082372 0.000000 6 H 2.127816 2.519788 3.099318 1.081634 1.810487 7 C 3.201779 3.900476 3.365120 2.881867 2.767009 8 H 3.995549 4.820687 3.982893 3.572604 3.135471 9 C 3.149841 3.716197 3.709938 2.452416 2.529892 10 H 3.879913 4.502878 4.480754 2.879559 2.708103 11 H 2.961442 3.219346 3.731893 2.440203 2.936148 12 C 2.881942 3.396034 2.766931 3.202105 3.365578 13 H 3.572838 4.145711 3.135605 3.995970 3.983454 14 C 2.452674 2.534210 2.529973 3.150302 3.710458 15 H 2.440213 2.244847 2.936006 2.961722 3.732230 16 H 2.880071 2.737043 2.708498 3.880509 4.481381 6 7 8 9 10 6 H 0.000000 7 C 3.396106 0.000000 8 H 4.145632 1.091863 0.000000 9 C 2.534135 1.341075 2.120131 0.000000 10 H 2.736672 2.132878 2.493322 1.079748 0.000000 11 H 2.245018 2.138591 3.102064 1.083575 1.806855 12 C 3.900849 1.461185 2.168658 2.466534 3.459026 13 H 4.821118 2.168658 2.402783 3.397319 4.290818 14 C 3.716697 2.466535 3.397312 2.932766 4.006243 15 H 3.219730 2.768013 3.834220 2.715266 3.740480 16 H 4.503478 3.459023 4.290803 4.006245 5.075118 11 12 13 14 15 11 H 0.000000 12 C 2.768003 0.000000 13 H 3.834213 1.091864 0.000000 14 C 2.715273 1.341073 2.120129 0.000000 15 H 2.113553 2.138593 3.102065 1.083573 0.000000 16 H 3.740493 2.132876 2.493320 1.079746 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725628 3.4028929 2.2305615 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6194021225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.891765723809E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=4.67D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013941643 0.000283505 -0.005293881 2 1 -0.000766450 -0.000038736 -0.000322009 3 1 -0.000681476 -0.000029919 -0.000202740 4 6 -0.013942688 -0.000343748 -0.005295365 5 1 -0.000681492 0.000026840 -0.000202772 6 1 -0.000766592 0.000035442 -0.000322097 7 6 0.001340272 0.000617642 0.000217905 8 1 0.000067483 -0.000135897 -0.000140018 9 6 0.011904178 0.004458150 0.004980958 10 1 0.001749182 0.000444037 0.000754373 11 1 0.000322945 0.000426966 0.000009452 12 6 0.001339691 -0.000611959 0.000215912 13 1 0.000066547 0.000136150 -0.000140216 14 6 0.011915026 -0.004406464 0.004977009 15 1 0.000324431 -0.000425473 0.000009239 16 1 0.001750585 -0.000436537 0.000754251 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942688 RMS 0.004165158 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 = 0.002442676 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 = 2.35106 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659504 -0.669084 -0.319194 2 1 0 -2.033736 -1.264609 0.502347 3 1 0 -1.336885 -1.258687 -1.167477 4 6 0 -1.662318 0.662520 -0.319104 5 1 0 -1.342221 1.253596 -1.167318 6 1 0 -2.039081 1.256346 0.502512 7 6 0 1.238374 0.733856 -0.273897 8 1 0 1.803805 1.203124 -1.081886 9 6 0 0.513131 1.472902 0.576965 10 1 0 0.417896 2.545312 0.495742 11 1 0 0.009381 1.063179 1.444062 12 6 0 1.241519 -0.728795 -0.273943 13 1 0 1.809040 -1.195576 -1.081909 14 6 0 0.519383 -1.471009 0.576802 15 1 0 0.013782 -1.063521 1.443873 16 1 0 0.428746 -2.543809 0.495484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081494 0.000000 3 H 1.082265 1.809406 0.000000 4 C 1.331607 2.127571 2.125248 0.000000 5 H 2.125249 3.099570 2.512289 1.082266 0.000000 6 H 2.127572 2.520961 3.099570 1.081495 1.809407 7 C 3.219937 3.911921 3.376488 2.901922 2.779893 8 H 4.010159 4.829723 3.991463 3.590000 3.147591 9 C 3.179866 3.739795 3.731918 2.488421 2.555964 10 H 3.913062 4.530568 4.507323 2.921673 2.744506 11 H 2.982446 3.237244 3.744813 2.462490 2.946590 12 C 2.901991 3.408375 2.779812 3.220259 3.376938 13 H 3.590226 4.157110 3.147721 4.010576 3.992016 14 C 2.488662 2.562530 2.556036 3.180316 3.732425 15 H 2.462493 2.262573 2.946445 2.982720 3.745143 16 H 2.922171 2.774927 2.744892 3.913649 4.507940 6 7 8 9 10 6 H 0.000000 7 C 3.408449 0.000000 8 H 4.157033 1.092141 0.000000 9 C 2.562465 1.340199 2.119058 0.000000 10 H 2.774566 2.132347 2.492213 1.079690 0.000000 11 H 2.262747 2.137817 3.101606 1.083279 1.806354 12 C 3.912289 1.462653 2.168236 2.470235 3.462737 13 H 4.830150 2.168236 2.398707 3.398826 4.291679 14 C 3.740283 2.470236 3.398820 2.943917 4.018421 15 H 3.237621 2.771448 3.836838 2.726595 3.753124 16 H 4.531159 3.462735 4.291666 4.018424 5.089133 11 12 13 14 15 11 H 0.000000 12 C 2.771439 0.000000 13 H 3.836831 1.092142 0.000000 14 C 2.726600 1.340198 2.119056 0.000000 15 H 2.126704 2.137820 3.101607 1.083278 0.000000 16 H 3.753136 2.132346 2.492210 1.079689 1.806348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486452 3.3476970 2.2038108 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2814497242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.869659272994E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012602322 0.000188363 -0.004730016 2 1 -0.000770653 -0.000030390 -0.000312223 3 1 -0.000674479 -0.000022624 -0.000207169 4 6 -0.012603010 -0.000242602 -0.004731117 5 1 -0.000674483 0.000019618 -0.000207202 6 1 -0.000770752 0.000027099 -0.000312293 7 6 0.001350908 0.000449481 0.000244016 8 1 0.000076421 -0.000119188 -0.000111713 9 6 0.010649321 0.003801756 0.004395683 10 1 0.001616154 0.000371259 0.000672689 11 1 0.000349912 0.000405725 0.000052084 12 6 0.001350091 -0.000443776 0.000242280 13 1 0.000075606 0.000119488 -0.000111893 14 6 0.010658706 -0.003755744 0.004392446 15 1 0.000351337 -0.000404143 0.000051870 16 1 0.001617244 -0.000364322 0.000672557 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603010 RMS 0.003736891 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327147 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 = 2.61237 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677652 -0.668761 -0.325954 2 1 0 -2.047317 -1.265127 0.496883 3 1 0 -1.348660 -1.259130 -1.171135 4 6 0 -1.680467 0.662119 -0.325865 5 1 0 -1.353996 1.253987 -1.170977 6 1 0 -2.052663 1.256806 0.497047 7 6 0 1.240437 0.734445 -0.273524 8 1 0 1.805252 1.201146 -1.083799 9 6 0 0.528379 1.478185 0.583223 10 1 0 0.445529 2.551965 0.507044 11 1 0 0.015556 1.070041 1.445375 12 6 0 1.243580 -0.729375 -0.273572 13 1 0 1.810473 -1.193592 -1.083824 14 6 0 0.534644 -1.476226 0.583056 15 1 0 0.019981 -1.070355 1.445183 16 1 0 0.456399 -2.550344 0.506784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.082175 1.808437 0.000000 4 C 1.330883 2.127386 2.125035 0.000000 5 H 2.125036 3.099740 2.513123 1.082176 0.000000 6 H 2.127386 2.521938 3.099740 1.081373 1.808438 7 C 3.238361 3.924428 3.388726 2.922268 2.793999 8 H 4.025110 4.839767 4.000968 3.607666 3.160893 9 C 3.209759 3.763964 3.754190 2.524164 2.582793 10 H 3.946500 4.559010 4.534297 2.963969 2.781869 11 H 3.004662 3.257007 3.759288 2.485998 2.958852 12 C 2.922331 3.422081 2.793916 3.238679 3.389169 13 H 3.607885 4.169688 3.161019 4.025522 4.001513 14 C 2.524391 2.592009 2.582857 3.210198 3.754684 15 H 2.485993 2.282746 2.958705 3.004930 3.759611 16 H 2.964452 2.814334 2.782244 3.947077 4.534903 6 7 8 9 10 6 H 0.000000 7 C 3.422155 0.000000 8 H 4.169614 1.092416 0.000000 9 C 2.591952 1.339474 2.118046 0.000000 10 H 2.813983 2.131794 2.490852 1.079663 0.000000 11 H 2.282923 2.137188 3.101116 1.082993 1.805945 12 C 3.924791 1.463823 2.167684 2.473647 3.466041 13 H 4.840189 2.167684 2.394744 3.400177 4.292218 14 C 3.764441 2.473648 3.400172 2.954417 4.029893 15 H 3.257375 2.775026 3.839617 2.737973 3.765953 16 H 4.559592 3.466040 4.292207 4.029897 5.102321 11 12 13 14 15 11 H 0.000000 12 C 2.775017 0.000000 13 H 3.839611 1.092417 0.000000 14 C 2.737978 1.339473 2.118045 0.000000 15 H 2.140401 2.137190 3.101117 1.082992 0.000000 16 H 3.765964 2.131792 2.490849 1.079662 1.805940 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261187 3.2928288 2.1772651 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9435495423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.849789742020E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=7.11D-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 -0.011325173 0.000123421 -0.004195072 2 1 -0.000753353 -0.000023272 -0.000295250 3 1 -0.000648093 -0.000016825 -0.000202453 4 6 -0.011325532 -0.000171994 -0.004195866 5 1 -0.000648079 0.000013965 -0.000202480 6 1 -0.000753408 0.000020070 -0.000295301 7 6 0.001359304 0.000326949 0.000268409 8 1 0.000079238 -0.000103418 -0.000090437 9 6 0.009461651 0.003196756 0.003847664 10 1 0.001460012 0.000301807 0.000588122 11 1 0.000362381 0.000372577 0.000081766 12 6 0.001358381 -0.000321249 0.000266934 13 1 0.000078529 0.000103734 -0.000090598 14 6 0.009469629 -0.003156012 0.003844992 15 1 0.000363693 -0.000370955 0.000081591 16 1 0.001460820 -0.000295553 0.000587979 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325532 RMS 0.003331539 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 = 0.002320942 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 = 2.87368 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695890 -0.668510 -0.332651 2 1 0 -2.062037 -1.265557 0.491124 3 1 0 -1.361210 -1.259505 -1.175059 4 6 0 -1.698704 0.661789 -0.332564 5 1 0 -1.366546 1.254307 -1.174901 6 1 0 -2.067383 1.257174 0.491287 7 6 0 1.242768 0.734916 -0.273075 8 1 0 1.806886 1.199233 -1.085566 9 6 0 0.543509 1.483124 0.589354 10 1 0 0.473222 2.558129 0.518026 11 1 0 0.022664 1.077008 1.447300 12 6 0 1.245910 -0.729836 -0.273125 13 1 0 1.812094 -1.191672 -1.085595 14 6 0 0.549786 -1.481100 0.589182 15 1 0 0.027114 -1.077290 1.447105 16 1 0 0.484109 -2.556390 0.517763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081265 0.000000 3 H 1.082098 1.807584 0.000000 4 C 1.330302 2.127237 2.124870 0.000000 5 H 2.124871 3.099848 2.513817 1.082099 0.000000 6 H 2.127237 2.522736 3.099848 1.081266 1.807585 7 C 3.257125 3.937972 3.401763 2.942983 2.809196 8 H 4.040394 4.850742 4.011263 3.625606 3.175167 9 C 3.239526 3.788636 3.776655 2.559696 2.610223 10 H 3.979937 4.587901 4.561360 3.006139 2.819699 11 H 3.027951 3.278393 3.775072 2.510664 2.972756 12 C 2.943041 3.437090 2.809112 3.257439 3.402198 13 H 3.625820 4.183346 3.175289 4.040802 4.011800 14 C 2.559910 2.622535 2.610279 3.239954 3.777138 15 H 2.510652 2.305189 2.972607 3.028212 3.775387 16 H 3.006608 2.854789 2.820064 3.980503 4.561956 6 7 8 9 10 6 H 0.000000 7 C 3.437165 0.000000 8 H 4.183275 1.092686 0.000000 9 C 2.622485 1.338866 2.117091 0.000000 10 H 2.854449 2.131232 2.489331 1.079659 0.000000 11 H 2.305367 2.136673 3.100613 1.082720 1.805623 12 C 3.938331 1.464756 2.167040 2.476779 3.468960 13 H 4.851159 2.167040 2.390911 3.401367 4.292457 14 C 3.789103 2.476780 3.401363 2.964231 4.040581 15 H 3.278754 2.778655 3.842469 2.749204 3.778686 16 H 4.588473 3.468959 4.292447 4.040585 5.114530 11 12 13 14 15 11 H 0.000000 12 C 2.778647 0.000000 13 H 3.842463 1.092686 0.000000 14 C 2.749207 1.338865 2.117089 0.000000 15 H 2.154302 2.136675 3.100613 1.082719 0.000000 16 H 3.778697 2.131230 2.489327 1.079658 1.805619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050387 3.2382900 2.1509283 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6066113650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.832063924024E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-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 -0.010125145 0.000078855 -0.003695183 2 1 -0.000721358 -0.000017382 -0.000274041 3 1 -0.000609314 -0.000012318 -0.000191509 4 6 -0.010125230 -0.000122152 -0.003695732 5 1 -0.000609280 0.000009648 -0.000191529 6 1 -0.000721374 0.000014327 -0.000274074 7 6 0.001367029 0.000238271 0.000287788 8 1 0.000077953 -0.000088489 -0.000074512 9 6 0.008350521 0.002646611 0.003342724 10 1 0.001292064 0.000238702 0.000504997 11 1 0.000364881 0.000331618 0.000101968 12 6 0.001366101 -0.000232551 0.000286535 13 1 0.000077343 0.000088804 -0.000074656 14 6 0.008357124 -0.002610766 0.003340549 15 1 0.000366058 -0.000330001 0.000101822 16 1 0.001292625 -0.000233176 0.000504853 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125230 RMS 0.002953193 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 = 0.002372687 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 = 3.13499 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714253 -0.668313 -0.339288 2 1 0 -2.077810 -1.265907 0.485118 3 1 0 -1.374416 -1.259823 -1.179182 4 6 0 -1.717067 0.661514 -0.339202 5 1 0 -1.379751 1.254567 -1.179024 6 1 0 -2.083157 1.257457 0.485280 7 6 0 1.245419 0.735293 -0.272542 8 1 0 1.808669 1.197400 -1.087243 9 6 0 0.558524 1.487699 0.595356 10 1 0 0.500618 2.563747 0.528586 11 1 0 0.030697 1.083910 1.449804 12 6 0 1.248559 -0.730203 -0.272594 13 1 0 1.813864 -1.189833 -1.087274 14 6 0 0.564812 -1.485610 0.595181 15 1 0 0.035171 -1.084157 1.449606 16 1 0 0.511519 -2.561890 0.528319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081174 0.000000 3 H 1.082033 1.806847 0.000000 4 C 1.329830 2.127109 2.124739 0.000000 5 H 2.124739 3.099911 2.514396 1.082033 0.000000 6 H 2.127109 2.523369 3.099911 1.081175 1.806847 7 C 3.276312 3.952556 3.415555 2.964154 2.825398 8 H 4.056020 4.862604 4.022242 3.643838 3.190254 9 C 3.269168 3.813759 3.799226 2.595052 2.638122 10 H 4.013112 4.616972 4.588236 3.047896 2.857564 11 H 3.052210 3.301221 3.791965 2.536462 2.988181 12 C 2.964208 3.453380 2.825313 3.276622 3.415983 13 H 3.644046 4.198015 3.190372 4.056424 4.022771 14 C 2.595254 2.654023 2.638172 3.269585 3.799698 15 H 2.536445 2.329798 2.988030 3.052465 3.792273 16 H 3.048350 2.895870 2.857917 4.013668 4.588821 6 7 8 9 10 6 H 0.000000 7 C 3.453456 0.000000 8 H 4.197945 1.092946 0.000000 9 C 2.653979 1.338352 2.116193 0.000000 10 H 2.895542 2.130675 2.487730 1.079672 0.000000 11 H 2.329979 2.136249 3.100109 1.082464 1.805377 12 C 3.952909 1.465499 2.166340 2.479632 3.471514 13 H 4.863016 2.166340 2.387238 3.402396 4.292432 14 C 3.814215 2.479633 3.402392 2.973315 4.050413 15 H 3.301574 2.782246 3.845309 2.760088 3.791058 16 H 4.617532 3.471514 4.292424 4.050417 5.125649 11 12 13 14 15 11 H 0.000000 12 C 2.782239 0.000000 13 H 3.845304 1.092947 0.000000 14 C 2.760090 1.338351 2.116192 0.000000 15 H 2.168072 2.136251 3.100109 1.082463 0.000000 16 H 3.791067 2.130673 2.487727 1.079671 1.805373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854594 3.1840653 2.1247993 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2712778975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.816359220857E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=6.54D-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 -0.009009232 0.000048264 -0.003233158 2 1 -0.000679658 -0.000012657 -0.000250653 3 1 -0.000563232 -0.000008876 -0.000176571 4 6 -0.009009108 -0.000086694 -0.003233520 5 1 -0.000563181 0.000006421 -0.000176583 6 1 -0.000679643 0.000009786 -0.000250673 7 6 0.001373233 0.000174231 0.000300161 8 1 0.000074227 -0.000074362 -0.000062456 9 6 0.007320301 0.002151583 0.002883077 10 1 0.001121486 0.000183654 0.000426398 11 1 0.000360144 0.000286212 0.000115000 12 6 0.001372348 -0.000168490 0.000299104 13 1 0.000073707 0.000074664 -0.000062584 14 6 0.007325598 -0.002120241 0.002881315 15 1 0.000361165 -0.000284627 0.000114882 16 1 0.001121845 -0.000178867 0.000426259 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009232 RMS 0.002603755 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 = 0.002441068 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 = 3.39630 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732775 -0.668160 -0.345863 2 1 0 -2.094573 -1.266185 0.478903 3 1 0 -1.388184 -1.260096 -1.183445 4 6 0 -1.735589 0.661282 -0.345777 5 1 0 -1.393519 1.254780 -1.183287 6 1 0 -2.099919 1.257664 0.479065 7 6 0 1.248442 0.735596 -0.271922 8 1 0 1.810582 1.195669 -1.088871 9 6 0 0.573419 1.491879 0.601230 10 1 0 0.527384 2.568775 0.538644 11 1 0 0.039663 1.090582 1.452865 12 6 0 1.251581 -0.730493 -0.271977 13 1 0 1.815764 -1.188094 -1.088905 14 6 0 0.579718 -1.489726 0.601051 15 1 0 0.044161 -1.090789 1.452664 16 1 0 0.538296 -2.566805 0.538374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081977 1.806218 0.000000 4 C 1.329445 2.126993 2.124634 0.000000 5 H 2.124635 3.099939 2.514882 1.081978 0.000000 6 H 2.126993 2.523855 3.099939 1.081098 1.806219 7 C 3.296006 3.968201 3.430082 2.985870 2.842551 8 H 4.072014 4.875334 4.033836 3.662388 3.206036 9 C 3.298679 3.839279 3.821821 2.630253 2.666376 10 H 4.045791 4.645982 4.614678 3.088977 2.895082 11 H 3.077357 3.325344 3.809798 2.563382 3.005040 12 C 2.985921 3.470956 2.842466 3.296311 3.430502 13 H 3.662591 4.213652 3.206152 4.072412 4.034357 14 C 2.630445 2.686396 2.666420 3.299086 3.822282 15 H 2.563360 2.356514 3.004887 3.077605 3.810099 16 H 3.089416 2.937201 2.895423 4.046334 4.615251 6 7 8 9 10 6 H 0.000000 7 C 3.471032 0.000000 8 H 4.213583 1.093194 0.000000 9 C 2.686358 1.337914 2.115360 0.000000 10 H 2.936883 2.130139 2.486126 1.079696 0.000000 11 H 2.356695 2.135897 3.099616 1.082228 1.805195 12 C 3.968549 1.466092 2.165617 2.482202 3.473721 13 H 4.875740 2.165617 2.383769 3.403268 4.292192 14 C 3.839725 2.482204 3.403265 2.981612 4.059319 15 H 3.325689 2.785709 3.848055 2.770420 3.802808 16 H 4.646532 3.473721 4.292184 4.059322 5.135592 11 12 13 14 15 11 H 0.000000 12 C 2.785702 0.000000 13 H 3.848051 1.093194 0.000000 14 C 2.770422 1.337914 2.115359 0.000000 15 H 2.181375 2.135898 3.099616 1.082228 0.000000 16 H 3.802815 2.130137 2.486123 1.079695 1.805192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674418 3.1301368 2.0988782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9380694548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.802534187704E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=6.32D-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 -0.007979795 0.000027390 -0.002809904 2 1 -0.000631919 -0.000008979 -0.000226503 3 1 -0.000513501 -0.000006279 -0.000159322 4 6 -0.007979522 -0.000061361 -0.002810126 5 1 -0.000513436 0.000004050 -0.000159328 6 1 -0.000631880 0.000006315 -0.000226511 7 6 0.001375567 0.000127923 0.000304482 8 1 0.000069407 -0.000061083 -0.000053003 9 6 0.006372841 0.001710957 0.002468907 10 1 0.000955601 0.000137331 0.000354513 11 1 0.000349671 0.000239142 0.000122271 12 6 0.001374748 -0.000122173 0.000303593 13 1 0.000068969 0.000061366 -0.000053117 14 6 0.006376924 -0.001683727 0.002467486 15 1 0.000350524 -0.000237610 0.000122179 16 1 0.000955800 -0.000133263 0.000354383 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979795 RMS 0.002283889 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 = 0.002496428 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65761 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751485 -0.668041 -0.352370 2 1 0 -2.112276 -1.266400 0.472512 3 1 0 -1.402438 -1.260332 -1.187793 4 6 0 -1.754297 0.661083 -0.352285 5 1 0 -1.407770 1.254954 -1.187635 6 1 0 -2.117619 1.257805 0.472674 7 6 0 1.251897 0.735839 -0.271216 8 1 0 1.812623 1.194067 -1.090478 9 6 0 0.588180 1.495631 0.606971 10 1 0 0.553222 2.573186 0.548145 11 1 0 0.049566 1.096853 1.456457 12 6 0 1.255034 -0.730722 -0.271272 13 1 0 1.817794 -1.186483 -1.090515 14 6 0 0.594487 -1.493415 0.606789 15 1 0 0.054087 -1.097017 1.456254 16 1 0 0.564142 -2.571105 0.547871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081930 1.805691 0.000000 4 C 1.329127 2.126883 2.124550 0.000000 5 H 2.124551 3.099943 2.515292 1.081930 0.000000 6 H 2.126884 2.524210 3.099943 1.081035 1.805691 7 C 3.316288 3.984941 3.445331 3.008217 2.860618 8 H 4.088412 4.888933 4.046006 3.681293 3.222434 9 C 3.328039 3.865146 3.844355 2.665303 2.694875 10 H 4.077763 4.674721 4.640468 3.129146 2.931920 11 H 3.103303 3.350623 3.828406 2.591402 3.023251 12 C 3.008265 3.489834 2.860533 3.316588 3.445744 13 H 3.681493 4.230235 3.222547 4.088805 4.046519 14 C 2.665486 2.719583 2.694914 3.328434 3.844805 15 H 2.591376 2.385281 3.023097 3.103544 3.828700 16 H 3.129571 2.978447 2.932250 4.078294 4.641029 6 7 8 9 10 6 H 0.000000 7 C 3.489909 0.000000 8 H 4.230167 1.093424 0.000000 9 C 2.719549 1.337541 2.114600 0.000000 10 H 2.978140 2.129635 2.484582 1.079726 0.000000 11 H 2.385461 2.135600 3.099145 1.082015 1.805065 12 C 3.985283 1.466564 2.164905 2.484481 3.475599 13 H 4.889334 2.164905 2.380556 3.403990 4.291791 14 C 3.865581 2.484483 3.403987 2.989052 4.067234 15 H 3.350959 2.788954 3.850631 2.779993 3.813685 16 H 4.675259 3.475600 4.291785 4.067236 5.144303 11 12 13 14 15 11 H 0.000000 12 C 2.788948 0.000000 13 H 3.850627 1.093425 0.000000 14 C 2.779994 1.337540 2.114599 0.000000 15 H 2.193875 2.135601 3.099145 1.082014 0.000000 16 H 3.813691 2.129634 2.484579 1.079726 1.805063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510543 3.0764963 2.0731700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6074819465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.790436001010E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.007036515 0.000013335 -0.002425253 2 1 -0.000580891 -0.000006193 -0.000202569 3 1 -0.000462732 -0.000004330 -0.000141029 4 6 -0.007036147 -0.000043242 -0.002425373 5 1 -0.000462658 0.000002327 -0.000141028 6 1 -0.000580836 0.000003748 -0.000202570 7 6 0.001370965 0.000094267 0.000300486 8 1 0.000064560 -0.000048775 -0.000045122 9 6 0.005508690 0.001324056 0.002099244 10 1 0.000800078 0.000099622 0.000290800 11 1 0.000334281 0.000192762 0.000124590 12 6 0.001370218 -0.000088531 0.000299741 13 1 0.000064197 0.000049039 -0.000045222 14 6 0.005511669 -0.001300556 0.002098102 15 1 0.000334963 -0.000191304 0.000124519 16 1 0.000800157 -0.000096223 0.000290682 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036515 RMS 0.001993516 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 = 0.002520804 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 = 3.91891 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770403 -0.667949 -0.358801 2 1 0 -2.130872 -1.266561 0.465973 3 1 0 -1.417110 -1.260538 -1.192173 4 6 0 -1.773214 0.660912 -0.358716 5 1 0 -1.422440 1.255097 -1.192015 6 1 0 -2.136214 1.257887 0.466135 7 6 0 1.255840 0.736034 -0.270426 8 1 0 1.814817 1.192623 -1.092074 9 6 0 0.602782 1.498917 0.612573 10 1 0 0.577876 2.576961 0.557062 11 1 0 0.060386 1.102561 1.460543 12 6 0 1.258974 -0.730900 -0.270484 13 1 0 1.819976 -1.185030 -1.092115 14 6 0 0.609097 -1.496640 0.612388 15 1 0 0.064927 -1.102678 1.460338 16 1 0 0.588802 -2.574776 0.556784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080984 0.000000 3 H 1.081890 1.805254 0.000000 4 C 1.328864 2.126778 2.124484 0.000000 5 H 2.124484 3.099929 2.515641 1.081890 0.000000 6 H 2.126778 2.524454 3.099929 1.080985 1.805254 7 C 3.337233 4.002810 3.461297 3.031271 2.879572 8 H 4.105267 4.903423 4.058739 3.700607 3.239401 9 C 3.357214 3.891302 3.866738 2.700188 2.723511 10 H 4.108852 4.703008 4.665425 3.168205 2.967804 11 H 3.129938 3.376910 3.847614 2.620467 3.042713 12 C 3.031317 3.510037 2.879487 3.337527 3.461702 13 H 3.700803 4.247763 3.239512 4.105654 4.059244 14 C 2.700362 2.753508 2.723545 3.357599 3.867178 15 H 2.620437 2.416020 3.042559 3.130171 3.847901 16 H 3.168616 3.019321 2.968122 4.109371 4.665974 6 7 8 9 10 6 H 0.000000 7 C 3.510111 0.000000 8 H 4.247696 1.093634 0.000000 9 C 2.753478 1.337222 2.113922 0.000000 10 H 3.019025 2.129174 2.483156 1.079760 0.000000 11 H 2.416201 2.135347 3.098709 1.081825 1.804974 12 C 4.003146 1.466938 2.164235 2.486456 3.477165 13 H 4.903818 2.164235 2.377659 3.404570 4.291291 14 C 3.891727 2.486457 3.404568 2.995563 4.074096 15 H 3.377237 2.791895 3.852963 2.788600 3.823450 16 H 4.703534 3.477165 4.291286 4.074099 5.151749 11 12 13 14 15 11 H 0.000000 12 C 2.791890 0.000000 13 H 3.852960 1.093634 0.000000 14 C 2.788601 1.337221 2.113921 0.000000 15 H 2.205244 2.135348 3.098709 1.081825 0.000000 16 H 3.823455 2.129173 2.483153 1.079760 1.804972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363689 3.0231546 2.0476867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2800415740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779906208965E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.006177563 0.000004067 -0.002078422 2 1 -0.000528700 -0.000004132 -0.000179540 3 1 -0.000412762 -0.000002864 -0.000122621 4 6 -0.006177139 -0.000030292 -0.002078468 5 1 -0.000412684 0.000001081 -0.000122616 6 1 -0.000528637 0.000001910 -0.000179537 7 6 0.001356327 0.000069601 0.000288711 8 1 0.000060464 -0.000037619 -0.000038042 9 6 0.004727617 0.000990477 0.001772321 10 1 0.000659037 0.000069848 0.000236024 11 1 0.000314526 0.000149081 0.000122477 12 6 0.001355652 -0.000063921 0.000288092 13 1 0.000060168 0.000037865 -0.000038129 14 6 0.004729619 -0.000970332 0.001771407 15 1 0.000315045 -0.000147714 0.000122421 16 1 0.000659031 -0.000067054 0.000235922 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177563 RMS 0.001732069 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 = 0.002508111 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 = 4.18021 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789541 -0.667881 -0.365141 2 1 0 -2.150322 -1.266676 0.459313 3 1 0 -1.432134 -1.260720 -1.196534 4 6 0 -1.792350 0.660762 -0.365055 5 1 0 -1.437461 1.255215 -1.196376 6 1 0 -2.155660 1.257921 0.459475 7 6 0 1.260320 0.736191 -0.269560 8 1 0 1.817213 1.191366 -1.093649 9 6 0 0.617196 1.501705 0.618028 10 1 0 0.601155 2.580096 0.565399 11 1 0 0.072064 1.107556 1.465062 12 6 0 1.263451 -0.731038 -0.269620 13 1 0 1.822362 -1.183764 -1.093693 14 6 0 0.623515 -1.499366 0.617840 15 1 0 0.076623 -1.107622 1.464854 16 1 0 0.612083 -2.577811 0.565117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080945 0.000000 3 H 1.081856 1.804898 0.000000 4 C 1.328645 2.126674 2.124431 0.000000 5 H 2.124431 3.099904 2.515941 1.081856 0.000000 6 H 2.126675 2.524602 3.099904 1.080946 1.804898 7 C 3.358899 4.021841 3.477966 3.055094 2.899379 8 H 4.122644 4.918841 4.072048 3.720394 3.256921 9 C 3.386163 3.917688 3.888879 2.734876 2.752169 10 H 4.138922 4.730701 4.689407 3.206003 3.002518 11 H 3.157117 3.404043 3.867226 2.650471 3.063286 12 C 3.055139 3.531586 2.899296 3.359187 3.478363 13 H 3.720587 4.266254 3.257030 4.123025 4.072544 14 C 2.735042 2.788090 2.752199 3.386538 3.889308 15 H 2.650438 2.448610 3.063131 3.157342 3.867505 16 H 3.206401 3.059599 3.002826 4.139429 4.689944 6 7 8 9 10 6 H 0.000000 7 C 3.531659 0.000000 8 H 4.266186 1.093818 0.000000 9 C 2.788064 1.336949 2.113336 0.000000 10 H 3.059313 2.128765 2.481896 1.079793 0.000000 11 H 2.448790 2.135128 3.098317 1.081660 1.804911 12 C 4.022171 1.467232 2.163635 2.488113 3.478434 13 H 4.919229 2.163635 2.375136 3.405020 4.290754 14 C 3.918102 2.488114 3.405018 3.001078 4.079860 15 H 3.404360 2.794454 3.854989 2.796055 3.831895 16 H 4.731215 3.478434 4.290750 4.079862 5.157918 11 12 13 14 15 11 H 0.000000 12 C 2.794450 0.000000 13 H 3.854986 1.093818 0.000000 14 C 2.796055 1.336948 2.113335 0.000000 15 H 2.215182 2.135129 3.098317 1.081660 0.000000 16 H 3.831898 2.128764 2.481893 1.079793 1.804910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234509 2.9701472 2.0224458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9563166487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770785570758E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-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 -0.005400236 -0.000001867 -0.001768230 2 1 -0.000477022 -0.000002635 -0.000157915 3 1 -0.000364849 -0.000001750 -0.000104765 4 6 -0.005399798 -0.000021040 -0.001768230 5 1 -0.000364769 0.000000175 -0.000104756 6 1 -0.000476953 0.000000632 -0.000157906 7 6 0.001329172 0.000051346 0.000270521 8 1 0.000057574 -0.000027807 -0.000031283 9 6 0.004028662 0.000709851 0.001485692 10 1 0.000535094 0.000046987 0.000190273 11 1 0.000290991 0.000109763 0.000116423 12 6 0.001328567 -0.000045775 0.000270007 13 1 0.000057338 0.000028042 -0.000031356 14 6 0.004029838 -0.000692698 0.001484963 15 1 0.000291357 -0.000108500 0.000116380 16 1 0.000535032 -0.000044726 0.000190184 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400236 RMS 0.001498578 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 = 0.002463583 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44150 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808900 -0.667830 -0.371371 2 1 0 -2.170584 -1.266754 0.452556 3 1 0 -1.447446 -1.260883 -1.200823 4 6 0 -1.811707 0.660629 -0.371285 5 1 0 -1.452770 1.255312 -1.200664 6 1 0 -2.175919 1.257914 0.452719 7 6 0 1.265377 0.736317 -0.268627 8 1 0 1.819891 1.190322 -1.095170 9 6 0 0.631385 1.503970 0.623321 10 1 0 0.622936 2.582598 0.573190 11 1 0 0.084493 1.111716 1.469921 12 6 0 1.268507 -0.731143 -0.268689 13 1 0 1.825031 -1.182709 -1.095217 14 6 0 0.637707 -1.501571 0.623130 15 1 0 0.089066 -1.111728 1.469712 16 1 0 0.633864 -2.580220 0.572904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804612 0.000000 4 C 1.328462 2.126574 2.124389 0.000000 5 H 2.124389 3.099873 2.516201 1.081828 0.000000 6 H 2.126574 2.524674 3.099873 1.080917 1.804612 7 C 3.381326 4.042058 3.495312 3.079727 2.919995 8 H 4.140620 4.935238 4.085959 3.740734 3.275005 9 C 3.414837 3.944249 3.910684 2.769325 2.780728 10 H 4.167889 4.757711 4.712319 3.242450 3.035918 11 H 3.184662 3.431840 3.887021 2.681249 3.084772 12 C 3.079770 3.554493 2.919914 3.381608 3.495701 13 H 3.740923 4.285745 3.275114 4.140995 4.086446 14 C 2.769484 2.823249 2.780755 3.415201 3.911102 15 H 2.681213 2.482872 3.084618 3.184879 3.887292 16 H 3.242836 3.099129 3.036216 4.168383 4.712842 6 7 8 9 10 6 H 0.000000 7 C 3.554564 0.000000 8 H 4.285677 1.093974 0.000000 9 C 2.823226 1.336716 2.112849 0.000000 10 H 3.098853 2.128412 2.480838 1.079825 0.000000 11 H 2.483050 2.134938 3.097979 1.081520 1.804866 12 C 4.042381 1.467463 2.163128 2.489445 3.479425 13 H 4.935620 2.163128 2.373036 3.405350 4.290238 14 C 3.944653 2.489446 3.405349 3.005548 4.084500 15 H 3.432147 2.796569 3.856657 2.802207 3.838855 16 H 4.758213 3.479425 4.290235 4.084502 5.162829 11 12 13 14 15 11 H 0.000000 12 C 2.796566 0.000000 13 H 3.856655 1.093974 0.000000 14 C 2.802207 1.336715 2.112848 0.000000 15 H 2.223448 2.134938 3.097979 1.081520 0.000000 16 H 3.838858 2.128411 2.480836 1.079825 1.804865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123447 2.9175359 1.9974674 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6368867331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762918344321E-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=1.31D-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 -0.004701268 -0.000005526 -0.001493197 2 1 -0.000427177 -0.000001552 -0.000138043 3 1 -0.000319785 -0.000000881 -0.000087891 4 6 -0.004700839 -0.000014406 -0.001493167 5 1 -0.000319706 -0.000000498 -0.000087879 6 1 -0.000427109 -0.000000240 -0.000138032 7 6 0.001288148 0.000037699 0.000247984 8 1 0.000056031 -0.000019505 -0.000024641 9 6 0.003409977 0.000481340 0.001236316 10 1 0.000429382 0.000029893 0.000152960 11 1 0.000264448 0.000076070 0.000107073 12 6 0.001287607 -0.000032296 0.000247561 13 1 0.000055846 0.000019734 -0.000024703 14 6 0.003410478 -0.000466828 0.001235736 15 1 0.000264685 -0.000074925 0.000107039 16 1 0.000429283 -0.000028082 0.000152884 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701268 RMS 0.001291711 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 = 0.002400489 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 = 4.70280 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828472 -0.667795 -0.377469 2 1 0 -2.191626 -1.266804 0.445725 3 1 0 -1.462969 -1.261030 -1.204983 4 6 0 -1.831278 0.660511 -0.377383 5 1 0 -1.468289 1.255391 -1.204824 6 1 0 -2.196957 1.257875 0.445888 7 6 0 1.271040 0.736419 -0.267637 8 1 0 1.822956 1.189504 -1.096585 9 6 0 0.645314 1.505706 0.628434 10 1 0 0.643182 2.584492 0.580486 11 1 0 0.097516 1.114967 1.475000 12 6 0 1.274166 -0.731221 -0.267701 13 1 0 1.828088 -1.181879 -1.096635 14 6 0 0.651638 -1.503248 0.628241 15 1 0 0.102098 -1.114923 1.474790 16 1 0 0.654107 -2.582028 0.580197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081805 1.804387 0.000000 4 C 1.328309 2.126476 2.124357 0.000000 5 H 2.124357 3.099838 2.516427 1.081805 0.000000 6 H 2.126476 2.524684 3.099838 1.080898 1.804387 7 C 3.404534 4.063476 3.513293 3.105186 2.941356 8 H 4.159281 4.952680 4.100509 3.761716 3.293684 9 C 3.443191 3.970947 3.932062 2.803485 2.809058 10 H 4.195726 4.784012 4.734112 3.277524 3.067923 11 H 3.212369 3.460117 3.906762 2.712582 3.106916 12 C 3.105228 3.578762 2.941277 3.404810 3.513673 13 H 3.761903 4.306296 3.293792 4.159649 4.100987 14 C 2.803637 2.858910 2.809082 3.443545 3.932468 15 H 2.712543 2.518573 3.106762 3.212577 3.907024 16 H 3.277897 3.137848 3.068210 4.196207 4.734623 6 7 8 9 10 6 H 0.000000 7 C 3.578832 0.000000 8 H 4.306228 1.094099 0.000000 9 C 2.858889 1.336517 2.112466 0.000000 10 H 3.137582 2.128119 2.480005 1.079852 0.000000 11 H 2.518750 2.134770 3.097700 1.081404 1.804830 12 C 4.063793 1.467643 2.162731 2.490453 3.480160 13 H 4.953056 2.162731 2.371388 3.405573 4.289788 14 C 3.971340 2.490454 3.405572 3.008961 4.088027 15 H 3.460414 2.798203 3.857940 2.806973 3.844245 16 H 4.784501 3.480160 4.289785 4.088028 5.166531 11 12 13 14 15 11 H 0.000000 12 C 2.798200 0.000000 13 H 3.857938 1.094099 0.000000 14 C 2.806973 1.336517 2.112465 0.000000 15 H 2.229894 2.134770 3.097700 1.081404 0.000000 16 H 3.844247 2.128119 2.480003 1.079852 1.804829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030570 2.8654060 1.9727680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3222755367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756156027725E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=9.14D-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 -0.004076886 -0.000007684 -0.001251525 2 1 -0.000380181 -0.000000758 -0.000120166 3 1 -0.000278007 -0.000000174 -0.000072230 4 6 -0.004076476 -0.000009595 -0.001251476 5 1 -0.000277933 -0.000001025 -0.000072217 6 1 -0.000380116 -0.000000836 -0.000120155 7 6 0.001233357 0.000027421 0.000223591 8 1 0.000055674 -0.000012804 -0.000018155 9 6 0.002868502 0.000303051 0.001020663 10 1 0.000341672 0.000017475 0.000122976 11 1 0.000235904 0.000048767 0.000095284 12 6 0.001232877 -0.000022243 0.000223247 13 1 0.000055533 0.000013031 -0.000018205 14 6 0.002868489 -0.000290844 0.001020199 15 1 0.000236036 -0.000047747 0.000095257 16 1 0.000341554 -0.000016035 0.000122913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076886 RMS 0.001109781 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 = 0.002334634 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 = 4.96409 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848245 -0.667772 -0.383411 2 1 0 -2.213428 -1.266831 0.438833 3 1 0 -1.478617 -1.261163 -1.208955 4 6 0 -1.851048 0.660404 -0.383325 5 1 0 -1.483933 1.255457 -1.208794 6 1 0 -2.218755 1.257811 0.438997 7 6 0 1.277319 0.736502 -0.266594 8 1 0 1.826530 1.188915 -1.097827 9 6 0 0.658951 1.506932 0.633343 10 1 0 0.661932 2.585823 0.587340 11 1 0 0.110935 1.117297 1.480158 12 6 0 1.280443 -0.731278 -0.266660 13 1 0 1.831655 -1.181274 -1.097880 14 6 0 0.665274 -1.504416 0.633148 15 1 0 0.115523 -1.117195 1.479946 16 1 0 0.672852 -2.583280 0.587047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.081786 1.804213 0.000000 4 C 1.328179 2.126382 2.124333 0.000000 5 H 2.124333 3.099803 2.516626 1.081786 0.000000 6 H 2.126382 2.524648 3.099803 1.080887 1.804213 7 C 3.428524 4.086108 3.531839 3.131468 2.963371 8 H 4.178714 4.971245 4.115730 3.783440 3.312991 9 C 3.471190 3.997769 3.952925 2.837309 2.837017 10 H 4.222467 4.809646 4.754780 3.311268 3.098502 11 H 3.240023 3.488709 3.926205 2.744212 3.129403 12 C 3.131509 3.604396 2.963294 3.428793 3.532210 13 H 3.783625 4.327991 3.313099 4.179075 4.116198 14 C 2.837453 2.895018 2.837038 3.471532 3.953320 15 H 2.744169 2.555448 3.129249 3.240222 3.926457 16 H 3.311629 3.175785 3.098780 4.222935 4.755278 6 7 8 9 10 6 H 0.000000 7 C 3.604463 0.000000 8 H 4.327922 1.094193 0.000000 9 C 2.895000 1.336349 2.112185 0.000000 10 H 3.175528 2.127885 2.479402 1.079875 0.000000 11 H 2.555625 2.134620 3.097484 1.081311 1.804797 12 C 4.086417 1.467783 2.162450 2.491152 3.480665 13 H 4.971614 2.162450 2.370194 3.405704 4.289434 14 C 3.998151 2.491153 3.405704 3.011355 4.090497 15 H 3.488994 2.799351 3.858835 2.810356 3.848072 16 H 4.810123 3.480666 4.289432 4.090498 5.169115 11 12 13 14 15 11 H 0.000000 12 C 2.799348 0.000000 13 H 3.858833 1.094194 0.000000 14 C 2.810355 1.336349 2.112184 0.000000 15 H 2.234497 2.134620 3.097484 1.081311 0.000000 16 H 3.848074 2.127885 2.479400 1.079875 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955420 2.8138588 1.9483546 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0128666916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750360344179E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.003522783 -0.000008915 -0.001041072 2 1 -0.000336747 -0.000000138 -0.000104434 3 1 -0.000239688 0.000000443 -0.000057852 4 6 -0.003522411 -0.000006014 -0.001041016 5 1 -0.000239618 -0.000001478 -0.000057839 6 1 -0.000336686 -0.000001272 -0.000104421 7 6 0.001166367 0.000019642 0.000199779 8 1 0.000056139 -0.000007694 -0.000012011 9 6 0.002399810 0.000171518 0.000834946 10 1 0.000270622 0.000008800 0.000098916 11 1 0.000206514 0.000028056 0.000082067 12 6 0.001165949 -0.000014742 0.000199505 13 1 0.000056034 0.000007924 -0.000012051 14 6 0.002399436 -0.000161305 0.000834575 15 1 0.000206565 -0.000027163 0.000082044 16 1 0.000270497 -0.000007661 0.000098864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522783 RMS 0.000950810 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 = 0.002279526 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 = 5.22538 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868199 -0.667759 -0.389170 2 1 0 -2.235992 -1.266844 0.431886 3 1 0 -1.494283 -1.261284 -1.212667 4 6 0 -1.871000 0.660307 -0.389084 5 1 0 -1.499595 1.255510 -1.212505 6 1 0 -2.241314 1.257728 0.432050 7 6 0 1.284213 0.736570 -0.265497 8 1 0 1.830745 1.188538 -1.098822 9 6 0 0.672270 1.507696 0.638017 10 1 0 0.679292 2.586661 0.593788 11 1 0 0.124527 1.118767 1.485241 12 6 0 1.287334 -0.731317 -0.265564 13 1 0 1.835863 -1.180880 -1.098878 14 6 0 0.678590 -1.505122 0.637820 15 1 0 0.129117 -1.118606 1.485028 16 1 0 0.690205 -2.584043 0.593491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804083 0.000000 4 C 1.328069 2.126292 2.124315 0.000000 5 H 2.124314 3.099769 2.516799 1.081772 0.000000 6 H 2.126292 2.524578 3.099769 1.080882 1.804083 7 C 3.453279 4.109969 3.550857 3.158553 2.985919 8 H 4.199004 4.991023 4.131634 3.806005 3.332953 9 C 3.498815 4.024742 3.973189 2.870754 2.864443 10 H 4.248196 4.834727 4.774346 3.343780 3.127652 11 H 3.267423 3.517491 3.945110 2.775862 3.151874 12 C 3.158593 3.631398 2.985844 3.453542 3.551219 13 H 3.806187 4.350934 3.333060 4.199358 4.132093 14 C 2.870892 2.931548 2.864461 3.499146 3.973573 15 H 2.775815 2.593226 3.151720 3.267612 3.945353 16 H 3.344130 3.213060 3.127921 4.248651 4.774832 6 7 8 9 10 6 H 0.000000 7 C 3.631462 0.000000 8 H 4.350865 1.094259 0.000000 9 C 2.931532 1.336206 2.111998 0.000000 10 H 3.212812 2.127707 2.479016 1.079894 0.000000 11 H 2.593401 2.134486 3.097326 1.081239 1.804762 12 C 4.110271 1.467890 2.162280 2.491574 3.480973 13 H 4.991386 2.162280 2.369423 3.405759 4.289188 14 C 4.025112 2.491575 3.405759 3.012825 4.092020 15 H 3.517765 2.800046 3.859369 2.812455 3.850454 16 H 4.835192 3.480974 4.289187 4.092021 5.170716 11 12 13 14 15 11 H 0.000000 12 C 2.800044 0.000000 13 H 3.859367 1.094259 0.000000 14 C 2.812455 1.336206 2.111998 0.000000 15 H 2.237377 2.134486 3.097326 1.081239 0.000000 16 H 3.850456 2.127706 2.479015 1.079894 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896940 2.7630023 1.9242193 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7088348444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745405218152E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-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 -0.003034122 -0.000009636 -0.000859372 2 1 -0.000297311 0.000000407 -0.000090925 3 1 -0.000204824 0.000001036 -0.000044692 4 6 -0.003033795 -0.000003223 -0.000859315 5 1 -0.000204761 -0.000001922 -0.000044678 6 1 -0.000297255 -0.000001651 -0.000090913 7 6 0.001089929 0.000013746 0.000178428 8 1 0.000056976 -0.000004062 -0.000006440 9 6 0.001998139 0.000081457 0.000675459 10 1 0.000214134 0.000003105 0.000079365 11 1 0.000177435 0.000013575 0.000068438 12 6 0.001089567 -0.000009166 0.000178214 13 1 0.000056900 0.000004295 -0.000006469 14 6 0.001997547 -0.000072949 0.000675158 15 1 0.000177431 -0.000012808 0.000068418 16 1 0.000214010 -0.000002204 0.000079323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034122 RMS 0.000812626 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 = 0.002247735 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 = 5.48668 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888317 -0.667754 -0.394721 2 1 0 -2.259353 -1.266847 0.424871 3 1 0 -1.509835 -1.261392 -1.216035 4 6 0 -1.891115 0.660217 -0.394635 5 1 0 -1.515143 1.255551 -1.215873 6 1 0 -2.264671 1.257633 0.425036 7 6 0 1.291712 0.736627 -0.264333 8 1 0 1.835730 1.188342 -1.099492 9 6 0 0.685251 1.508073 0.642419 10 1 0 0.695411 2.587092 0.599831 11 1 0 0.138062 1.119501 1.490095 12 6 0 1.294831 -0.731342 -0.264401 13 1 0 1.840844 -1.180665 -1.099549 14 6 0 0.691566 -1.505444 0.642220 15 1 0 0.142650 -1.119281 1.489880 16 1 0 0.706315 -2.584406 0.599532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803989 0.000000 4 C 1.327974 2.126209 2.124301 0.000000 5 H 2.124301 3.099739 2.516949 1.081763 0.000000 6 H 2.126208 2.524486 3.099739 1.080884 1.803989 7 C 3.478774 4.135089 3.570222 3.186409 3.008844 8 H 4.220228 5.012119 4.148204 3.829506 3.353567 9 C 3.526065 4.051937 3.992768 2.903791 2.891150 10 H 4.273033 4.859432 4.792840 3.375193 3.155365 11 H 3.294393 3.546400 3.963251 2.807260 3.173935 12 C 3.186449 3.659792 3.008773 3.479030 3.570574 13 H 3.829687 4.375259 3.353675 4.220577 4.148654 14 C 2.903923 2.968516 2.891166 3.526386 3.993140 15 H 2.807209 2.631660 3.173780 3.294573 3.963484 16 H 3.375531 3.249870 3.155625 4.273475 4.793312 6 7 8 9 10 6 H 0.000000 7 C 3.659854 0.000000 8 H 4.375189 1.094300 0.000000 9 C 2.968503 1.336085 2.111891 0.000000 10 H 3.249630 2.127576 2.478816 1.079907 0.000000 11 H 2.631835 2.134366 3.097221 1.081184 1.804725 12 C 4.135384 1.467972 2.162207 2.491765 3.481122 13 H 5.012475 2.162207 2.369013 3.405754 4.289045 14 C 4.052296 2.491765 3.405754 3.013523 4.092758 15 H 3.546662 2.800358 3.859598 2.813467 3.851615 16 H 4.859884 3.481122 4.289043 4.092758 5.171510 11 12 13 14 15 11 H 0.000000 12 C 2.800356 0.000000 13 H 3.859597 1.094301 0.000000 14 C 2.813467 1.336085 2.111891 0.000000 15 H 2.238787 2.134367 3.097221 1.081184 0.000000 16 H 3.851616 2.127575 2.478815 1.079907 1.804724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853517 2.7129422 1.9003387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4101271441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741177609694E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002605666 -0.000010169 -0.000703708 2 1 -0.000262021 0.000000975 -0.000079676 3 1 -0.000173299 0.000001681 -0.000032573 4 6 -0.002605384 -0.000000876 -0.000703654 5 1 -0.000173241 -0.000002431 -0.000032560 6 1 -0.000261970 -0.000002070 -0.000079665 7 6 0.001007467 0.000009243 0.000160480 8 1 0.000057770 -0.000001695 -0.000001616 9 6 0.001656723 0.000025872 0.000538892 10 1 0.000169767 -0.000000252 0.000063148 11 1 0.000149667 0.000004478 0.000055256 12 6 0.001007163 -0.000005009 0.000160319 13 1 0.000057718 0.000001931 -0.000001637 14 6 0.001656028 -0.000018814 0.000538644 15 1 0.000149628 -0.000003831 0.000055236 16 1 0.000169651 0.000000966 0.000063115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605666 RMS 0.000693015 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 = 0.002261322 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74797 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908580 -0.667757 -0.400037 2 1 0 -2.283586 -1.266845 0.417758 3 1 0 -1.525109 -1.261490 -1.218958 4 6 0 -1.911376 0.660134 -0.399950 5 1 0 -1.530412 1.255583 -1.218795 6 1 0 -2.288900 1.257530 0.417924 7 6 0 1.299801 0.736675 -0.263083 8 1 0 1.841611 1.188287 -1.099761 9 6 0 0.697876 1.508159 0.646505 10 1 0 0.710451 2.587222 0.605437 11 1 0 0.151315 1.119677 1.494575 12 6 0 1.302917 -0.731357 -0.263152 13 1 0 1.846721 -1.180585 -1.099820 14 6 0 0.704185 -1.505476 0.646303 15 1 0 0.155898 -1.119400 1.494358 16 1 0 0.721345 -2.584472 0.605134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327894 2.126131 2.124291 0.000000 5 H 2.124291 3.099713 2.517078 1.081758 0.000000 6 H 2.126131 2.524380 3.099713 1.080890 1.803928 7 C 3.504981 4.161526 3.589774 3.215003 3.031955 8 H 4.242458 5.034659 4.165384 3.854036 3.374795 9 C 3.552952 4.079471 4.011554 2.936394 2.916917 10 H 4.297113 4.883985 4.810273 3.405649 3.181595 11 H 3.320789 3.575439 3.980404 2.838150 3.195161 12 C 3.215042 3.689633 3.031887 3.505230 3.590117 13 H 3.854215 4.401127 3.374904 4.242800 4.165825 14 C 2.936519 3.005986 2.916930 3.553262 4.011915 15 H 2.838095 2.670560 3.195005 3.320958 3.980626 16 H 3.405976 3.286467 3.181847 4.297543 4.810733 6 7 8 9 10 6 H 0.000000 7 C 3.689693 0.000000 8 H 4.401055 1.094322 0.000000 9 C 3.005976 1.335983 2.111846 0.000000 10 H 3.286236 2.127483 2.478758 1.079917 0.000000 11 H 2.670736 2.134262 3.097158 1.081143 1.804684 12 C 4.161813 1.468036 2.162207 2.491783 3.481153 13 H 5.035009 2.162207 2.368878 3.405707 4.288984 14 C 4.079818 2.491784 3.405707 3.013642 4.092907 15 H 3.575688 2.800380 3.859599 2.813656 3.851851 16 H 4.884424 3.481154 4.288983 4.092907 5.171705 11 12 13 14 15 11 H 0.000000 12 C 2.800379 0.000000 13 H 3.859598 1.094323 0.000000 14 C 2.813656 1.335983 2.111845 0.000000 15 H 2.239082 2.134262 3.097158 1.081143 0.000000 16 H 3.851852 2.127483 2.478757 1.079917 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823185 2.6637759 1.8766790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1165233753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737577294394E-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=9.70D-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 -0.002231895 -0.000010779 -0.000571229 2 1 -0.000230814 0.000001677 -0.000070728 3 1 -0.000144977 0.000002466 -0.000021229 4 6 -0.002231659 0.000001317 -0.000571180 5 1 -0.000144923 -0.000003097 -0.000021216 6 1 -0.000230767 -0.000002640 -0.000070717 7 6 0.000922551 0.000005785 0.000145916 8 1 0.000058219 -0.000000324 0.000002373 9 6 0.001368272 -0.000003372 0.000422470 10 1 0.000135096 -0.000001861 0.000049465 11 1 0.000123956 -0.000000409 0.000043117 12 6 0.000922303 -0.000001909 0.000145802 13 1 0.000058185 0.000000562 0.000002360 14 6 0.001367561 0.000009207 0.000422261 15 1 0.000123900 0.000000946 0.000043097 16 1 0.000134992 0.000002430 0.000049438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231895 RMS 0.000589845 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 = 0.002393645 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 = 6.00927 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928969 -0.667765 -0.405086 2 1 0 -2.308816 -1.266842 0.410494 3 1 0 -1.539896 -1.261576 -1.221305 4 6 0 -1.931763 0.660056 -0.404999 5 1 0 -1.545194 1.255605 -1.221141 6 1 0 -2.314125 1.257421 0.410661 7 6 0 1.308465 0.736718 -0.261724 8 1 0 1.848505 1.188324 -1.099560 9 6 0 0.710129 1.508057 0.650224 10 1 0 0.724567 2.587156 0.610543 11 1 0 0.164073 1.119493 1.498544 12 6 0 1.311580 -0.731363 -0.261793 13 1 0 1.853612 -1.180595 -1.099620 14 6 0 0.716432 -1.505322 0.650021 15 1 0 0.168649 -1.119160 1.498325 16 1 0 0.735451 -2.584346 0.610238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126060 2.124284 0.000000 5 H 2.124284 3.099692 2.517186 1.081759 0.000000 6 H 2.126060 2.524269 3.099692 1.080901 1.803895 7 C 3.531870 4.189373 3.609312 3.244300 3.055012 8 H 4.265756 5.058797 4.183072 3.879679 3.396543 9 C 3.579487 4.107501 4.029404 2.968534 2.941466 10 H 4.320564 4.908638 4.826613 3.435277 3.206230 11 H 3.346480 3.604667 3.996321 2.868290 3.215091 12 C 3.244339 3.721017 3.054947 3.532113 3.609646 13 H 3.879857 4.428734 3.396654 4.266093 4.183505 14 C 2.968653 3.044071 2.941477 3.579785 4.029754 15 H 2.868228 2.709800 3.214933 3.346637 3.996531 16 H 3.435593 3.323142 3.206474 4.320981 4.827061 6 7 8 9 10 6 H 0.000000 7 C 3.721074 0.000000 8 H 4.428660 1.094332 0.000000 9 C 3.044063 1.335896 2.111841 0.000000 10 H 3.322920 2.127418 2.478794 1.079925 0.000000 11 H 2.709978 2.134172 3.097127 1.081113 1.804642 12 C 4.189653 1.468084 2.162254 2.491690 3.481109 13 H 5.059140 2.162254 2.368925 3.405636 4.288979 14 C 4.107836 2.491691 3.405636 3.013385 4.092676 15 H 3.604902 2.800220 3.859457 2.813316 3.851490 16 H 4.909065 3.481110 4.288979 4.092676 5.171513 11 12 13 14 15 11 H 0.000000 12 C 2.800219 0.000000 13 H 3.859456 1.094332 0.000000 14 C 2.813316 1.335896 2.111841 0.000000 15 H 2.238658 2.134172 3.097126 1.081113 0.000000 16 H 3.851491 2.127418 2.478793 1.079925 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803946 2.6155923 1.8532061 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8277714612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.734515887897E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-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 -0.001907304 -0.000011735 -0.000459089 2 1 -0.000203426 0.000002660 -0.000064181 3 1 -0.000119735 0.000003524 -0.000010284 4 6 -0.001907114 0.000003647 -0.000459047 5 1 -0.000119684 -0.000004048 -0.000010272 6 1 -0.000203381 -0.000003506 -0.000064171 7 6 0.000838426 0.000003136 0.000134003 8 1 0.000058160 0.000000342 0.000005550 9 6 0.001125544 -0.000014653 0.000323929 10 1 0.000107949 -0.000002285 0.000037869 11 1 0.000100764 -0.000002380 0.000032322 12 6 0.000838222 0.000000385 0.000133926 13 1 0.000058140 -0.000000104 0.000005544 14 6 0.001124879 0.000019459 0.000323751 15 1 0.000100701 0.000002818 0.000032302 16 1 0.000107858 0.000002741 0.000037847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907304 RMS 0.000501162 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 = 0.002828284 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 = 6.27056 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949462 -0.667779 -0.409836 2 1 0 -2.335219 -1.266842 0.402996 3 1 0 -1.553929 -1.261650 -1.222911 4 6 0 -1.952253 0.659982 -0.409748 5 1 0 -1.559223 1.255618 -1.222745 6 1 0 -2.340523 1.257310 0.403164 7 6 0 1.317695 0.736756 -0.260231 8 1 0 1.856525 1.188411 -1.098823 9 6 0 0.721988 1.507860 0.653525 10 1 0 0.737885 2.586990 0.615079 11 1 0 0.176133 1.119130 1.501872 12 6 0 1.320807 -0.731363 -0.260301 13 1 0 1.861630 -1.180649 -1.098883 14 6 0 0.728283 -1.505075 0.653320 15 1 0 0.180701 -1.118744 1.501650 16 1 0 0.748759 -2.584123 0.614771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803888 0.000000 4 C 1.327764 2.125998 2.124280 0.000000 5 H 2.124279 3.099679 2.517273 1.081766 0.000000 6 H 2.125998 2.524158 3.099679 1.080917 1.803889 7 C 3.559412 4.218773 3.628581 3.274264 3.077711 8 H 4.290184 5.084726 4.201118 3.906514 3.418656 9 C 3.605660 4.136212 4.046108 3.000168 2.964445 10 H 4.343478 4.933656 4.841760 3.464170 3.229064 11 H 3.371324 3.634182 4.010694 2.897436 3.233207 12 C 3.274303 3.754095 3.077650 3.559648 3.628906 13 H 3.906692 4.458319 3.418770 4.290516 4.201544 14 C 3.000280 3.082930 2.964454 3.605947 4.046446 15 H 2.897368 2.749331 3.233047 3.371469 4.010893 16 H 3.464475 3.360208 3.229300 4.343883 4.842195 6 7 8 9 10 6 H 0.000000 7 C 3.754148 0.000000 8 H 4.458242 1.094334 0.000000 9 C 3.082925 1.335822 2.111858 0.000000 10 H 3.359993 2.127372 2.478878 1.079931 0.000000 11 H 2.749512 2.134099 3.097116 1.081093 1.804600 12 C 4.219046 1.468121 2.162323 2.491542 3.481027 13 H 5.085064 2.162323 2.369065 3.405554 4.289005 14 C 4.136535 2.491543 3.405554 3.012942 4.092254 15 H 3.634402 2.799975 3.859250 2.812714 3.850835 16 H 4.934071 3.481027 4.289005 4.092254 5.171124 11 12 13 14 15 11 H 0.000000 12 C 2.799974 0.000000 13 H 3.859250 1.094334 0.000000 14 C 2.812714 1.335821 2.111858 0.000000 15 H 2.237879 2.134099 3.097116 1.081093 0.000000 16 H 3.850835 2.127372 2.478877 1.079931 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794154 2.5684762 1.8298988 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5437710121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.731915514837E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-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 -0.001626613 -0.000013374 -0.000364574 2 1 -0.000179428 0.000004134 -0.000060268 3 1 -0.000097523 0.000005051 0.000000788 4 6 -0.001626463 0.000006474 -0.000364537 5 1 -0.000097472 -0.000005481 0.000000799 6 1 -0.000179383 -0.000004878 -0.000060258 7 6 0.000757700 0.000001160 0.000123751 8 1 0.000057539 0.000000567 0.000008026 9 6 0.000921811 -0.000015542 0.000241295 10 1 0.000086534 -0.000002037 0.000028146 11 1 0.000080305 -0.000002632 0.000022926 12 6 0.000757542 0.000002019 0.000123708 13 1 0.000057533 -0.000000332 0.000008028 14 6 0.000921218 0.000019485 0.000241137 15 1 0.000080240 0.000002983 0.000022903 16 1 0.000086459 0.000002403 0.000028130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626613 RMS 0.000425227 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 = 0.003977112 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 = 6.53184 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970025 -0.667797 -0.414246 2 1 0 -2.363032 -1.266847 0.395142 3 1 0 -1.566869 -1.261710 -1.223557 4 6 0 -1.972813 0.659913 -0.414158 5 1 0 -1.572158 1.255622 -1.223391 6 1 0 -2.368332 1.257199 0.395310 7 6 0 1.327484 0.736790 -0.258589 8 1 0 1.865780 1.188514 -1.097488 9 6 0 0.733415 1.507641 0.656353 10 1 0 0.750488 2.586796 0.618976 11 1 0 0.187295 1.118729 1.504429 12 6 0 1.330594 -0.731356 -0.258660 13 1 0 1.870885 -1.180713 -1.097547 14 6 0 0.739702 -1.504806 0.656146 15 1 0 0.191852 -1.118294 1.504203 16 1 0 0.761351 -2.583875 0.618666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803909 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124277 3.099674 2.517337 1.081782 0.000000 6 H 2.125944 2.524052 3.099674 1.080937 1.803909 7 C 3.587570 4.249922 3.647252 3.304856 3.099669 8 H 4.315797 5.112689 4.219309 3.934610 3.440897 9 C 3.631432 4.165813 4.061363 3.031222 2.985401 10 H 4.365903 4.959302 4.855519 3.492365 3.249773 11 H 3.395145 3.664104 4.023119 2.925329 3.248909 12 C 3.304895 3.789074 3.099612 3.587800 3.647569 13 H 3.934790 4.490166 3.441016 4.316126 4.219729 14 C 3.031327 3.122773 2.985406 3.631707 4.061689 15 H 2.925252 2.789178 3.248744 3.395276 4.023303 16 H 3.492660 3.397984 3.250002 4.366296 4.855942 6 7 8 9 10 6 H 0.000000 7 C 3.789125 0.000000 8 H 4.490086 1.094334 0.000000 9 C 3.122771 1.335757 2.111883 0.000000 10 H 3.397777 2.127338 2.478975 1.079937 0.000000 11 H 2.789363 2.134043 3.097120 1.081079 1.804559 12 C 4.250187 1.468150 2.162396 2.491381 3.480934 13 H 5.113023 2.162396 2.369233 3.405474 4.289040 14 C 4.166124 2.491382 3.405474 3.012453 4.091785 15 H 3.664308 2.799720 3.859040 2.812058 3.850115 16 H 4.959703 3.480934 4.289040 4.091785 5.170683 11 12 13 14 15 11 H 0.000000 12 C 2.799720 0.000000 13 H 3.859040 1.094334 0.000000 14 C 2.812058 1.335757 2.111883 0.000000 15 H 2.237027 2.134043 3.097120 1.081079 0.000000 16 H 3.850116 2.127337 2.478975 1.079937 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792837 2.5225168 1.8067601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2647565696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.729707442432E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-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 -0.001384916 -0.000016183 -0.000285171 2 1 -0.000158213 0.000006426 -0.000059459 3 1 -0.000078430 0.000007356 0.000012743 4 6 -0.001384813 0.000010307 -0.000285142 5 1 -0.000078376 -0.000007706 0.000012754 6 1 -0.000158164 -0.000007079 -0.000059450 7 6 0.000682210 -0.000000163 0.000114364 8 1 0.000056376 0.000000550 0.000009987 9 6 0.000751159 -0.000011937 0.000172643 10 1 0.000069462 -0.000001527 0.000020169 11 1 0.000062621 -0.000002090 0.000014791 12 6 0.000682102 0.000003023 0.000114355 13 1 0.000056382 -0.000000320 0.000009997 14 6 0.000750641 0.000015157 0.000172499 15 1 0.000062556 0.000002365 0.000014765 16 1 0.000069402 0.000001822 0.000020157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384916 RMS 0.000360509 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 = 0.006560130 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 = 6.79312 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990608 -0.667818 -0.418265 2 1 0 -2.392555 -1.266860 0.386763 3 1 0 -1.578284 -1.261755 -1.222962 4 6 0 -1.993394 0.659847 -0.418176 5 1 0 -1.583569 1.255616 -1.222795 6 1 0 -2.397851 1.257089 0.386932 7 6 0 1.337830 0.736823 -0.256791 8 1 0 1.876377 1.188611 -1.095494 9 6 0 0.744358 1.507441 0.658654 10 1 0 0.762409 2.586618 0.622184 11 1 0 0.197353 1.118372 1.506077 12 6 0 1.340939 -0.731346 -0.256862 13 1 0 1.881484 -1.180768 -1.095551 14 6 0 0.750638 -1.504560 0.658444 15 1 0 0.201898 -1.117893 1.505846 16 1 0 0.773262 -2.583647 0.621872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803961 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099681 2.517377 1.081808 0.000000 6 H 2.125901 2.523955 3.099681 1.080964 1.803961 7 C 3.616295 4.283069 3.664904 3.336019 3.120397 8 H 4.342642 5.142977 4.237361 3.964023 3.462936 9 C 3.656713 4.196534 4.074751 3.061579 3.003749 10 H 4.387823 4.985832 4.867585 3.519836 3.267893 11 H 3.417710 3.694567 4.033057 2.951673 3.261481 12 C 3.336060 3.826227 3.120344 3.616520 3.665214 13 H 3.964206 4.524608 3.463061 4.342969 4.237777 14 C 3.061677 3.163854 3.003751 3.656976 4.075065 15 H 2.951585 2.829439 3.261309 3.417825 4.033227 16 H 3.520123 3.436801 3.268116 4.388204 4.867997 6 7 8 9 10 6 H 0.000000 7 C 3.826273 0.000000 8 H 4.524522 1.094335 0.000000 9 C 3.163856 1.335702 2.111908 0.000000 10 H 3.436602 2.127310 2.479066 1.079944 0.000000 11 H 2.829631 2.134003 3.097132 1.081071 1.804522 12 C 4.283328 1.468172 2.162460 2.491234 3.480848 13 H 5.143307 2.162460 2.369385 3.405402 4.289073 14 C 4.196832 2.491234 3.405402 3.012008 4.091356 15 H 3.694753 2.799500 3.858862 2.811472 3.849472 16 H 4.986222 3.480849 4.289073 4.091356 5.170277 11 12 13 14 15 11 H 0.000000 12 C 2.799500 0.000000 13 H 3.858862 1.094335 0.000000 14 C 2.811472 1.335702 2.111908 0.000000 15 H 2.236270 2.134003 3.097132 1.081071 0.000000 16 H 3.849472 2.127310 2.479066 1.079944 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799866 2.4778208 1.7838255 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9914420314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727830808315E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-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 -0.001177791 -0.000020918 -0.000218614 2 1 -0.000138940 0.000010044 -0.000062595 3 1 -0.000062780 0.000010933 0.000026688 4 6 -0.001177737 0.000015920 -0.000218592 5 1 -0.000062716 -0.000011219 0.000026698 6 1 -0.000138880 -0.000010614 -0.000062585 7 6 0.000613052 -0.000000786 0.000105497 8 1 0.000054714 0.000000404 0.000011671 9 6 0.000608603 -0.000007674 0.000115956 10 1 0.000055713 -0.000001030 0.000013775 11 1 0.000047644 -0.000001330 0.000007668 12 6 0.000612988 0.000003349 0.000105520 13 1 0.000054728 -0.000000181 0.000011688 14 6 0.000608153 0.000010292 0.000115821 15 1 0.000047584 0.000001540 0.000007638 16 1 0.000055665 0.000001268 0.000013767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177791 RMS 0.000305687 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 = 0.011449303 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05438 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011136 -0.667842 -0.421832 2 1 0 -2.424144 -1.266884 0.377626 3 1 0 -1.587638 -1.261782 -1.220759 4 6 0 -2.013920 0.659784 -0.421743 5 1 0 -1.592919 1.255601 -1.220591 6 1 0 -2.429436 1.256981 0.377797 7 6 0 1.348727 0.736854 -0.254840 8 1 0 1.888415 1.188696 -1.092784 9 6 0 0.754743 1.507280 0.660367 10 1 0 0.773636 2.586476 0.624666 11 1 0 0.206097 1.118093 1.506672 12 6 0 1.351836 -0.731331 -0.254909 13 1 0 1.893526 -1.180804 -1.092837 14 6 0 0.761015 -1.504353 0.660155 15 1 0 0.210627 -1.117575 1.506433 16 1 0 0.784480 -2.583456 0.624352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125871 2.124278 0.000000 5 H 2.124277 3.099704 2.517388 1.081849 0.000000 6 H 2.125870 2.523871 3.099704 1.081000 1.804052 7 C 3.645509 4.318511 3.681003 3.367668 3.139275 8 H 4.370745 5.175921 4.254899 3.994780 3.484321 9 C 3.681359 4.228624 4.085717 3.091069 3.018751 10 H 4.409161 5.013503 4.877529 3.546489 3.282800 11 H 3.438723 3.725725 4.039822 2.976122 3.270065 12 C 3.367711 3.865869 3.139227 3.645730 3.681307 13 H 3.994968 4.562012 3.484455 4.371072 4.255313 14 C 3.091160 3.206470 3.018749 3.681611 4.086019 15 H 2.976021 2.870282 3.269882 3.438819 4.039975 16 H 3.546766 3.476997 3.283017 4.409531 4.877930 6 7 8 9 10 6 H 0.000000 7 C 3.865911 0.000000 8 H 4.561919 1.094338 0.000000 9 C 3.206477 1.335655 2.111930 0.000000 10 H 3.476804 2.127289 2.479144 1.079951 0.000000 11 H 2.870484 2.133980 3.097152 1.081069 1.804489 12 C 4.318763 1.468189 2.162512 2.491110 3.480777 13 H 5.176249 2.162512 2.369506 3.405341 4.289098 14 C 4.228909 2.491111 3.405341 3.011640 4.091002 15 H 3.725892 2.799332 3.858729 2.811005 3.848959 16 H 5.013881 3.480778 4.289098 4.091002 5.169943 11 12 13 14 15 11 H 0.000000 12 C 2.799332 0.000000 13 H 3.858729 1.094338 0.000000 14 C 2.811006 1.335655 2.111930 0.000000 15 H 2.235673 2.133980 3.097152 1.081070 0.000000 16 H 3.848959 2.127289 2.479144 1.079951 1.804490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815934 2.4345301 1.7611677 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7251210775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000363 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726231415024E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-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 -0.001001326 -0.000028733 -0.000162908 2 1 -0.000120407 0.000015777 -0.000071043 3 1 -0.000051286 0.000016548 0.000044237 4 6 -0.001001328 0.000024482 -0.000162890 5 1 -0.000051203 -0.000016788 0.000044247 6 1 -0.000120328 -0.000016265 -0.000071035 7 6 0.000550699 -0.000000573 0.000097283 8 1 0.000052584 0.000000161 0.000013349 9 6 0.000490072 -0.000004736 0.000069125 10 1 0.000044560 -0.000000684 0.000008743 11 1 0.000035269 -0.000000602 0.000001243 12 6 0.000550684 0.000002868 0.000097338 13 1 0.000052607 0.000000054 0.000013377 14 6 0.000489672 0.000006856 0.000068990 15 1 0.000035209 0.000000759 0.000001203 16 1 0.000044523 0.000000875 0.000008739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001328 RMS 0.000259673 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 = 0.020475217 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 = 7.31561 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031497 -0.667869 -0.424875 2 1 0 -2.458189 -1.266921 0.367425 3 1 0 -1.594289 -1.261786 -1.216483 4 6 0 -2.034278 0.659724 -0.424786 5 1 0 -1.599565 1.255575 -1.216314 6 1 0 -2.463476 1.256876 0.367596 7 6 0 1.360153 0.736884 -0.252747 8 1 0 1.901968 1.188767 -1.089303 9 6 0 0.764475 1.507157 0.661429 10 1 0 0.784116 2.586369 0.626388 11 1 0 0.213304 1.117890 1.506061 12 6 0 1.363263 -0.731314 -0.252815 13 1 0 1.907088 -1.180820 -1.089348 14 6 0 0.770738 -1.504188 0.661214 15 1 0 0.217817 -1.117338 1.505813 16 1 0 0.794953 -2.583304 0.626074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081911 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099751 2.517367 1.081911 0.000000 6 H 2.125855 2.523803 3.099751 1.081050 1.804194 7 C 3.675085 4.356557 3.694889 3.399664 3.155541 8 H 4.400081 5.211856 4.271440 4.026849 3.504473 9 C 3.705165 4.262336 4.093576 3.119459 3.029505 10 H 4.429774 5.042564 4.884802 3.572153 3.293707 11 H 3.457829 3.757751 4.042586 2.998285 3.273650 12 C 3.399709 3.908333 3.155498 3.675302 3.695187 13 H 4.027045 4.602743 3.504620 4.400411 4.271857 14 C 3.119541 3.250934 3.029498 3.705405 4.093866 15 H 2.998165 2.911926 3.273453 3.457903 4.042719 16 H 3.572423 3.518905 3.293919 4.430134 4.885192 6 7 8 9 10 6 H 0.000000 7 C 3.908370 0.000000 8 H 4.602641 1.094344 0.000000 9 C 3.250945 1.335616 2.111949 0.000000 10 H 3.518719 2.127273 2.479210 1.079960 0.000000 11 H 2.912142 2.133972 3.097181 1.081074 1.804462 12 C 4.356804 1.468202 2.162551 2.491012 3.480722 13 H 5.212186 2.162551 2.369593 3.405291 4.289117 14 C 4.262608 2.491012 3.405291 3.011351 4.090727 15 H 3.757894 2.799215 3.858642 2.810657 3.848575 16 H 5.042931 3.480723 4.289117 4.090727 5.169685 11 12 13 14 15 11 H 0.000000 12 C 2.799215 0.000000 13 H 3.858642 1.094344 0.000000 14 C 2.810657 1.335616 2.111949 0.000000 15 H 2.235232 2.133971 3.097181 1.081074 0.000000 16 H 3.848575 2.127273 2.479210 1.079960 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842363 2.3928421 1.7389003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4677389381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.724860547904E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=9.55D-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 -0.000852126 -0.000041314 -0.000116323 2 1 -0.000100887 0.000024765 -0.000086811 3 1 -0.000045233 0.000025321 0.000067610 4 6 -0.000852201 0.000037696 -0.000116311 5 1 -0.000045117 -0.000025539 0.000067619 6 1 -0.000100774 -0.000025166 -0.000086801 7 6 0.000495220 0.000000618 0.000090152 8 1 0.000050005 -0.000000198 0.000015314 9 6 0.000392270 -0.000003847 0.000030080 10 1 0.000035499 -0.000000525 0.000004817 11 1 0.000025368 0.000000055 -0.000004825 12 6 0.000495253 0.000001432 0.000090242 13 1 0.000050032 0.000000405 0.000015356 14 6 0.000391908 0.000005561 0.000029942 15 1 0.000025312 0.000000057 -0.000004878 16 1 0.000035471 0.000000680 0.000004817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852201 RMS 0.000221698 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 = 0.036646460 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 = 7.57681 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051528 -0.667897 -0.427313 2 1 0 -2.495049 -1.266973 0.355769 3 1 0 -1.597531 -1.261765 -1.209576 4 6 0 -2.054308 0.659667 -0.427223 5 1 0 -1.602803 1.255537 -1.209407 6 1 0 -2.500333 1.256775 0.355940 7 6 0 1.372057 0.736914 -0.250531 8 1 0 1.917062 1.188828 -1.085008 9 6 0 0.773437 1.507065 0.661777 10 1 0 0.793765 2.586292 0.627322 11 1 0 0.218761 1.117745 1.504102 12 6 0 1.375168 -0.731294 -0.250597 13 1 0 1.922194 -1.180819 -1.085042 14 6 0 0.779691 -1.504057 0.661558 15 1 0 0.223254 -1.117167 1.503842 16 1 0 0.804595 -2.583186 0.627008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804404 0.000000 4 C 1.327567 2.125859 2.124294 0.000000 5 H 2.124293 3.099828 2.517307 1.082002 0.000000 6 H 2.125858 2.523754 3.099829 1.081120 1.804404 7 C 3.704819 4.397462 3.705797 3.431787 3.168312 8 H 4.430541 5.251050 4.286406 4.060107 3.522694 9 C 3.727869 4.297899 4.097544 3.146450 3.034981 10 H 4.449460 5.073233 4.888766 3.596591 3.299700 11 H 3.474636 3.790820 4.040425 3.017730 3.271118 12 C 3.431836 3.953886 3.168277 3.705034 3.706093 13 H 4.060316 4.647085 3.522857 4.430878 4.286829 14 C 3.146523 3.297520 3.034969 3.728096 4.097822 15 H 3.017588 2.954604 3.270902 3.474685 4.040535 16 H 3.596854 3.562813 3.299909 4.449812 4.889148 6 7 8 9 10 6 H 0.000000 7 C 3.953918 0.000000 8 H 4.646969 1.094353 0.000000 9 C 3.297537 1.335584 2.111968 0.000000 10 H 3.562632 2.127263 2.479270 1.079969 0.000000 11 H 2.954840 2.133978 3.097220 1.081086 1.804440 12 C 4.397705 1.468211 2.162581 2.490935 3.480682 13 H 5.251384 2.162581 2.369652 3.405251 4.289134 14 C 4.298157 2.490935 3.405251 3.011129 4.090517 15 H 3.790936 2.799141 3.858593 2.810403 3.848296 16 H 5.073590 3.480683 4.289134 4.090517 5.169489 11 12 13 14 15 11 H 0.000000 12 C 2.799141 0.000000 13 H 3.858594 1.094353 0.000000 14 C 2.810403 1.335584 2.111968 0.000000 15 H 2.234916 2.133978 3.097220 1.081087 0.000000 16 H 3.848296 2.127263 2.479269 1.079969 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880830 2.3530255 1.7171817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2219248781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.723673885995E-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=1.32D-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=9.50D-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 -0.000727283 -0.000060814 -0.000077420 2 1 -0.000077990 0.000038471 -0.000112362 3 1 -0.000046623 0.000038686 0.000099452 4 6 -0.000727458 0.000057725 -0.000077410 5 1 -0.000046455 -0.000038915 0.000099460 6 1 -0.000077823 -0.000038771 -0.000112355 7 6 0.000446446 0.000002963 0.000084621 8 1 0.000046975 -0.000000716 0.000017818 9 6 0.000312556 -0.000005100 -0.000003016 10 1 0.000028165 -0.000000549 0.000001751 11 1 0.000017825 0.000000705 -0.000010844 12 6 0.000446531 -0.000001134 0.000084750 13 1 0.000047004 0.000000915 0.000017881 14 6 0.000312211 0.000006488 -0.000003165 15 1 0.000017775 -0.000000629 -0.000010916 16 1 0.000028145 0.000000674 0.000001755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727458 RMS 0.000191511 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 = 0.064375822 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 = 7.83797 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071019 -0.667926 -0.429072 2 1 0 -2.534944 -1.267042 0.342202 3 1 0 -1.596700 -1.261713 -1.199424 4 6 0 -2.073797 0.659614 -0.428981 5 1 0 -1.601968 1.255485 -1.199253 6 1 0 -2.540223 1.256677 0.342374 7 6 0 1.384338 0.736943 -0.248221 8 1 0 1.933627 1.188880 -1.079886 9 6 0 0.781510 1.506997 0.661358 10 1 0 0.802483 2.586238 0.627443 11 1 0 0.222299 1.117641 1.500688 12 6 0 1.387452 -0.731272 -0.248283 13 1 0 1.938779 -1.180804 -1.079904 14 6 0 0.787754 -1.503954 0.661135 15 1 0 0.226764 -1.117045 1.500411 16 1 0 0.813308 -2.583094 0.627131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804699 0.000000 4 C 1.327543 2.125884 2.124312 0.000000 5 H 2.124311 3.099946 2.517203 1.082129 0.000000 6 H 2.125884 2.523725 3.099946 1.081216 1.804699 7 C 3.734415 4.441320 3.712950 3.463719 3.176692 8 H 4.461892 5.293582 4.299175 4.094294 3.538237 9 C 3.749166 4.335437 4.096845 3.171699 3.034156 10 H 4.467978 5.105639 4.888788 3.619516 3.299865 11 H 3.488772 3.825074 4.032454 3.034052 3.261386 12 C 3.463772 4.002613 3.176665 3.734630 3.713244 13 H 4.094521 4.695105 3.538423 4.462242 4.299609 14 C 3.171762 3.346366 3.034136 3.749380 4.097111 15 H 3.033879 2.998496 3.261144 3.488790 4.032536 16 H 3.619775 3.608873 3.300074 4.468322 4.889164 6 7 8 9 10 6 H 0.000000 7 C 4.002637 0.000000 8 H 4.694971 1.094364 0.000000 9 C 3.346390 1.335559 2.111989 0.000000 10 H 3.608695 2.127260 2.479328 1.079978 0.000000 11 H 2.998759 2.133998 3.097270 1.081107 1.804425 12 C 4.441560 1.468218 2.162604 2.490875 3.480655 13 H 5.293926 2.162604 2.369690 3.405222 4.289150 14 C 4.335681 2.490875 3.405222 3.010957 4.090358 15 H 3.825158 2.799100 3.858575 2.810222 3.848094 16 H 5.105987 3.480655 4.289150 4.090358 5.169344 11 12 13 14 15 11 H 0.000000 12 C 2.799100 0.000000 13 H 3.858576 1.094364 0.000000 14 C 2.810222 1.335559 2.111990 0.000000 15 H 2.234690 2.133998 3.097270 1.081107 0.000000 16 H 3.848094 2.127260 2.479328 1.079978 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932990 2.3154125 1.6962111 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9908743542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.722630751825E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=9.45D-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 -0.000624283 -0.000089301 -0.000045051 2 1 -0.000048850 0.000058301 -0.000149754 3 1 -0.000057986 0.000058030 0.000141961 4 6 -0.000624588 0.000086650 -0.000045040 5 1 -0.000057740 -0.000058314 0.000141968 6 1 -0.000048603 -0.000058471 -0.000149749 7 6 0.000404117 0.000006480 0.000081024 8 1 0.000043520 -0.000001418 0.000020995 9 6 0.000248735 -0.000008288 -0.000031553 10 1 0.000022284 -0.000000722 -0.000000661 11 1 0.000012484 0.000001409 -0.000016979 12 6 0.000404261 -0.000004854 0.000081203 13 1 0.000043548 0.000001609 0.000021089 14 6 0.000248391 0.000009426 -0.000031722 15 1 0.000012442 -0.000001362 -0.000017082 16 1 0.000022268 0.000000825 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624588 RMS 0.000169671 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 = 0.106045529 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 = 8.09910 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089731 -0.667956 -0.430102 2 1 0 -2.577802 -1.267127 0.326255 3 1 0 -1.591372 -1.261627 -1.185454 4 6 0 -2.092507 0.659564 -0.430011 5 1 0 -1.596637 1.255417 -1.185284 6 1 0 -2.583079 1.256585 0.326428 7 6 0 1.396843 0.736972 -0.245849 8 1 0 1.951470 1.188928 -1.073971 9 6 0 0.788595 1.506946 0.660153 10 1 0 0.810187 2.586202 0.626755 11 1 0 0.223849 1.117565 1.495795 12 6 0 1.399963 -0.731249 -0.245906 13 1 0 1.956650 -1.180779 -1.073966 14 6 0 0.794828 -1.503872 0.659926 15 1 0 0.228280 -1.116960 1.495495 16 1 0 0.821010 -2.583024 0.626445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082296 1.805087 0.000000 4 C 1.327522 2.125932 2.124336 0.000000 5 H 2.124336 3.100106 2.517050 1.082296 0.000000 6 H 2.125931 2.523717 3.100107 1.081339 1.805087 7 C 3.763505 4.487930 3.715735 3.495064 3.179975 8 H 4.493761 5.339208 4.309220 4.129002 3.550475 9 C 3.768768 4.374883 4.090906 3.194881 3.026258 10 H 4.485088 5.139738 4.884401 3.640649 3.293520 11 H 3.499973 3.860547 4.018044 3.046965 3.243663 12 C 3.495125 4.054275 3.179959 3.763722 3.716030 13 H 4.129255 4.746507 3.550694 4.494131 4.309674 14 C 3.194933 3.397355 3.026229 3.768968 4.091159 15 H 3.046753 3.043644 3.243386 3.499952 4.018092 16 H 3.640905 3.656996 3.293730 4.485427 4.884773 6 7 8 9 10 6 H 0.000000 7 C 4.054291 0.000000 8 H 4.746349 1.094377 0.000000 9 C 3.397387 1.335539 2.112013 0.000000 10 H 3.656820 2.127264 2.479389 1.079988 0.000000 11 H 3.043943 2.134031 3.097332 1.081135 1.804416 12 C 4.488170 1.468224 2.162621 2.490829 3.480639 13 H 5.339568 2.162622 2.369713 3.405201 4.289169 14 C 4.375111 2.490829 3.405201 3.010825 4.090237 15 H 3.860592 2.799085 3.858582 2.810094 3.847951 16 H 5.140080 3.480639 4.289169 4.090237 5.169236 11 12 13 14 15 11 H 0.000000 12 C 2.799085 0.000000 13 H 3.858583 1.094378 0.000000 14 C 2.810094 1.335539 2.112014 0.000000 15 H 2.234529 2.134031 3.097332 1.081135 0.000000 16 H 3.847951 2.127264 2.479389 1.079988 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000028 2.2803414 1.6762031 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7778832906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.721694077489E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-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 -0.000540831 -0.000127454 -0.000018368 2 1 -0.000011016 0.000084712 -0.000198794 3 1 -0.000081463 0.000083802 0.000195044 4 6 -0.000541304 0.000125156 -0.000018355 5 1 -0.000081111 -0.000084192 0.000195049 6 1 -0.000010662 -0.000084713 -0.000198791 7 6 0.000367930 0.000010948 0.000079327 8 1 0.000039756 -0.000002268 0.000024728 9 6 0.000198868 -0.000012927 -0.000056277 10 1 0.000017642 -0.000001002 -0.000002563 11 1 0.000009082 0.000002172 -0.000023133 12 6 0.000368137 -0.000009511 0.000079567 13 1 0.000039775 0.000002456 0.000024867 14 6 0.000198514 0.000013882 -0.000056475 15 1 0.000009054 -0.000002148 -0.000023278 16 1 0.000017630 0.000001088 -0.000002547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541304 RMS 0.000157508 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 = 0.169499700 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 = 8.36020 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.107461 -0.667984 -0.430407 2 1 0 -2.623168 -1.267227 0.307536 3 1 0 -1.581583 -1.261506 -1.167283 4 6 0 -2.110235 0.659517 -0.430317 5 1 0 -1.586844 1.255332 -1.167112 6 1 0 -2.628442 1.256497 0.307710 7 6 0 1.409386 0.737000 -0.243452 8 1 0 1.970271 1.188972 -1.067361 9 6 0 0.794660 1.506909 0.658201 10 1 0 0.816853 2.586178 0.625305 11 1 0 0.223506 1.117511 1.489514 12 6 0 1.412515 -0.731225 -0.243502 13 1 0 1.975489 -1.180747 -1.067326 14 6 0 0.800881 -1.503808 0.657968 15 1 0 0.227895 -1.116903 1.489184 16 1 0 0.827676 -2.582971 0.625001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.082498 1.805554 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100299 2.516843 1.082498 0.000000 6 H 2.125998 2.523729 3.100300 1.081483 1.805554 7 C 3.791721 4.536740 3.713945 3.525430 3.177925 8 H 4.525692 5.387294 4.316305 4.163734 3.559131 9 C 3.786494 4.415920 4.079589 3.215799 3.011082 10 H 4.500635 5.175274 4.875504 3.659810 3.280498 11 H 3.508205 3.897128 3.997079 3.056445 3.217767 12 C 3.525501 4.108245 3.177922 3.791943 3.714245 13 H 4.164021 4.800559 3.559392 4.526090 4.316787 14 C 3.215838 3.450056 3.011044 3.786679 4.079829 15 H 3.056182 3.089895 3.217443 3.508134 3.997085 16 H 3.660067 3.706790 3.280713 4.500972 4.875873 6 7 8 9 10 6 H 0.000000 7 C 4.108249 0.000000 8 H 4.800368 1.094393 0.000000 9 C 3.450098 1.335525 2.112039 0.000000 10 H 3.706613 2.127274 2.479451 1.079999 0.000000 11 H 3.090241 2.134074 3.097402 1.081170 1.804412 12 C 4.536982 1.468229 2.162636 2.490795 3.480633 13 H 5.387676 2.162636 2.369724 3.405186 4.289191 14 C 4.416132 2.490795 3.405187 3.010724 4.090148 15 H 3.897124 2.799091 3.858608 2.810008 3.847853 16 H 5.175610 3.480633 4.289191 4.090148 5.169161 11 12 13 14 15 11 H 0.000000 12 C 2.799091 0.000000 13 H 3.858609 1.094393 0.000000 14 C 2.810008 1.335525 2.112040 0.000000 15 H 2.234419 2.134074 3.097403 1.081170 0.000000 16 H 3.847853 2.127274 2.479451 1.079999 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082177 2.2480417 1.6573306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854359246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.720831377537E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-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 -0.000474701 -0.000172951 0.000003175 2 1 0.000035972 0.000116128 -0.000255097 3 1 -0.000117183 0.000114441 0.000254358 4 6 -0.000475363 0.000170934 0.000003196 5 1 -0.000116705 -0.000114990 0.000254364 6 1 0.000036453 -0.000115922 -0.000255097 7 6 0.000337523 0.000015772 0.000079007 8 1 0.000035920 -0.000003165 0.000028581 9 6 0.000161097 -0.000018180 -0.000077176 10 1 0.000014057 -0.000001318 -0.000004057 11 1 0.000007217 0.000002924 -0.000028856 12 6 0.000337812 -0.000014509 0.000079333 13 1 0.000035934 0.000003353 0.000028783 14 6 0.000160713 0.000019014 -0.000077421 15 1 0.000007199 -0.000002923 -0.000029066 16 1 0.000014055 0.000001394 -0.000004029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475363 RMS 0.000155802 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 = 0.248211174 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62132 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124117 -0.668012 -0.430061 2 1 0 -2.670233 -1.267339 0.285823 3 1 0 -1.567950 -1.261351 -1.144837 4 6 0 -2.126890 0.659474 -0.429969 5 1 0 -1.573207 1.255229 -1.144664 6 1 0 -2.675503 1.256416 0.285998 7 6 0 1.421795 0.737028 -0.241063 8 1 0 1.989635 1.189012 -1.060207 9 6 0 0.799774 1.506883 0.655603 10 1 0 0.822549 2.586167 0.623195 11 1 0 0.221560 1.117476 1.482068 12 6 0 1.424936 -0.731202 -0.241102 13 1 0 1.994909 -1.180709 -1.060129 14 6 0 0.805981 -1.503760 0.655362 15 1 0 0.225890 -1.116873 1.481696 16 1 0 0.833377 -2.582934 0.622900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.082718 1.806060 0.000000 4 C 1.327488 2.126074 2.124386 0.000000 5 H 2.124386 3.100502 2.516585 1.082718 0.000000 6 H 2.126073 2.523761 3.100502 1.081631 1.806060 7 C 3.818816 4.586916 3.707951 3.554556 3.170972 8 H 4.557256 5.436896 4.320631 4.198022 3.564458 9 C 3.802364 4.458026 4.063351 3.234491 2.989202 10 H 4.514628 5.211800 4.862491 3.677022 3.261345 11 H 3.513745 3.934566 3.970112 3.062820 3.184318 12 C 3.554642 4.163593 3.170988 3.819047 3.708261 13 H 4.198359 4.856196 3.564778 4.557697 4.321156 14 C 3.234516 3.503787 2.989152 3.802533 4.063576 15 H 3.062487 3.136922 3.183931 3.513609 3.970061 16 H 3.677285 3.757618 3.261572 4.514966 4.862862 6 7 8 9 10 6 H 0.000000 7 C 4.163581 0.000000 8 H 4.855958 1.094408 0.000000 9 C 3.503840 1.335514 2.112064 0.000000 10 H 3.757434 2.127287 2.479511 1.080010 0.000000 11 H 3.137333 2.134124 3.097478 1.081209 1.804412 12 C 4.587163 1.468234 2.162647 2.490770 3.480635 13 H 5.437314 2.162647 2.369727 3.405177 4.289214 14 C 4.458221 2.490770 3.405178 3.010649 4.090086 15 H 3.934498 2.799114 3.858650 2.809959 3.847795 16 H 5.212135 3.480635 4.289215 4.090086 5.169112 11 12 13 14 15 11 H 0.000000 12 C 2.799114 0.000000 13 H 3.858650 1.094409 0.000000 14 C 2.809958 1.335514 2.112065 0.000000 15 H 2.234353 2.134124 3.097479 1.081210 0.000000 16 H 3.847795 2.127287 2.479512 1.080010 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178423 2.2185052 1.6396540 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141367932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.720016581910E-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=1.22D-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 -0.000423642 -0.000220156 0.000019842 2 1 0.000089388 0.000148735 -0.000310143 3 1 -0.000162021 0.000146141 0.000311385 4 6 -0.000424497 0.000218356 0.000019873 5 1 -0.000161415 -0.000146892 0.000311393 6 1 0.000090001 -0.000148292 -0.000310141 7 6 0.000312383 0.000020135 0.000079221 8 1 0.000032330 -0.000003952 0.000031904 9 6 0.000133618 -0.000023006 -0.000093638 10 1 0.000011389 -0.000001597 -0.000005193 11 1 0.000006387 0.000003553 -0.000033483 12 6 0.000312762 -0.000019055 0.000079665 13 1 0.000032317 0.000004155 0.000032199 14 6 0.000133205 0.000023786 -0.000093946 15 1 0.000006406 -0.000003578 -0.000033785 16 1 0.000011387 0.000001668 -0.000005154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424497 RMS 0.000162551 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 = 0.333024396 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88248 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139776 -0.668037 -0.429195 2 1 0 -2.718017 -1.267461 0.261124 3 1 0 -1.551607 -1.261167 -1.118399 4 6 0 -2.142547 0.659433 -0.429102 5 1 0 -1.556859 1.255108 -1.118223 6 1 0 -2.723284 1.256341 0.261301 7 6 0 1.433960 0.737056 -0.238700 8 1 0 2.009194 1.189050 -1.052683 9 6 0 0.804113 1.506868 0.652509 10 1 0 0.827444 2.586166 0.620572 11 1 0 0.218445 1.117460 1.473764 12 6 0 1.437119 -0.731180 -0.238724 13 1 0 2.014540 -1.180667 -1.052548 14 6 0 0.810305 -1.503724 0.652259 15 1 0 0.222704 -1.116867 1.473340 16 1 0 0.838283 -2.582911 0.620289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806554 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124392 3.100684 2.516281 1.082934 0.000000 6 H 2.126146 2.523807 3.100684 1.081763 1.806553 7 C 3.844759 4.637546 3.698700 3.582413 3.160212 8 H 4.588188 5.486991 4.322868 4.231584 3.567268 9 C 3.816645 4.500609 4.043210 3.251282 2.961936 10 H 4.527279 5.248804 4.846223 3.692555 3.237287 11 H 3.517167 3.972551 3.938307 3.066753 3.144686 12 C 3.582519 4.219313 3.160253 3.845003 3.699022 13 H 4.231985 4.912267 3.567663 4.588684 4.323448 14 C 3.251291 3.557789 2.961873 3.816795 4.043418 15 H 3.066333 3.184335 3.144219 3.516950 3.938186 16 H 3.692830 3.808764 3.237533 4.527622 4.846599 6 7 8 9 10 6 H 0.000000 7 C 4.219281 0.000000 8 H 4.911968 1.094423 0.000000 9 C 3.557855 1.335504 2.112087 0.000000 10 H 3.808567 2.127303 2.479566 1.080023 0.000000 11 H 3.184827 2.134178 3.097554 1.081251 1.804415 12 C 4.637802 1.468240 2.162657 2.490753 3.480643 13 H 5.487456 2.162657 2.369723 3.405172 4.289238 14 C 4.500784 2.490753 3.405172 3.010598 4.090049 15 H 3.972404 2.799152 3.858703 2.809943 3.847776 16 H 5.249141 3.480643 4.289238 4.090049 5.169089 11 12 13 14 15 11 H 0.000000 12 C 2.799152 0.000000 13 H 3.858704 1.094424 0.000000 14 C 2.809942 1.335504 2.112088 0.000000 15 H 2.234331 2.134179 3.097556 1.081252 0.000000 16 H 3.847774 2.127303 2.479567 1.080023 1.804417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286580 2.1914190 1.6230783 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620712278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.719232016916E-01 A.U. after 11 cycles NFock= 10 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=1.22D-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 -0.000385433 -0.000262047 0.000031675 2 1 0.000143890 0.000177776 -0.000354345 3 1 -0.000210156 0.000174155 0.000356493 4 6 -0.000386446 0.000260412 0.000031722 5 1 -0.000209438 -0.000175123 0.000356510 6 1 0.000144619 -0.000177089 -0.000354338 7 6 0.000291682 0.000023366 0.000079146 8 1 0.000029198 -0.000004510 0.000034146 9 6 0.000114878 -0.000026558 -0.000104844 10 1 0.000009522 -0.000001781 -0.000005981 11 1 0.000006185 0.000003964 -0.000036448 12 6 0.000292151 -0.000022444 0.000079718 13 1 0.000029167 0.000004726 0.000034532 14 6 0.000114430 0.000027315 -0.000105221 15 1 0.000006229 -0.000004012 -0.000036838 16 1 0.000009523 0.000001850 -0.000005927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386446 RMS 0.000172987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420069514 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139386 -0.668037 -0.429131 2 1 0 -2.718590 -1.267453 0.259176 3 1 0 -1.550257 -1.261143 -1.116337 4 6 0 -2.142157 0.659434 -0.429038 5 1 0 -1.555509 1.255090 -1.116162 6 1 0 -2.723856 1.256331 0.259354 7 6 0 1.433595 0.737056 -0.238824 8 1 0 2.008523 1.189051 -1.052974 9 6 0 0.804063 1.506865 0.652562 10 1 0 0.827367 2.586165 0.620613 11 1 0 0.218727 1.117459 1.474005 12 6 0 1.436752 -0.731181 -0.238849 13 1 0 2.013866 -1.180671 -1.052840 14 6 0 0.810255 -1.503722 0.652311 15 1 0 0.222988 -1.116864 1.473581 16 1 0 0.838205 -2.582910 0.620330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804738 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.123992 3.099602 2.516238 1.082173 0.000000 6 H 2.125749 2.523789 3.099602 1.080992 1.804738 7 C 3.844047 4.637531 3.696783 3.581648 3.157977 8 H 4.587277 5.486506 4.321155 4.230594 3.565203 9 C 3.816301 4.501186 4.041497 3.250878 2.959620 10 H 4.526966 5.249268 4.844778 3.692171 3.235157 11 H 3.517189 3.973844 3.936613 3.066778 3.142581 12 C 3.581754 4.219299 3.158017 3.844291 3.697104 13 H 4.230994 4.911726 3.565597 4.587770 4.321733 14 C 3.250887 3.558528 2.959558 3.816451 4.041705 15 H 3.066361 3.185960 3.142116 3.516974 3.936494 16 H 3.692445 3.809416 3.235403 4.527309 4.845153 6 7 8 9 10 6 H 0.000000 7 C 4.219268 0.000000 8 H 4.911430 1.094387 0.000000 9 C 3.558594 1.335472 2.112009 0.000000 10 H 3.809219 2.127286 2.479506 1.080024 0.000000 11 H 3.186449 2.134102 3.097437 1.081214 1.804388 12 C 4.637787 1.468241 2.162641 2.490735 3.480634 13 H 5.486970 2.162641 2.369728 3.405124 4.289205 14 C 4.501361 2.490735 3.405125 3.010594 4.090046 15 H 3.973700 2.799093 3.858609 2.809925 3.847759 16 H 5.249605 3.480634 4.289206 4.090045 5.169086 11 12 13 14 15 11 H 0.000000 12 C 2.799093 0.000000 13 H 3.858609 1.094387 0.000000 14 C 2.809924 1.335472 2.112009 0.000000 15 H 2.234326 2.134102 3.097437 1.081215 0.000000 16 H 3.847758 2.127286 2.479506 1.080024 1.804390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288641 2.1921954 1.6234737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733753250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719217174455E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389154 -0.000001145 0.000027696 2 1 -0.000103260 0.000000147 -0.000059044 3 1 0.000037597 0.000000842 0.000063623 4 6 -0.000389095 -0.000000506 0.000027741 5 1 0.000037611 -0.000000697 0.000063630 6 1 -0.000103249 -0.000000571 -0.000059037 7 6 0.000306277 0.000000758 0.000059329 8 1 0.000041661 0.000000064 0.000016305 9 6 0.000104145 -0.000000296 -0.000083592 10 1 0.000009887 0.000000009 -0.000006049 11 1 -0.000007243 0.000000009 -0.000018396 12 6 0.000306768 0.000000504 0.000059744 13 1 0.000041832 0.000000104 0.000016443 14 6 0.000103722 0.000000772 -0.000083852 15 1 -0.000007413 -0.000000032 -0.000018524 16 1 0.000009914 0.000000035 -0.000006018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389154 RMS 0.000109858 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 = 0.0007626140 Magnitude of analytic gradient = 0.0007611178 Magnitude of difference = 0.0000048434 Angle between gradients (degrees)= 0.3464 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 = 0.692883527 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 = 9.14368 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154693 -0.668062 -0.427969 2 1 0 -2.765537 -1.267588 0.233708 3 1 0 -1.534058 -1.260965 -1.088573 4 6 0 -2.157461 0.659394 -0.427873 5 1 0 -1.539304 1.254975 -1.088392 6 1 0 -2.770798 1.256273 0.233890 7 6 0 1.445866 0.737084 -0.236375 8 1 0 2.028664 1.189086 -1.044976 9 6 0 0.807952 1.506862 0.649093 10 1 0 0.831806 2.586176 0.617597 11 1 0 0.214710 1.117466 1.464955 12 6 0 1.449047 -0.731159 -0.236381 13 1 0 2.034101 -1.180624 -1.044768 14 6 0 0.814126 -1.503701 0.648832 15 1 0 0.218880 -1.116884 1.464463 16 1 0 0.842659 -2.582901 0.617331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806934 0.000000 4 C 1.327459 2.126195 2.124367 0.000000 5 H 2.124367 3.100794 2.515945 1.083107 0.000000 6 H 2.126195 2.523867 3.100794 1.081840 1.806934 7 C 3.869777 4.687815 3.687599 3.609248 3.147282 8 H 4.618460 5.536664 4.324077 4.264391 3.568840 9 C 3.829834 4.543121 4.020617 3.266762 2.931197 10 H 4.538992 5.285806 4.827921 3.706914 3.210087 11 H 3.519281 4.010776 3.903284 3.069173 3.100815 12 C 3.609381 4.274512 3.147355 3.870039 3.687938 13 H 4.264875 4.967755 3.569332 4.619028 4.324727 14 C 3.266754 3.611380 2.931120 3.829961 4.020804 15 H 3.068646 3.231751 3.100249 3.518963 3.903075 16 H 3.707207 3.859572 3.210360 4.539345 4.828305 6 7 8 9 10 6 H 0.000000 7 C 4.274455 0.000000 8 H 4.967379 1.094438 0.000000 9 C 3.611460 1.335495 2.112106 0.000000 10 H 3.859356 2.127318 2.479613 1.080037 0.000000 11 H 3.232344 2.134235 3.097630 1.081294 1.804420 12 C 4.688084 1.468246 2.162665 2.490743 3.480657 13 H 5.537191 2.162666 2.369716 3.405170 4.289260 14 C 4.543271 2.490744 3.405171 3.010569 4.090034 15 H 4.010531 2.799204 3.858770 2.809961 3.847794 16 H 5.286148 3.480657 4.289261 4.090034 5.169089 11 12 13 14 15 11 H 0.000000 12 C 2.799204 0.000000 13 H 3.858770 1.094439 0.000000 14 C 2.809959 1.335495 2.112107 0.000000 15 H 2.234354 2.134236 3.097633 1.081295 0.000000 16 H 3.847792 2.127318 2.479614 1.080037 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403557 2.1661786 1.6073509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248656603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468802724E-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 -0.000357866 -0.000286093 0.000038504 2 1 0.000186022 0.000194595 -0.000372708 3 1 -0.000247510 0.000189927 0.000374781 4 6 -0.000358945 0.000284577 0.000038571 5 1 -0.000246738 -0.000191074 0.000374820 6 1 0.000186810 -0.000193710 -0.000372686 7 6 0.000274008 0.000025443 0.000078487 8 1 0.000026401 -0.000004830 0.000035198 9 6 0.000103773 -0.000028780 -0.000110403 10 1 0.000008352 -0.000001881 -0.000006412 11 1 0.000006522 0.000004162 -0.000037682 12 6 0.000274576 -0.000024689 0.000079216 13 1 0.000026343 0.000005070 0.000035702 14 6 0.000103291 0.000029565 -0.000110864 15 1 0.000006602 -0.000004235 -0.000038185 16 1 0.000008358 0.000001953 -0.000006341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374820 RMS 0.000179121 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 = 0.462148414 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154240 -0.668062 -0.427896 2 1 0 -2.766030 -1.267578 0.231533 3 1 0 -1.532666 -1.260939 -1.086277 4 6 0 -2.157007 0.659396 -0.427801 5 1 0 -1.537911 1.254954 -1.086096 6 1 0 -2.771291 1.256261 0.231715 7 6 0 1.445426 0.737084 -0.236534 8 1 0 2.027845 1.189087 -1.045354 9 6 0 0.807908 1.506859 0.649169 10 1 0 0.831731 2.586175 0.617659 11 1 0 0.215072 1.117465 1.465275 12 6 0 1.448605 -0.731160 -0.236540 13 1 0 2.033278 -1.180629 -1.045147 14 6 0 0.814082 -1.503698 0.648908 15 1 0 0.219246 -1.116881 1.464785 16 1 0 0.842584 -2.582900 0.617392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804953 0.000000 4 C 1.327460 2.125760 2.123930 0.000000 5 H 2.123930 3.099611 2.515899 1.082276 0.000000 6 H 2.125760 2.523844 3.099612 1.080997 1.804953 7 C 3.868933 4.687655 3.685538 3.608343 3.144876 8 H 4.617368 5.535963 4.322215 4.263207 3.566597 9 C 3.829447 4.543671 4.018802 3.266310 2.928731 10 H 4.538641 5.286245 4.826392 3.706484 3.207824 11 H 3.519352 4.012170 3.901514 3.069255 3.098604 12 C 3.608475 4.274341 3.144948 3.869195 3.685875 13 H 4.263687 4.966974 3.567085 4.617932 4.322861 14 C 3.266302 3.612085 2.928656 3.829576 4.018989 15 H 3.068732 3.233495 3.098042 3.519037 3.901307 16 H 3.706776 3.860189 3.208096 4.538993 4.826775 6 7 8 9 10 6 H 0.000000 7 C 4.274284 0.000000 8 H 4.966601 1.094399 0.000000 9 C 3.612164 1.335460 2.112021 0.000000 10 H 3.859973 2.127299 2.479547 1.080038 0.000000 11 H 3.234084 2.134154 3.097504 1.081254 1.804392 12 C 4.687924 1.468248 2.162648 2.490724 3.480647 13 H 5.536487 2.162648 2.369722 3.405118 4.289224 14 C 4.543823 2.490724 3.405119 3.010564 4.090031 15 H 4.011929 2.799141 3.858668 2.809941 3.847777 16 H 5.286586 3.480647 4.289225 4.090030 5.169086 11 12 13 14 15 11 H 0.000000 12 C 2.799141 0.000000 13 H 3.858668 1.094399 0.000000 14 C 2.809940 1.335460 2.112021 0.000000 15 H 2.234350 2.134153 3.097504 1.081255 0.000000 16 H 3.847775 2.127299 2.479547 1.080038 1.804394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405378 2.1670597 1.6078103 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374537885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718451311503E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361963 -0.000001283 0.000033255 2 1 -0.000098792 0.000000298 -0.000063319 3 1 0.000037657 0.000000998 0.000068689 4 6 -0.000361885 -0.000000251 0.000033336 5 1 0.000037676 -0.000000853 0.000068703 6 1 -0.000098777 -0.000000703 -0.000063306 7 6 0.000290449 0.000000767 0.000056821 8 1 0.000039942 0.000000052 0.000016068 9 6 0.000091636 -0.000000084 -0.000086743 10 1 0.000008714 0.000000028 -0.000006418 11 1 -0.000007793 0.000000061 -0.000018544 12 6 0.000291065 0.000000427 0.000057344 13 1 0.000040151 0.000000110 0.000016241 14 6 0.000091161 0.000000508 -0.000087048 15 1 -0.000007995 -0.000000087 -0.000018702 16 1 0.000008752 0.000000011 -0.000006378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361963 RMS 0.000103702 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 = 0.0007206770 Magnitude of analytic gradient = 0.0007184687 Magnitude of difference = 0.0000063856 Angle between gradients (degrees)= 0.4771 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 = 0.765684436 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 = 9.40491 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169181 -0.668086 -0.426569 2 1 0 -2.812167 -1.267715 0.203921 3 1 0 -1.516563 -1.260754 -1.056095 4 6 0 -2.171945 0.659356 -0.426470 5 1 0 -1.521799 1.254832 -1.055905 6 1 0 -2.817421 1.256209 0.204111 7 6 0 1.457548 0.737112 -0.234078 8 1 0 2.047859 1.189120 -1.037226 9 6 0 0.811568 1.506865 0.645530 10 1 0 0.835898 2.586196 0.614434 11 1 0 0.210853 1.117494 1.455971 12 6 0 1.460758 -0.731139 -0.234059 13 1 0 2.053411 -1.180581 -1.036923 14 6 0 0.817721 -1.503687 0.645255 15 1 0 0.214913 -1.116925 1.455394 16 1 0 0.846774 -2.582902 0.614191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807285 0.000000 4 C 1.327445 2.126237 2.124330 0.000000 5 H 2.124330 3.100880 2.515592 1.083268 0.000000 6 H 2.126236 2.523929 3.100879 1.081899 1.807285 7 C 3.894201 4.737261 3.675938 3.635420 3.133679 8 H 4.648176 5.585368 4.325198 4.296558 3.570311 9 C 3.842483 4.585278 3.996928 3.281586 2.898794 10 H 4.550224 5.322550 4.808718 3.720660 3.181399 11 H 3.520911 4.049136 3.866588 3.071026 3.054581 12 C 3.635587 4.328698 3.133795 3.894486 3.676296 13 H 4.297146 5.022065 3.570925 4.648834 4.325936 14 C 3.281558 3.664225 2.898704 3.842584 3.997089 15 H 3.070366 3.279045 3.053894 3.520465 3.866267 16 H 3.720979 3.909717 3.181711 4.550591 4.809112 6 7 8 9 10 6 H 0.000000 7 C 4.328606 0.000000 8 H 5.021590 1.094452 0.000000 9 C 3.664320 1.335485 2.112119 0.000000 10 H 3.909472 2.127330 2.479647 1.080053 0.000000 11 H 3.279762 2.134293 3.097701 1.081334 1.804426 12 C 4.737547 1.468254 2.162674 2.490740 3.480675 13 H 5.585975 2.162674 2.369708 3.405171 4.289280 14 C 4.585399 2.490740 3.405171 3.010558 4.090039 15 H 4.048768 2.799269 3.858845 2.810009 3.847849 16 H 5.322899 3.480675 4.289281 4.090038 5.169109 11 12 13 14 15 11 H 0.000000 12 C 2.799269 0.000000 13 H 3.858846 1.094453 0.000000 14 C 2.810007 1.335485 2.112120 0.000000 15 H 2.234422 2.134294 3.097704 1.081336 0.000000 16 H 3.847846 2.127330 2.479648 1.080053 1.804428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526028 2.1421179 1.5921765 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969912504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 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) = 0.717729125002E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.000338922 -0.000303910 0.000040284 2 1 0.000226256 0.000207327 -0.000379827 3 1 -0.000284205 0.000201430 0.000380831 4 6 -0.000340009 0.000302479 0.000040383 5 1 -0.000283411 -0.000202772 0.000380909 6 1 0.000227075 -0.000206236 -0.000379777 7 6 0.000258557 0.000025749 0.000076434 8 1 0.000024127 -0.000004809 0.000034588 9 6 0.000098986 -0.000028978 -0.000109470 10 1 0.000007792 -0.000001842 -0.000006462 11 1 0.000007043 0.000004068 -0.000036722 12 6 0.000259232 -0.000025156 0.000077345 13 1 0.000024047 0.000005077 0.000035220 14 6 0.000098472 0.000029822 -0.000110021 15 1 0.000007155 -0.000004167 -0.000037346 16 1 0.000007803 0.000001919 -0.000006370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380909 RMS 0.000184079 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 = 0.511693338 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168674 -0.668085 -0.426494 2 1 0 -2.812581 -1.267703 0.201524 3 1 0 -1.515149 -1.260729 -1.053581 4 6 0 -2.171437 0.659358 -0.426394 5 1 0 -1.520385 1.254812 -1.053391 6 1 0 -2.817835 1.256195 0.201715 7 6 0 1.457048 0.737112 -0.234263 8 1 0 2.046923 1.189121 -1.037678 9 6 0 0.811527 1.506863 0.645629 10 1 0 0.835825 2.586195 0.614515 11 1 0 0.211278 1.117494 1.456365 12 6 0 1.460256 -0.731140 -0.234246 13 1 0 2.052469 -1.180586 -1.037378 14 6 0 0.817680 -1.503685 0.645354 15 1 0 0.215344 -1.116923 1.455791 16 1 0 0.846699 -2.582901 0.614270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805178 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.123867 3.099623 2.515547 1.082386 0.000000 6 H 2.125773 2.523904 3.099624 1.081002 1.805178 7 C 3.893249 4.736975 3.673773 3.634400 3.131148 8 H 4.646936 5.584477 4.323236 4.295215 3.567947 9 C 3.842062 4.585804 3.995034 3.281093 2.896206 10 H 4.549840 5.322965 4.807124 3.720190 3.179027 11 H 3.521026 4.050619 3.864754 3.071157 3.052276 12 C 3.634565 4.328387 3.131263 3.893533 3.674129 13 H 4.295798 5.021074 3.568555 4.647589 4.323969 14 C 3.281066 3.664897 2.896118 3.842164 3.995196 15 H 3.070504 3.280892 3.051595 3.520585 3.864437 16 H 3.720508 3.910299 3.179338 4.550206 4.807517 6 7 8 9 10 6 H 0.000000 7 C 4.328296 0.000000 8 H 5.020604 1.094413 0.000000 9 C 3.664991 1.335449 2.112034 0.000000 10 H 3.910055 2.127311 2.479580 1.080054 0.000000 11 H 3.281603 2.134211 3.097575 1.081295 1.804399 12 C 4.737259 1.468256 2.162657 2.490720 3.480664 13 H 5.585080 2.162657 2.369713 3.405118 4.289244 14 C 4.585927 2.490721 3.405119 3.010554 4.090037 15 H 4.050256 2.799206 3.858744 2.809990 3.847833 16 H 5.323314 3.480664 4.289245 4.090036 5.169108 11 12 13 14 15 11 H 0.000000 12 C 2.799207 0.000000 13 H 3.858744 1.094413 0.000000 14 C 2.809989 1.335449 2.112034 0.000000 15 H 2.234420 2.134211 3.097576 1.081296 0.000000 16 H 3.847832 2.127310 2.479579 1.080054 1.804400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527568 2.1430787 1.5926862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105512730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709562653E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343266 -0.000001477 0.000033615 2 1 -0.000092369 0.000000489 -0.000065779 3 1 0.000034325 0.000001143 0.000071045 4 6 -0.000343151 0.000000022 0.000033755 5 1 0.000034350 -0.000001012 0.000071069 6 1 -0.000092348 -0.000000867 -0.000065756 7 6 0.000275664 0.000000777 0.000054513 8 1 0.000037812 0.000000041 0.000015471 9 6 0.000086669 0.000000102 -0.000084861 10 1 0.000008153 0.000000045 -0.000006390 11 1 -0.000007215 0.000000113 -0.000017893 12 6 0.000276426 0.000000352 0.000055165 13 1 0.000038067 0.000000112 0.000015685 14 6 0.000086134 0.000000303 -0.000085214 15 1 -0.000007456 -0.000000136 -0.000018085 16 1 0.000008204 -0.000000008 -0.000006338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343266 RMS 0.000098760 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 = 0.0006871274 Magnitude of analytic gradient = 0.0006842301 Magnitude of difference = 0.0000079444 Angle between gradients (degrees)= 0.6181 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822053629 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 = 9.66612 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183654 -0.668109 -0.425196 2 1 0 -2.857318 -1.267837 0.172331 3 1 0 -1.500550 -1.260550 -1.021939 4 6 0 -2.186412 0.659319 -0.425088 5 1 0 -1.505773 1.254689 -1.021732 6 1 0 -2.862560 1.256145 0.172536 7 6 0 1.469116 0.737141 -0.231783 8 1 0 2.066696 1.189153 -1.029552 9 6 0 0.815275 1.506876 0.641997 10 1 0 0.840026 2.586224 0.611247 11 1 0 0.207381 1.117544 1.447137 12 6 0 1.472363 -0.731120 -0.231732 13 1 0 2.072396 -1.180539 -1.029127 14 6 0 0.821403 -1.503681 0.641706 15 1 0 0.211305 -1.116985 1.446451 16 1 0 0.850932 -2.582911 0.611034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083383 1.807527 0.000000 4 C 1.327431 2.126254 2.124272 0.000000 5 H 2.124272 3.100903 2.515244 1.083383 0.000000 6 H 2.126253 2.523988 3.100903 1.081912 1.807526 7 C 3.918529 4.785528 3.665246 3.661463 3.121192 8 H 4.677622 5.632694 4.327395 4.328398 3.573078 9 C 3.855261 4.626831 3.973710 3.296536 2.866855 10 H 4.561529 5.358805 4.789913 3.734473 3.153154 11 H 3.522959 4.087488 3.829973 3.073344 3.008159 12 C 3.661674 4.381491 3.121367 3.918844 3.665627 13 H 4.329120 5.074761 3.573848 4.678395 4.328242 14 C 3.296487 3.716036 2.866756 3.855330 3.973836 15 H 3.072520 3.326046 3.007325 3.522352 3.829507 16 H 3.734830 3.958914 3.153523 4.561914 4.790319 6 7 8 9 10 6 H 0.000000 7 C 4.381354 0.000000 8 H 5.074157 1.094465 0.000000 9 C 3.716145 1.335474 2.112127 0.000000 10 H 3.958627 2.127338 2.479667 1.080070 0.000000 11 H 3.326914 2.134350 3.097768 1.081371 1.804431 12 C 4.785834 1.468264 2.162683 2.490741 3.480695 13 H 5.633402 2.162684 2.369699 3.405174 4.289297 14 C 4.626915 2.490742 3.405174 3.010563 4.090061 15 H 4.086962 2.799347 3.858931 2.810084 3.847937 16 H 5.359166 3.480695 4.289298 4.090060 5.169147 11 12 13 14 15 11 H 0.000000 12 C 2.799346 0.000000 13 H 3.858931 1.094466 0.000000 14 C 2.810082 1.335475 2.112129 0.000000 15 H 2.234533 2.134352 3.097772 1.081373 0.000000 16 H 3.847934 2.127337 2.479668 1.080070 1.804434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650295 2.1184430 1.5771832 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718660349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717019167875E-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=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-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 -0.000326035 -0.000306312 0.000037123 2 1 0.000252463 0.000209523 -0.000366513 3 1 -0.000307542 0.000202483 0.000365887 4 6 -0.000327030 0.000304938 0.000037269 5 1 -0.000306785 -0.000203985 0.000366021 6 1 0.000253252 -0.000208265 -0.000366415 7 6 0.000243738 0.000024734 0.000073056 8 1 0.000022062 -0.000004536 0.000032610 9 6 0.000099351 -0.000027707 -0.000102507 10 1 0.000007715 -0.000001723 -0.000006138 11 1 0.000007816 0.000003760 -0.000034012 12 6 0.000244540 -0.000024314 0.000074183 13 1 0.000021957 0.000004838 0.000033390 14 6 0.000098801 0.000028645 -0.000103158 15 1 0.000007963 -0.000003887 -0.000034773 16 1 0.000007734 0.000001808 -0.000006022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366513 RMS 0.000182874 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 = 0.553013218 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183110 -0.668109 -0.425111 2 1 0 -2.857679 -1.267824 0.169763 3 1 0 -1.499122 -1.260528 -1.019247 4 6 0 -2.185867 0.659320 -0.425004 5 1 0 -1.504344 1.254672 -1.019041 6 1 0 -2.862921 1.256131 0.169968 7 6 0 1.468579 0.737140 -0.231990 8 1 0 2.065691 1.189154 -1.030058 9 6 0 0.815232 1.506875 0.642108 10 1 0 0.839949 2.586224 0.611335 11 1 0 0.207840 1.117546 1.447579 12 6 0 1.471823 -0.731122 -0.231941 13 1 0 2.071383 -1.180544 -1.029638 14 6 0 0.821361 -1.503679 0.641817 15 1 0 0.211771 -1.116985 1.446898 16 1 0 0.850852 -2.582912 0.611121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805402 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.123808 3.099637 2.515205 1.082496 0.000000 6 H 2.125785 2.523961 3.099638 1.081007 1.805401 7 C 3.917505 4.785164 3.663017 3.660367 3.118583 8 H 4.676290 5.631685 4.325384 4.326957 3.570653 9 C 3.854810 4.627346 3.971756 3.296008 2.864167 10 H 4.561117 5.359209 4.788272 3.733968 3.150693 11 H 3.523091 4.089035 3.828078 3.073495 3.005759 12 C 3.660576 4.381096 3.118755 3.917818 3.663396 13 H 4.327673 5.073641 3.571415 4.677057 4.326223 14 C 3.295961 3.716691 2.864070 3.854879 3.971883 15 H 3.072679 3.327964 3.004934 3.522491 3.827617 16 H 3.734323 3.959477 3.151059 4.561500 4.788676 6 7 8 9 10 6 H 0.000000 7 C 4.380960 0.000000 8 H 5.073043 1.094428 0.000000 9 C 3.716799 1.335440 2.112045 0.000000 10 H 3.959191 2.127319 2.479601 1.080071 0.000000 11 H 3.328824 2.134273 3.097648 1.081335 1.804406 12 C 4.785469 1.468265 2.162667 2.490723 3.480684 13 H 5.632388 2.162667 2.369704 3.405124 4.289262 14 C 4.627432 2.490723 3.405125 3.010560 4.090060 15 H 4.088516 2.799287 3.858835 2.810069 3.847925 16 H 5.359569 3.480685 4.289263 4.090059 5.169147 11 12 13 14 15 11 H 0.000000 12 C 2.799287 0.000000 13 H 3.858835 1.094428 0.000000 14 C 2.810068 1.335440 2.112045 0.000000 15 H 2.234534 2.134273 3.097649 1.081336 0.000000 16 H 3.847923 2.127319 2.479601 1.080071 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651600 2.1194515 1.5777245 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858974871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999443930E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000330368 -0.000001701 0.000029244 2 1 -0.000084114 0.000000693 -0.000065676 3 1 0.000028194 0.000001252 0.000070054 4 6 -0.000330200 0.000000300 0.000029476 5 1 0.000028229 -0.000001147 0.000070094 6 1 -0.000084083 -0.000001036 -0.000065639 7 6 0.000260604 0.000000773 0.000052000 8 1 0.000035180 0.000000033 0.000014459 9 6 0.000087765 0.000000245 -0.000078072 10 1 0.000008080 0.000000057 -0.000005974 11 1 -0.000005664 0.000000155 -0.000016441 12 6 0.000261538 0.000000289 0.000052811 13 1 0.000035489 0.000000108 0.000014723 14 6 0.000087155 0.000000169 -0.000078478 15 1 -0.000005951 -0.000000171 -0.000016674 16 1 0.000008146 -0.000000020 -0.000005907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330368 RMS 0.000094339 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 = 0.0006569268 Magnitude of analytic gradient = 0.0006535979 Magnitude of difference = 0.0000090747 Angle between gradients (degrees)= 0.7382 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 = 0.856014311 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 = 9.92727 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198488 -0.668134 -0.424023 2 1 0 -2.900646 -1.267950 0.139603 3 1 0 -1.487111 -1.260366 -0.987121 4 6 0 -2.201236 0.659280 -0.423902 5 1 0 -1.492313 1.254555 -0.986888 6 1 0 -2.905870 1.256080 0.139834 7 6 0 1.480658 0.737169 -0.229484 8 1 0 2.085075 1.189187 -1.022100 9 6 0 0.819366 1.506893 0.638663 10 1 0 0.844470 2.586260 0.608194 11 1 0 0.204775 1.117614 1.438770 12 6 0 1.483952 -0.731102 -0.229393 13 1 0 2.090965 -1.180500 -1.021517 14 6 0 0.825463 -1.503678 0.638351 15 1 0 0.208524 -1.117061 1.437945 16 1 0 0.855416 -2.582925 0.608022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083455 1.807664 0.000000 4 C 1.327417 2.126248 2.124201 0.000000 5 H 2.124201 3.100873 2.514926 1.083455 0.000000 6 H 2.126247 2.524036 3.100872 1.081887 1.807664 7 C 3.943201 4.832448 3.656748 3.687846 3.111254 8 H 4.707043 5.678424 4.331517 4.360173 3.578159 9 C 3.868784 4.667687 3.952307 3.312330 2.837243 10 H 4.573417 5.394479 4.772612 3.748973 3.127024 11 H 3.526268 4.125820 3.795025 3.077094 2.963558 12 C 3.688118 4.432727 3.111509 3.943553 3.657156 13 H 4.361069 5.125625 3.579132 4.707964 4.332502 14 C 3.312259 3.766724 2.837139 3.868809 3.952384 15 H 3.076064 3.372743 2.962543 3.525452 3.794368 16 H 3.749384 4.007067 3.127472 4.573826 4.773031 6 7 8 9 10 6 H 0.000000 7 C 4.432527 0.000000 8 H 5.124852 1.094477 0.000000 9 C 3.766845 1.335463 2.112129 0.000000 10 H 4.006718 2.127340 2.479671 1.080088 0.000000 11 H 3.373799 2.134406 3.097827 1.081403 1.804435 12 C 4.832780 1.468275 2.162693 2.490746 3.480715 13 H 5.679262 2.162694 2.369694 3.405178 4.289310 14 C 4.667723 2.490747 3.405179 3.010578 4.090093 15 H 4.125087 2.799432 3.859022 2.810181 3.848052 16 H 5.394853 3.480714 4.289311 4.090092 5.169197 11 12 13 14 15 11 H 0.000000 12 C 2.799431 0.000000 13 H 3.859022 1.094479 0.000000 14 C 2.810178 1.335463 2.112132 0.000000 15 H 2.234679 2.134408 3.097832 1.081406 0.000000 16 H 3.848048 2.127339 2.479672 1.080088 1.804439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772503 2.0944840 1.5620597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7433127695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.716348864561E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.52D-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 -0.000316184 -0.000295590 0.000029841 2 1 0.000264035 0.000202635 -0.000337467 3 1 -0.000316503 0.000194753 0.000335136 4 6 -0.000316983 0.000294257 0.000030055 5 1 -0.000315847 -0.000196386 0.000335348 6 1 0.000264734 -0.000201242 -0.000337300 7 6 0.000228569 0.000022418 0.000068021 8 1 0.000020202 -0.000004024 0.000029318 9 6 0.000102851 -0.000025024 -0.000090266 10 1 0.000007962 -0.000001535 -0.000005486 11 1 0.000008572 0.000003262 -0.000029795 12 6 0.000229521 -0.000022188 0.000069412 13 1 0.000020073 0.000004368 0.000030273 14 6 0.000102255 0.000026089 -0.000091036 15 1 0.000008753 -0.000003420 -0.000030716 16 1 0.000007991 0.000001629 -0.000005340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337467 RMS 0.000175913 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 = 0.580015940 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197933 -0.668133 -0.423926 2 1 0 -2.900966 -1.267936 0.136938 3 1 0 -1.485706 -1.260348 -0.984317 4 6 0 -2.200681 0.659282 -0.423806 5 1 0 -1.490909 1.254542 -0.984084 6 1 0 -2.906190 1.256067 0.137169 7 6 0 1.480117 0.737169 -0.229701 8 1 0 2.084071 1.189187 -1.022624 9 6 0 0.819315 1.506893 0.638771 10 1 0 0.844385 2.586261 0.608275 11 1 0 0.205223 1.117618 1.439221 12 6 0 1.483409 -0.731103 -0.229611 13 1 0 2.089950 -1.180504 -1.022047 14 6 0 0.825414 -1.503678 0.638461 15 1 0 0.208982 -1.117063 1.438402 16 1 0 0.855329 -2.582927 0.608102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805612 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.123756 3.099652 2.514895 1.082600 0.000000 6 H 2.125794 2.524008 3.099653 1.081013 1.805611 7 C 3.942163 4.832055 3.654535 3.686735 3.108659 8 H 4.705702 5.677379 4.329549 4.358725 3.575785 9 C 3.868313 4.668190 3.950336 3.311780 2.834514 10 H 4.572987 5.394872 4.770961 3.748448 3.124528 11 H 3.526384 4.127374 3.793086 3.077225 2.961084 12 C 3.687004 4.432301 3.108911 3.942512 3.654939 13 H 4.359612 5.124465 3.576747 4.706614 4.330524 14 C 3.311710 3.767361 2.834412 3.868340 3.950415 15 H 3.076206 3.374663 2.960079 3.525577 3.792436 16 H 3.748856 4.007611 3.124973 4.573395 4.771378 6 7 8 9 10 6 H 0.000000 7 C 4.432104 0.000000 8 H 5.123700 1.094444 0.000000 9 C 3.767480 1.335432 2.112056 0.000000 10 H 4.007265 2.127322 2.479611 1.080090 0.000000 11 H 3.375708 2.134337 3.097720 1.081371 1.804414 12 C 4.832386 1.468276 2.162679 2.490730 3.480705 13 H 5.678211 2.162678 2.369698 3.405133 4.289277 14 C 4.668228 2.490730 3.405135 3.010577 4.090094 15 H 4.126651 2.799380 3.858937 2.810170 3.848045 16 H 5.395245 3.480705 4.289280 4.090093 5.169199 11 12 13 14 15 11 H 0.000000 12 C 2.799380 0.000000 13 H 3.858937 1.094444 0.000000 14 C 2.810168 1.335432 2.112056 0.000000 15 H 2.234683 2.134337 3.097721 1.081372 0.000000 16 H 3.848041 2.127322 2.479610 1.080089 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773705 2.0954928 1.5626040 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572368738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330654271E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320235 -0.000001860 0.000021279 2 1 -0.000074676 0.000000841 -0.000062817 3 1 0.000020447 0.000001274 0.000065758 4 6 -0.000319991 0.000000495 0.000021642 5 1 0.000020496 -0.000001202 0.000065820 6 1 -0.000074633 -0.000001145 -0.000062759 7 6 0.000244238 0.000000740 0.000048901 8 1 0.000032054 0.000000031 0.000013038 9 6 0.000092821 0.000000332 -0.000067204 10 1 0.000008330 0.000000063 -0.000005224 11 1 -0.000003424 0.000000178 -0.000014307 12 6 0.000245385 0.000000249 0.000049909 13 1 0.000032430 0.000000097 0.000013363 14 6 0.000092113 0.000000113 -0.000067672 15 1 -0.000003769 -0.000000183 -0.000014590 16 1 0.000008415 -0.000000023 -0.000005137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320235 RMS 0.000089955 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 = 0.0006264975 Magnitude of analytic gradient = 0.0006232261 Magnitude of difference = 0.0000093251 Angle between gradients (degrees)= 0.8007 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 = 0.872954111 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 = 10.18834 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213970 -0.668160 -0.423200 2 1 0 -2.941932 -1.268050 0.106479 3 1 0 -1.477029 -1.260213 -0.952661 4 6 0 -2.216703 0.659240 -0.423057 5 1 0 -1.482201 1.254437 -0.952383 6 1 0 -2.947128 1.256011 0.106751 7 6 0 1.492230 0.737199 -0.227188 8 1 0 2.102890 1.189222 -1.015016 9 6 0 0.824073 1.506913 0.635676 10 1 0 0.849454 2.586298 0.605414 11 1 0 0.203421 1.117698 1.431156 12 6 0 1.495588 -0.731084 -0.227040 13 1 0 2.109030 -1.180465 -1.014222 14 6 0 0.830132 -1.503676 0.635339 15 1 0 0.206941 -1.117144 1.430148 16 1 0 0.860456 -2.582939 0.605301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083484 1.807699 0.000000 4 C 1.327404 2.126220 2.124123 0.000000 5 H 2.124124 3.100797 2.514656 1.083484 0.000000 6 H 2.126219 2.524066 3.100795 1.081828 1.807699 7 C 3.968548 4.877924 3.651364 3.714919 3.104945 8 H 4.736602 5.722426 4.338138 4.392059 3.586232 9 C 3.883538 4.707787 3.933812 3.329532 2.811508 10 H 4.586296 5.429506 4.757706 3.764654 3.104384 11 H 3.531530 4.164109 3.763105 3.083065 2.922547 12 C 3.715274 4.482315 3.105311 3.968946 3.651801 13 H 4.393187 5.174539 3.587474 4.737716 4.339299 14 C 3.329436 3.816239 2.811407 3.883505 3.933820 15 H 3.081768 3.419104 2.921302 3.530434 3.762188 16 H 3.765141 4.054123 3.104946 4.586737 4.758139 6 7 8 9 10 6 H 0.000000 7 C 4.482028 0.000000 8 H 5.173539 1.094488 0.000000 9 C 3.816369 1.335450 2.112128 0.000000 10 H 4.053685 2.127335 2.479661 1.080107 0.000000 11 H 3.420400 2.134458 3.097880 1.081428 1.804437 12 C 4.878288 1.468287 2.162706 2.490752 3.480732 13 H 5.723437 2.162706 2.369695 3.405184 4.289319 14 C 4.707757 2.490752 3.405185 3.010595 4.090129 15 H 4.163100 2.799521 3.859116 2.810287 3.848180 16 H 5.429898 3.480732 4.289320 4.090127 5.169249 11 12 13 14 15 11 H 0.000000 12 C 2.799519 0.000000 13 H 3.859116 1.094490 0.000000 14 C 2.810284 1.335451 2.112131 0.000000 15 H 2.234846 2.134462 3.097885 1.081432 0.000000 16 H 3.848175 2.127335 2.479662 1.080107 1.804442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889017 2.0697651 1.5465894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063968565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.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) = 0.715726696062E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305950 -0.000273615 0.000020079 2 1 0.000260255 0.000187835 -0.000297367 3 1 -0.000310035 0.000179647 0.000293739 4 6 -0.000306445 0.000272313 0.000020386 5 1 -0.000309543 -0.000181387 0.000294052 6 1 0.000260798 -0.000186330 -0.000297106 7 6 0.000212223 0.000019143 0.000061379 8 1 0.000018468 -0.000003350 0.000025082 9 6 0.000107043 -0.000021343 -0.000074587 10 1 0.000008317 -0.000001307 -0.000004612 11 1 0.000009116 0.000002651 -0.000024675 12 6 0.000213375 -0.000019133 0.000063108 13 1 0.000018319 0.000003745 0.000026251 14 6 0.000106373 0.000022565 -0.000075507 15 1 0.000009327 -0.000002847 -0.000025791 16 1 0.000008358 0.000001412 -0.000004429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310035 RMS 0.000163769 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 = 0.587907826 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213429 -0.668160 -0.423091 2 1 0 -2.942229 -1.268036 0.103789 3 1 0 -1.475678 -1.260200 -0.949812 4 6 0 -2.216163 0.659242 -0.422948 5 1 0 -1.480850 1.254428 -0.949534 6 1 0 -2.947426 1.255998 0.104061 7 6 0 1.491716 0.737198 -0.227402 8 1 0 2.101948 1.189221 -1.015524 9 6 0 0.824012 1.506914 0.635770 10 1 0 0.849360 2.586300 0.605480 11 1 0 0.203825 1.117704 1.431579 12 6 0 1.495072 -0.731085 -0.227256 13 1 0 2.108075 -1.180468 -1.014737 14 6 0 0.830073 -1.503677 0.635434 15 1 0 0.207357 -1.117148 1.430579 16 1 0 0.860359 -2.582942 0.605364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805799 0.000000 4 C 1.327404 2.125800 2.123714 0.000000 5 H 2.123713 3.099668 2.514634 1.082693 0.000000 6 H 2.125800 2.524039 3.099669 1.081019 1.805799 7 C 3.967547 4.877553 3.649233 3.713850 3.102443 8 H 4.735327 5.721425 4.336288 4.390684 3.583999 9 C 3.883064 4.708283 3.931865 3.328978 2.808795 10 H 4.585863 5.429894 4.756080 3.764126 3.101907 11 H 3.531604 4.165626 3.761140 3.083148 2.920021 12 C 3.714201 4.481913 3.102805 3.967942 3.649666 13 H 4.391800 5.173427 3.585228 4.736431 4.337437 14 C 3.328884 3.816862 2.808696 3.883033 3.931874 15 H 3.081864 3.420970 2.918789 3.530520 3.760233 16 H 3.764610 4.054656 3.102464 4.586302 4.756509 6 7 8 9 10 6 H 0.000000 7 C 4.481630 0.000000 8 H 5.172437 1.094460 0.000000 9 C 3.816991 1.335424 2.112065 0.000000 10 H 4.054221 2.127320 2.479608 1.080108 0.000000 11 H 3.422253 2.134401 3.097789 1.081402 1.804420 12 C 4.877915 1.468288 2.162693 2.490738 3.480724 13 H 5.722427 2.162693 2.369698 3.405145 4.289290 14 C 4.708255 2.490739 3.405148 3.010597 4.090133 15 H 4.164628 2.799478 3.859045 2.810282 3.848179 16 H 5.430285 3.480724 4.289293 4.090131 5.169254 11 12 13 14 15 11 H 0.000000 12 C 2.799477 0.000000 13 H 3.859045 1.094461 0.000000 14 C 2.810279 1.335424 2.112065 0.000000 15 H 2.234854 2.134401 3.097790 1.081404 0.000000 16 H 3.848174 2.127320 2.479608 1.080108 1.804423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890245 2.0707291 1.5471097 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196807692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715711186520E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309585 -0.000001932 0.000011569 2 1 -0.000064957 0.000000914 -0.000057809 3 1 0.000012544 0.000001217 0.000059097 4 6 -0.000309241 0.000000596 0.000012106 5 1 0.000012609 -0.000001181 0.000059189 6 1 -0.000064896 -0.000001176 -0.000057723 7 6 0.000225939 0.000000680 0.000044963 8 1 0.000028545 0.000000033 0.000011302 9 6 0.000099121 0.000000349 -0.000053905 10 1 0.000008690 0.000000061 -0.000004263 11 1 -0.000000894 0.000000180 -0.000011753 12 6 0.000227361 0.000000231 0.000046225 13 1 0.000029010 0.000000079 0.000011707 14 6 0.000098274 0.000000140 -0.000054452 15 1 -0.000001316 -0.000000173 -0.000012102 16 1 0.000008796 -0.000000018 -0.000004151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309585 RMS 0.000085248 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 = 0.0005934070 Magnitude of analytic gradient = 0.0005906178 Magnitude of difference = 0.0000087789 Angle between gradients (degrees)= 0.8056 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869017738 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44935 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230218 -0.668190 -0.422817 2 1 0 -2.981144 -1.268136 0.073541 3 1 0 -1.470555 -1.260097 -0.919298 4 6 0 -2.232929 0.659199 -0.422640 5 1 0 -1.475682 1.254338 -0.918951 6 1 0 -2.986299 1.255938 0.073879 7 6 0 1.503815 0.737228 -0.224921 8 1 0 2.119988 1.189258 -1.008456 9 6 0 0.829529 1.506934 0.633149 10 1 0 0.855103 2.586336 0.603019 11 1 0 0.203575 1.117789 1.424523 12 6 0 1.507261 -0.731067 -0.224697 13 1 0 2.126470 -1.180436 -1.007371 14 6 0 0.835536 -1.503669 0.632779 15 1 0 0.206786 -1.117225 1.423266 16 1 0 0.866183 -2.582949 0.602987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081756 0.000000 3 H 1.083483 1.807671 0.000000 4 C 1.327391 2.126180 2.124048 0.000000 5 H 2.124050 3.100699 2.514441 1.083484 0.000000 6 H 2.126178 2.524079 3.100695 1.081755 1.807671 7 C 3.994668 4.921933 3.649431 3.742785 3.102658 8 H 4.766276 5.764638 4.347331 4.424029 3.597373 9 C 3.899780 4.747147 3.918793 3.348432 2.790487 10 H 4.600379 5.463890 4.745649 3.781769 3.085963 11 H 3.539172 4.202408 3.735044 3.091742 2.886247 12 C 3.743255 4.530251 3.103181 3.995127 3.649900 13 H 4.425475 5.221473 3.598985 4.767654 4.348729 14 C 3.348307 3.864618 2.790399 3.899665 3.918699 15 H 3.090088 3.465174 2.884699 3.537691 3.733764 16 H 3.782364 4.100119 3.086686 4.600862 4.746093 6 7 8 9 10 6 H 0.000000 7 C 4.529841 0.000000 8 H 5.220159 1.094498 0.000000 9 C 3.864754 1.335437 2.112124 0.000000 10 H 4.099551 2.127325 2.479639 1.080126 0.000000 11 H 3.466788 2.134507 3.097924 1.081446 1.804436 12 C 4.922338 1.468299 2.162720 2.490756 3.480745 13 H 5.765884 2.162721 2.369703 3.405189 4.289324 14 C 4.747022 2.490756 3.405191 3.010609 4.090160 15 H 4.201016 2.799608 3.859207 2.810392 3.848310 16 H 5.464304 3.480744 4.289326 4.090158 5.169297 11 12 13 14 15 11 H 0.000000 12 C 2.799606 0.000000 13 H 3.859206 1.094501 0.000000 14 C 2.810387 1.335438 2.112127 0.000000 15 H 2.235017 2.134511 3.097931 1.081451 0.000000 16 H 3.848303 2.127324 2.479640 1.080126 1.804442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996988 2.0441273 1.5307129 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4586206506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157688575E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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 -0.000292567 -0.000246285 0.000009936 2 1 0.000246288 0.000169158 -0.000254257 3 1 -0.000293090 0.000161193 0.000249906 4 6 -0.000292658 0.000245014 0.000010374 5 1 -0.000292816 -0.000163049 0.000250345 6 1 0.000246619 -0.000167537 -0.000253877 7 6 0.000194420 0.000015298 0.000053405 8 1 0.000016841 -0.000002594 0.000020344 9 6 0.000109623 -0.000017076 -0.000057719 10 1 0.000008575 -0.000001057 -0.000003661 11 1 0.000009269 0.000002003 -0.000019263 12 6 0.000195854 -0.000015545 0.000055584 13 1 0.000016680 0.000003052 0.000021787 14 6 0.000108826 0.000018492 -0.000058846 15 1 0.000009504 -0.000002245 -0.000020630 16 1 0.000008633 0.000001176 -0.000003429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293090 RMS 0.000148970 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573561099 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229717 -0.668189 -0.422701 2 1 0 -2.981420 -1.268123 0.070900 3 1 0 -1.469302 -1.260090 -0.916482 4 6 0 -2.232428 0.659200 -0.422524 5 1 0 -1.474429 1.254333 -0.916134 6 1 0 -2.986574 1.255927 0.071237 7 6 0 1.503352 0.737228 -0.225121 8 1 0 2.119151 1.189257 -1.008920 9 6 0 0.829460 1.506936 0.633223 10 1 0 0.855005 2.586339 0.603063 11 1 0 0.203916 1.117797 1.424896 12 6 0 1.506794 -0.731068 -0.224899 13 1 0 2.125616 -1.180439 -1.007845 14 6 0 0.835470 -1.503671 0.632855 15 1 0 0.207141 -1.117231 1.423648 16 1 0 0.866081 -2.582952 0.603029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082772 1.805959 0.000000 4 C 1.327392 2.125801 2.123683 0.000000 5 H 2.123682 3.099684 2.514428 1.082772 0.000000 6 H 2.125801 2.524055 3.099684 1.081027 1.805959 7 C 3.993749 4.921609 3.647455 3.741805 3.100335 8 H 4.765124 5.763727 4.345669 4.422788 3.595367 9 C 3.899321 4.747627 3.916927 3.347897 2.787871 10 H 4.599962 5.464268 4.744094 3.781261 3.083580 11 H 3.539199 4.203841 3.733102 3.091770 2.883732 12 C 3.742271 4.529899 3.100854 3.994206 3.647919 13 H 4.424219 5.220459 3.596961 4.766489 4.347051 14 C 3.347775 3.865220 2.787785 3.899209 3.916834 15 H 3.090133 3.466932 2.882200 3.537733 3.731833 16 H 3.781852 4.100634 3.084298 4.600442 4.744534 6 7 8 9 10 6 H 0.000000 7 C 4.529494 0.000000 8 H 5.219158 1.094477 0.000000 9 C 3.865353 1.335416 2.112073 0.000000 10 H 4.100069 2.127312 2.479596 1.080127 0.000000 11 H 3.468530 2.134461 3.097853 1.081426 1.804423 12 C 4.922012 1.468300 2.162711 2.490746 3.480739 13 H 5.764962 2.162710 2.369705 3.405159 4.289300 14 C 4.747506 2.490747 3.405162 3.010613 4.090166 15 H 4.202465 2.799575 3.859152 2.810392 3.848313 16 H 5.464682 3.480739 4.289304 4.090163 5.169304 11 12 13 14 15 11 H 0.000000 12 C 2.799574 0.000000 13 H 3.859151 1.094477 0.000000 14 C 2.810389 1.335415 2.112073 0.000000 15 H 2.235030 2.134462 3.097854 1.081428 0.000000 16 H 3.848308 2.127312 2.479595 1.080127 1.804427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998291 2.0450071 1.5311867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4708417356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145129476E-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 -0.000295770 -0.000001891 0.000002124 2 1 -0.000055817 0.000000895 -0.000051742 3 1 0.000005780 0.000001090 0.000051488 4 6 -0.000295291 0.000000583 0.000002890 5 1 0.000005867 -0.000001089 0.000051618 6 1 -0.000055735 -0.000001117 -0.000051619 7 6 0.000205654 0.000000602 0.000040161 8 1 0.000024843 0.000000035 0.000009406 9 6 0.000104056 0.000000315 -0.000040175 10 1 0.000008950 0.000000054 -0.000003247 11 1 0.000001517 0.000000167 -0.000009104 12 6 0.000207450 0.000000224 0.000041766 13 1 0.000025431 0.000000059 0.000009918 14 6 0.000102998 0.000000224 -0.000040839 15 1 0.000000983 -0.000000144 -0.000009543 16 1 0.000009086 -0.000000008 -0.000003102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295770 RMS 0.000079956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560468 Magnitude of analytic gradient = 0.0005539503 Magnitude of difference = 0.0000076854 Angle between gradients (degrees)= 0.7633 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 = 0.854658346 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71034 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247196 -0.668223 -0.422904 2 1 0 -3.018413 -1.268210 0.041083 3 1 0 -1.467470 -1.260018 -0.887357 4 6 0 -2.249872 0.659155 -0.422672 5 1 0 -1.472530 1.254254 -0.886903 6 1 0 -3.023503 1.255862 0.041524 7 6 0 1.515344 0.737258 -0.222725 8 1 0 2.136214 1.189295 -1.002552 9 6 0 0.835756 1.506952 0.631139 10 1 0 0.861435 2.586372 0.601062 11 1 0 0.205334 1.117883 1.419012 12 6 0 1.518914 -0.731049 -0.222391 13 1 0 2.143178 -1.180415 -1.001055 14 6 0 0.841689 -1.503654 0.630725 15 1 0 0.208106 -1.117296 1.417403 16 1 0 0.872625 -2.582950 0.601149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081686 0.000000 3 H 1.083471 1.807621 0.000000 4 C 1.327381 2.126138 2.123984 0.000000 5 H 2.123987 3.100603 2.514277 1.083473 0.000000 6 H 2.126135 2.524077 3.100598 1.081684 1.807621 7 C 4.021462 4.964519 3.650757 3.771331 3.104160 8 H 4.795899 5.805057 4.358778 4.455902 3.611181 9 C 3.917522 4.785845 3.907276 3.369032 2.774255 10 H 4.615678 5.497691 4.736445 3.800320 3.071803 11 H 3.549328 4.240834 3.711068 3.103268 2.855008 12 C 3.771967 4.576603 3.104912 4.022006 3.651266 13 H 4.457800 5.266478 3.613315 4.797649 4.360503 14 C 3.368871 3.911969 2.774194 3.917288 3.907028 15 H 3.101113 3.511048 2.853041 3.547296 3.709260 16 H 3.801072 4.145165 3.072759 4.616216 4.736896 6 7 8 9 10 6 H 0.000000 7 C 4.576015 0.000000 8 H 5.264713 1.094508 0.000000 9 C 3.912105 1.335423 2.112119 0.000000 10 H 4.144404 2.127310 2.479610 1.080144 0.000000 11 H 3.513104 2.134550 3.097963 1.081457 1.804431 12 C 4.964979 1.468311 2.162738 2.490757 3.480752 13 H 5.806635 2.162739 2.369721 3.405195 4.289327 14 C 4.785582 2.490758 3.405197 3.010612 4.090181 15 H 4.238893 2.799689 3.859293 2.810486 3.848429 16 H 5.498133 3.480752 4.289329 4.090178 5.169334 11 12 13 14 15 11 H 0.000000 12 C 2.799687 0.000000 13 H 3.859292 1.094511 0.000000 14 C 2.810480 1.335424 2.112123 0.000000 15 H 2.235181 2.134556 3.097972 1.081463 0.000000 16 H 3.848420 2.127309 2.479610 1.080144 1.804439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094822 2.0176900 1.5145035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999815757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714643079534E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-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=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-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 -0.000274741 -0.000219608 0.000001196 2 1 0.000229090 0.000150823 -0.000214818 3 1 -0.000272472 0.000143358 0.000210183 4 6 -0.000274310 0.000218365 0.000001818 5 1 -0.000272476 -0.000145395 0.000210785 6 1 0.000229148 -0.000149021 -0.000214282 7 6 0.000175232 0.000011402 0.000044695 8 1 0.000015233 -0.000001852 0.000015624 9 6 0.000109260 -0.000012770 -0.000041758 10 1 0.000008601 -0.000000808 -0.000002765 11 1 0.000009048 0.000001397 -0.000014134 12 6 0.000177089 -0.000011964 0.000047510 13 1 0.000015078 0.000002393 0.000017437 14 6 0.000108244 0.000014435 -0.000043187 15 1 0.000009291 -0.000001697 -0.000015838 16 1 0.000008683 0.000000942 -0.000002467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274741 RMS 0.000134123 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 = 0.543159456 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246742 -0.668222 -0.422787 2 1 0 -3.018655 -1.268198 0.038536 3 1 0 -1.466344 -1.260014 -0.884630 4 6 0 -2.249419 0.659156 -0.422556 5 1 0 -1.471404 1.254251 -0.884175 6 1 0 -3.023745 1.255853 0.038977 7 6 0 1.514937 0.737257 -0.222907 8 1 0 2.135489 1.189294 -1.002966 9 6 0 0.835683 1.506955 0.631196 10 1 0 0.861337 2.586376 0.601090 11 1 0 0.205612 1.117891 1.419332 12 6 0 1.518501 -0.731050 -0.222576 13 1 0 2.142433 -1.180416 -1.001481 14 6 0 0.841620 -1.503658 0.630783 15 1 0 0.208403 -1.117303 1.417735 16 1 0 0.872522 -2.582954 0.601173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082838 1.806093 0.000000 4 C 1.327381 2.125800 2.123660 0.000000 5 H 2.123659 3.099698 2.514270 1.082837 0.000000 6 H 2.125800 2.524056 3.099699 1.081036 1.806093 7 C 4.020641 4.964238 3.648973 3.770456 3.102063 8 H 4.794885 5.804239 4.357329 4.454811 3.609433 9 C 3.917093 4.786297 3.905531 3.368532 2.771797 10 H 4.615289 5.498049 4.734995 3.799846 3.069569 11 H 3.549316 4.242159 3.709193 3.103251 2.852564 12 C 3.771086 4.576297 3.102809 4.021181 3.649475 13 H 4.456690 5.265564 3.611546 4.796618 4.359035 14 C 3.368374 3.912534 2.771739 3.916862 3.905283 15 H 3.101117 3.512671 2.850618 3.547304 3.707399 16 H 3.800593 4.145649 3.070518 4.615823 4.735440 6 7 8 9 10 6 H 0.000000 7 C 4.575714 0.000000 8 H 5.263817 1.094492 0.000000 9 C 3.912667 1.335407 2.112081 0.000000 10 H 4.144891 2.127300 2.479575 1.080145 0.000000 11 H 3.514706 2.134517 3.097910 1.081443 1.804423 12 C 4.964695 1.468312 2.162731 2.490750 3.480748 13 H 5.805804 2.162730 2.369721 3.405172 4.289308 14 C 4.786040 2.490751 3.405175 3.010619 4.090189 15 H 4.240239 2.799666 3.859254 2.810490 3.848437 16 H 5.498491 3.480748 4.289313 4.090185 5.169342 11 12 13 14 15 11 H 0.000000 12 C 2.799665 0.000000 13 H 3.859253 1.094492 0.000000 14 C 2.810486 1.335407 2.112081 0.000000 15 H 2.235197 2.134518 3.097912 1.081446 0.000000 16 H 3.848430 2.127299 2.479574 1.080145 1.804428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096158 2.0184717 1.5149233 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109952634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714633021531E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000277577 -0.000001786 -0.000005614 2 1 -0.000047701 0.000000824 -0.000045711 3 1 0.000000781 0.000000938 0.000044230 4 6 -0.000276912 0.000000502 -0.000004543 5 1 0.000000897 -0.000000970 0.000044410 6 1 -0.000047590 -0.000001010 -0.000045538 7 6 0.000183835 0.000000523 0.000034677 8 1 0.000021137 0.000000036 0.000007501 9 6 0.000105979 0.000000269 -0.000027629 10 1 0.000008972 0.000000046 -0.000002313 11 1 0.000003530 0.000000149 -0.000006622 12 6 0.000186173 0.000000216 0.000036776 13 1 0.000021902 0.000000040 0.000008168 14 6 0.000104593 0.000000327 -0.000028478 15 1 0.000002833 -0.000000109 -0.000007191 16 1 0.000009148 0.000000004 -0.000002122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277577 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 = 0.0005138320 Magnitude of analytic gradient = 0.0005123654 Magnitude of difference = 0.0000065043 Angle between gradients (degrees)= 0.7076 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847952101 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 = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97138 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264762 -0.668261 -0.423437 2 1 0 -3.053981 -1.268275 0.009053 3 1 0 -1.467252 -1.259972 -0.856733 4 6 0 -2.267386 0.659109 -0.423121 5 1 0 -1.472207 1.254177 -0.856112 6 1 0 -3.058970 1.255787 0.009653 7 6 0 1.526717 0.737286 -0.220651 8 1 0 2.151414 1.189332 -0.997423 9 6 0 0.842700 1.506969 0.629661 10 1 0 0.868387 2.586405 0.599549 11 1 0 0.208687 1.117978 1.414693 12 6 0 1.530469 -0.731032 -0.220154 13 1 0 2.159092 -1.180401 -0.995315 14 6 0 0.848524 -1.503630 0.629181 15 1 0 0.210809 -1.117353 1.412562 16 1 0 0.879738 -2.582941 0.599812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081633 0.000000 3 H 1.083462 1.807585 0.000000 4 C 1.327372 2.126103 2.123936 0.000000 5 H 2.123940 3.100529 2.514154 1.083465 0.000000 6 H 2.126098 2.524067 3.100521 1.081630 1.807586 7 C 4.048703 5.005779 3.654790 3.800305 3.108782 8 H 4.825218 5.843711 4.371913 4.487399 3.626955 9 C 3.936618 4.824028 3.898872 3.391143 2.762285 10 H 4.632060 5.531023 4.729755 3.820131 3.061399 11 H 3.561926 4.279606 3.690907 3.117540 2.828517 12 C 3.801189 4.621508 3.109878 4.049369 3.655347 13 H 4.489969 5.309671 3.629864 4.827516 4.374115 14 C 3.390928 3.958471 2.762268 3.936200 3.898383 15 H 3.114647 3.556890 2.825938 3.559072 3.688303 16 H 3.821115 4.189449 3.062700 4.632674 4.730204 6 7 8 9 10 6 H 0.000000 7 C 4.620649 0.000000 8 H 5.307232 1.094517 0.000000 9 C 3.958601 1.335410 2.112115 0.000000 10 H 4.188395 2.127291 2.479575 1.080162 0.000000 11 H 3.559594 2.134590 3.097996 1.081462 1.804423 12 C 5.006316 1.468323 2.162758 2.490755 3.480755 13 H 5.845780 2.162759 2.369746 3.405201 4.289328 14 C 4.823557 2.490756 3.405203 3.010605 4.090191 15 H 4.276844 2.799765 3.859374 2.810567 3.848535 16 H 5.531504 3.480754 4.289332 4.090187 5.169359 11 12 13 14 15 11 H 0.000000 12 C 2.799762 0.000000 13 H 3.859373 1.094520 0.000000 14 C 2.810560 1.335412 2.112120 0.000000 15 H 2.235333 2.134597 3.098008 1.081470 0.000000 16 H 3.848524 2.127289 2.479576 1.080161 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182115 1.9907389 1.4981094 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1322607430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181842372E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252788 -0.000198179 -0.000005280 2 1 0.000215144 0.000136119 -0.000182855 3 1 -0.000254560 0.000129070 0.000178123 4 6 -0.000251646 0.000196953 -0.000004391 5 1 -0.000254940 -0.000131445 0.000178958 6 1 0.000214840 -0.000133990 -0.000182103 7 6 0.000155033 0.000007824 0.000035808 8 1 0.000013576 -0.000001186 0.000011260 9 6 0.000105769 -0.000008807 -0.000027898 10 1 0.000008354 -0.000000577 -0.000002006 11 1 0.000008563 0.000000875 -0.000009594 12 6 0.000157551 -0.000008784 0.000039557 13 1 0.000013459 0.000001838 0.000013593 14 6 0.000104384 0.000010807 -0.000029785 15 1 0.000008785 -0.000001249 -0.000011771 16 1 0.000008475 0.000000731 -0.000001614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254940 RMS 0.000121222 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 = 0.579984887 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264349 -0.668260 -0.423322 2 1 0 -3.054177 -1.268263 0.006597 3 1 0 -1.466250 -1.259971 -0.854098 4 6 0 -2.266974 0.659110 -0.423007 5 1 0 -1.471206 1.254175 -0.853476 6 1 0 -3.059166 1.255781 0.007198 7 6 0 1.526355 0.737286 -0.220817 8 1 0 2.150781 1.189331 -0.997794 9 6 0 0.842625 1.506973 0.629704 10 1 0 0.868291 2.586410 0.599565 11 1 0 0.208915 1.117988 1.414970 12 6 0 1.530100 -0.731033 -0.220324 13 1 0 2.158431 -1.180402 -0.995703 14 6 0 0.848454 -1.503634 0.629227 15 1 0 0.211062 -1.117362 1.412856 16 1 0 0.879636 -2.582946 0.599824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806205 0.000000 4 C 1.327372 2.125797 2.123645 0.000000 5 H 2.123644 3.099712 2.514151 1.082891 0.000000 6 H 2.125797 2.524049 3.099713 1.081046 1.806206 7 C 4.047963 5.005518 3.653186 3.799518 3.106896 8 H 4.824317 5.842957 4.370657 4.486431 3.625440 9 C 3.936216 4.824444 3.897250 3.390675 2.759990 10 H 4.631697 5.531353 4.728411 3.819689 3.059318 11 H 3.561886 4.280826 3.689110 3.117491 2.826163 12 C 3.800394 4.621223 3.107983 4.048623 3.653733 13 H 4.488975 5.308824 3.628319 4.826592 4.372832 14 C 3.390465 3.958989 2.759978 3.935803 3.896760 15 H 3.114627 3.558387 2.823613 3.559059 3.686525 16 H 3.820666 4.189891 3.060610 4.632306 4.728851 6 7 8 9 10 6 H 0.000000 7 C 4.620372 0.000000 8 H 5.306408 1.094507 0.000000 9 C 3.959115 1.335399 2.112088 0.000000 10 H 4.188842 2.127284 2.479550 1.080163 0.000000 11 H 3.561062 2.134569 3.097961 1.081453 1.804418 12 C 5.006052 1.468324 2.162753 2.490751 3.480752 13 H 5.845008 2.162752 2.369746 3.405184 4.289314 14 C 4.823981 2.490752 3.405189 3.010613 4.090200 15 H 4.278092 2.799750 3.859348 2.810575 3.848547 16 H 5.531834 3.480752 4.289320 4.090196 5.169369 11 12 13 14 15 11 H 0.000000 12 C 2.799749 0.000000 13 H 3.859347 1.094507 0.000000 14 C 2.810571 1.335399 2.112088 0.000000 15 H 2.235352 2.134570 3.097964 1.081457 0.000000 16 H 3.848538 2.127282 2.479548 1.080162 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183410 1.9914373 1.4984846 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1422332207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173542781E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255332 -0.000001694 -0.000011154 2 1 -0.000040627 0.000000759 -0.000040360 3 1 -0.000002511 0.000000807 0.000038011 4 6 -0.000254393 0.000000417 -0.000009650 5 1 -0.000002350 -0.000000875 0.000038264 6 1 -0.000040472 -0.000000907 -0.000040117 7 6 0.000161167 0.000000448 0.000028765 8 1 0.000017547 0.000000033 0.000005674 9 6 0.000104552 0.000000249 -0.000017020 10 1 0.000008719 0.000000041 -0.000001537 11 1 0.000005067 0.000000135 -0.000004425 12 6 0.000164320 0.000000205 0.000031607 13 1 0.000018581 0.000000025 0.000006575 14 6 0.000102656 0.000000420 -0.000018163 15 1 0.000004123 -0.000000077 -0.000005193 16 1 0.000008953 0.000000016 -0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255332 RMS 0.000067307 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 = 0.0004673493 Magnitude of analytic gradient = 0.0004663160 Magnitude of difference = 0.0000055988 Angle between gradients (degrees)= 0.6754 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860291072 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 = 11.23248 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282752 -0.668305 -0.424374 2 1 0 -3.088117 -1.268329 -0.022853 3 1 0 -1.469309 -1.259959 -0.827052 4 6 0 -2.285290 0.659058 -0.423924 5 1 0 -1.474095 1.254096 -0.826166 6 1 0 -3.092943 1.255717 -0.021998 7 6 0 1.537817 0.737315 -0.218759 8 1 0 2.165412 1.189366 -0.993201 9 6 0 0.850288 1.506988 0.628706 10 1 0 0.875860 2.586440 0.598448 11 1 0 0.213621 1.118080 1.411627 12 6 0 1.541853 -0.731014 -0.218006 13 1 0 2.174203 -1.180394 -0.990139 14 6 0 0.855940 -1.503596 0.628123 15 1 0 0.214726 -1.117394 1.408682 16 1 0 0.887458 -2.582921 0.598986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081601 0.000000 3 H 1.083464 1.807580 0.000000 4 C 1.327365 2.126078 2.123903 0.000000 5 H 2.123909 3.100484 2.514060 1.083469 0.000000 6 H 2.126071 2.524052 3.100472 1.081596 1.807582 7 C 4.076125 5.045815 3.660865 3.829408 3.115706 8 H 4.853934 5.880596 4.386114 4.518191 3.643914 9 C 3.956870 4.861887 3.893040 3.414508 2.753791 10 H 4.649340 5.564025 4.725109 3.840952 3.054006 11 H 3.576863 4.319046 3.674100 3.134407 2.806172 12 C 3.830681 4.665127 3.117341 4.076975 3.661484 13 H 4.521810 5.351203 3.648027 4.857083 4.389044 14 C 3.414212 4.004335 2.753847 3.956159 3.892157 15 H 3.130363 3.602894 2.802643 3.572717 3.670235 16 H 3.842297 4.233205 3.055841 4.650064 4.725536 6 7 8 9 10 6 H 0.000000 7 C 4.663839 0.000000 8 H 5.347704 1.094526 0.000000 9 C 4.004450 1.335399 2.112112 0.000000 10 H 4.231687 2.127270 2.479537 1.080178 0.000000 11 H 3.606604 2.134627 3.098026 1.081462 1.804411 12 C 5.046469 1.468335 2.162780 2.490751 3.480754 13 H 5.883431 2.162781 2.369779 3.405207 4.289329 14 C 4.861084 2.490752 3.405210 3.010590 4.090192 15 H 4.314994 2.799835 3.859451 2.810637 3.848631 16 H 5.564562 3.480753 4.289333 4.090186 5.169374 11 12 13 14 15 11 H 0.000000 12 C 2.799831 0.000000 13 H 3.859449 1.094531 0.000000 14 C 2.810630 1.335400 2.112119 0.000000 15 H 2.235476 2.134636 3.098041 1.081472 0.000000 16 H 3.848617 2.127268 2.479539 1.080178 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259077 1.9635926 1.4816912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9578986501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000001 0.000199 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713772074994E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227964 -0.000183722 -0.000009524 2 1 0.000207803 0.000126352 -0.000158760 3 1 -0.000242645 0.000119311 0.000153915 4 6 -0.000225736 0.000182478 -0.000008237 5 1 -0.000243602 -0.000122328 0.000155108 6 1 0.000206948 -0.000123607 -0.000157675 7 6 0.000134271 0.000004704 0.000027042 8 1 0.000011827 -0.000000619 0.000007352 9 6 0.000099733 -0.000005326 -0.000016377 10 1 0.000007862 -0.000000378 -0.000001412 11 1 0.000007949 0.000000447 -0.000005693 12 6 0.000137880 -0.000006171 0.000032228 13 1 0.000011830 0.000001420 0.000010442 14 6 0.000097722 0.000007797 -0.000018979 15 1 0.000008074 -0.000000914 -0.000008552 16 1 0.000008049 0.000000557 -0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243602 RMS 0.000111104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575292280 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282360 -0.668304 -0.424260 2 1 0 -3.088261 -1.268317 -0.025271 3 1 0 -1.468399 -1.259962 -0.824453 4 6 0 -2.284899 0.659059 -0.423810 5 1 0 -1.473186 1.254093 -0.823566 6 1 0 -3.093088 1.255714 -0.024415 7 6 0 1.537483 0.737314 -0.218914 8 1 0 2.164838 1.189364 -0.993544 9 6 0 0.850210 1.506993 0.628742 10 1 0 0.875765 2.586445 0.598459 11 1 0 0.213810 1.118092 1.411877 12 6 0 1.541508 -0.731015 -0.218170 13 1 0 2.173587 -1.180395 -0.990510 14 6 0 0.855868 -1.503601 0.628163 15 1 0 0.214954 -1.117404 1.408959 16 1 0 0.887354 -2.582927 0.598991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806299 0.000000 4 C 1.327366 2.125794 2.123635 0.000000 5 H 2.123633 3.099725 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806302 7 C 4.075430 5.045548 3.659387 3.828669 3.113967 8 H 4.853101 5.879864 4.384997 4.517297 3.642568 9 C 3.956479 4.862266 3.891498 3.414054 2.751604 10 H 4.648989 5.564326 4.723836 3.840527 3.052030 11 H 3.576797 4.320187 3.672348 3.134327 2.803865 12 C 3.829931 4.664832 3.115590 4.076270 3.659992 13 H 4.520878 5.350370 3.646637 4.856216 4.387887 14 C 3.413765 4.004808 2.751667 3.955776 3.890616 15 H 3.130329 3.604305 2.800380 3.572692 3.668513 16 H 3.841862 4.233605 3.053850 4.649707 4.724250 6 7 8 9 10 6 H 0.000000 7 C 4.663556 0.000000 8 H 5.346905 1.094520 0.000000 9 C 4.004916 1.335392 2.112096 0.000000 10 H 4.232093 2.127265 2.479520 1.080179 0.000000 11 H 3.607971 2.134615 3.098006 1.081457 1.804410 12 C 5.046198 1.468335 2.162777 2.490750 3.480753 13 H 5.882672 2.162775 2.369777 3.405196 4.289318 14 C 4.861474 2.490751 3.405202 3.010600 4.090203 15 H 4.316178 2.799827 3.859436 2.810649 3.848647 16 H 5.564864 3.480752 4.289326 4.090197 5.169385 11 12 13 14 15 11 H 0.000000 12 C 2.799827 0.000000 13 H 3.859434 1.094521 0.000000 14 C 2.810644 1.335391 2.112095 0.000000 15 H 2.235498 2.134617 3.098009 1.081463 0.000000 16 H 3.848634 2.127263 2.479517 1.080179 1.804419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260282 1.9642414 1.4820414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9672062986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764831418E-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 -0.000230252 -0.000001687 -0.000014749 2 1 -0.000034388 0.000000742 -0.000035844 3 1 -0.000004516 0.000000731 0.000032919 4 6 -0.000228874 0.000000374 -0.000012593 5 1 -0.000004283 -0.000000845 0.000033281 6 1 -0.000034163 -0.000000851 -0.000035495 7 6 0.000138236 0.000000383 0.000022603 8 1 0.000014105 0.000000025 0.000003939 9 6 0.000100378 0.000000280 -0.000008335 10 1 0.000008224 0.000000040 -0.000000934 11 1 0.000006204 0.000000130 -0.000002504 12 6 0.000142685 0.000000191 0.000026619 13 1 0.000015566 0.000000013 0.000005210 14 6 0.000097660 0.000000498 -0.000009960 15 1 0.000004867 -0.000000049 -0.000003588 16 1 0.000008550 0.000000026 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230252 RMS 0.000060222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004180246 Magnitude of analytic gradient = 0.0004172321 Magnitude of difference = 0.0000051496 Angle between gradients (degrees)= 0.6981 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867678849 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49363 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49363 2 -0.04144 -11.23248 3 -0.04140 -10.97138 4 -0.04135 -10.71034 5 -0.04129 -10.44935 6 -0.04123 -10.18834 7 -0.04116 -9.92727 8 -0.04109 -9.66612 9 -0.04102 -9.40491 10 -0.04094 -9.14368 11 -0.04086 -8.88248 12 -0.04078 -8.62132 13 -0.04069 -8.36020 14 -0.04060 -8.09910 15 -0.04049 -7.83797 16 -0.04037 -7.57681 17 -0.04024 -7.31561 18 -0.04008 -7.05438 19 -0.03989 -6.79312 20 -0.03967 -6.53184 21 -0.03941 -6.27056 22 -0.03910 -6.00927 23 -0.03874 -5.74797 24 -0.03832 -5.48668 25 -0.03782 -5.22538 26 -0.03724 -4.96409 27 -0.03657 -4.70280 28 -0.03578 -4.44150 29 -0.03487 -4.18021 30 -0.03382 -3.91891 31 -0.03261 -3.65761 32 -0.03122 -3.39630 33 -0.02965 -3.13499 34 -0.02788 -2.87368 35 -0.02589 -2.61237 36 -0.02368 -2.35106 37 -0.02124 -2.08976 38 -0.01858 -1.82846 39 -0.01570 -1.56718 40 -0.01264 -1.30592 41 -0.00946 -1.04469 42 -0.00628 -0.78349 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52255 48 -0.01249 0.78382 49 -0.02127 1.04509 50 -0.03114 1.30635 51 -0.04159 1.56761 52 -0.05222 1.82888 53 -0.06274 2.09016 54 -0.07290 2.35144 55 -0.08244 2.61273 56 -0.09109 2.87402 57 -0.09858 3.13529 58 -0.10461 3.39652 59 -0.10886 3.65745 60 -0.11120 3.91537 61 -0.11226 4.16573 62 -0.11300 4.42635 63 -0.11358 4.68763 64 -0.11401 4.94894 65 -0.11432 5.21027 66 -0.11452 5.47160 67 -0.11462 5.73295 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282360 -0.668304 -0.424260 2 1 0 -3.088261 -1.268317 -0.025271 3 1 0 -1.468399 -1.259962 -0.824453 4 6 0 -2.284899 0.659059 -0.423810 5 1 0 -1.473186 1.254093 -0.823566 6 1 0 -3.093088 1.255714 -0.024415 7 6 0 1.537483 0.737314 -0.218914 8 1 0 2.164838 1.189364 -0.993544 9 6 0 0.850210 1.506993 0.628742 10 1 0 0.875765 2.586445 0.598459 11 1 0 0.213810 1.118092 1.411877 12 6 0 1.541508 -0.731015 -0.218170 13 1 0 2.173587 -1.180395 -0.990510 14 6 0 0.855868 -1.503601 0.628163 15 1 0 0.214954 -1.117404 1.408959 16 1 0 0.887354 -2.582927 0.598991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806299 0.000000 4 C 1.327366 2.125794 2.123635 0.000000 5 H 2.123633 3.099725 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806302 7 C 4.075430 5.045548 3.659387 3.828669 3.113967 8 H 4.853101 5.879864 4.384997 4.517297 3.642568 9 C 3.956479 4.862266 3.891498 3.414054 2.751604 10 H 4.648989 5.564326 4.723836 3.840527 3.052030 11 H 3.576797 4.320187 3.672348 3.134327 2.803865 12 C 3.829931 4.664832 3.115590 4.076270 3.659992 13 H 4.520878 5.350370 3.646637 4.856216 4.387887 14 C 3.413765 4.004808 2.751667 3.955776 3.890616 15 H 3.130329 3.604305 2.800380 3.572692 3.668513 16 H 3.841862 4.233605 3.053850 4.649707 4.724250 6 7 8 9 10 6 H 0.000000 7 C 4.663556 0.000000 8 H 5.346905 1.094520 0.000000 9 C 4.004916 1.335392 2.112096 0.000000 10 H 4.232093 2.127265 2.479520 1.080179 0.000000 11 H 3.607971 2.134615 3.098006 1.081457 1.804410 12 C 5.046198 1.468335 2.162777 2.490750 3.480753 13 H 5.882672 2.162775 2.369777 3.405196 4.289318 14 C 4.861474 2.490751 3.405202 3.010600 4.090203 15 H 4.316178 2.799827 3.859436 2.810649 3.848647 16 H 5.564864 3.480752 4.289326 4.090197 5.169385 11 12 13 14 15 11 H 0.000000 12 C 2.799827 0.000000 13 H 3.859434 1.094521 0.000000 14 C 2.810644 1.335391 2.112095 0.000000 15 H 2.235498 2.134617 3.098009 1.081463 0.000000 16 H 3.848634 2.127263 2.479517 1.080179 1.804419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260282 1.9642414 1.4820414 ********************************************************************** 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 4.288598 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859951 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288562 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851815 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859954 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.324436 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852577 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845162 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114545 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862933 0.000000 0.000000 0.000000 14 C 0.000000 4.324455 0.000000 0.000000 15 H 0.000000 0.000000 0.845144 0.000000 16 H 0.000000 0.000000 0.000000 0.852575 Mulliken charges: 1 1 C -0.288598 2 H 0.140049 3 H 0.148188 4 C -0.288562 5 H 0.148185 6 H 0.140046 7 C -0.114548 8 H 0.137067 9 C -0.324436 10 H 0.147423 11 H 0.154838 12 C -0.114545 13 H 0.137067 14 C -0.324455 15 H 0.154856 16 H 0.147425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000362 4 C -0.000331 7 C 0.022519 9 C -0.022175 12 C 0.022523 14 C -0.022174 APT charges: 1 1 C -0.288598 2 H 0.140049 3 H 0.148188 4 C -0.288562 5 H 0.148185 6 H 0.140046 7 C -0.114548 8 H 0.137067 9 C -0.324436 10 H 0.147423 11 H 0.154838 12 C -0.114545 13 H 0.137067 14 C -0.324455 15 H 0.154856 16 H 0.147425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000362 4 C -0.000331 7 C 0.022519 9 C -0.022175 12 C 0.022523 14 C -0.022174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329672062986D+02 E-N=-2.239825043049D+02 KE=-2.079569556805D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.057 52.733 -15.583 -0.023 24.007 This type of calculation cannot be archived. "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 6 minutes 21.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 17:05:46 2017.