Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7444. 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 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.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 -0.3771 -1.41066 0.50965 C -1.25907 -0.70757 -0.28507 C -1.26146 0.70355 -0.28508 C -0.38208 1.40967 0.50974 C 1.45538 0.69308 -0.25411 C 1.45746 -0.68864 -0.25381 H -0.0627 -1.04029 1.48044 H -0.26163 -2.4809 0.40082 H -1.84421 -1.22588 -1.04423 H -1.84829 1.21985 -1.04433 H -0.06627 1.0403 1.48044 H -0.26984 2.4802 0.40068 H 1.98605 -1.24378 0.51099 H 1.29521 -1.24124 -1.17139 H 1.98209 1.25029 0.51041 H 1.29081 1.24487 -1.17174 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 -0.377101 -1.410660 0.509653 2 6 0 -1.259066 -0.707568 -0.285073 3 6 0 -1.261461 0.703551 -0.285081 4 6 0 -0.382081 1.409667 0.509739 5 6 0 1.455375 0.693083 -0.254111 6 6 0 1.457464 -0.688642 -0.253810 7 1 0 -0.062701 -1.040291 1.480444 8 1 0 -0.261634 -2.480902 0.400818 9 1 0 -1.844214 -1.225883 -1.044226 10 1 0 -1.848288 1.219845 -1.044330 11 1 0 -0.066269 1.040301 1.480438 12 1 0 -0.269841 2.480200 0.400677 13 1 0 1.986050 -1.243779 0.510985 14 1 0 1.295211 -1.241241 -1.171388 15 1 0 1.982089 1.250291 0.510413 16 1 0 1.290813 1.244867 -1.171739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379779 0.000000 3 C 2.425610 1.411121 0.000000 4 C 2.820331 2.425595 1.379727 0.000000 5 C 2.892583 3.054664 2.717033 2.114995 0.000000 6 C 2.114194 2.716776 3.054788 2.893066 1.381727 7 H 1.085567 2.158482 2.755919 2.654537 2.884063 8 H 1.081941 2.147098 3.407470 3.893957 3.667592 9 H 2.145018 1.089661 2.153745 3.390983 3.897948 10 H 3.390990 2.153735 1.089672 2.144977 3.437457 11 H 2.654477 2.755874 2.158458 1.085553 2.333371 12 H 3.893863 3.407445 2.147104 1.081912 2.568833 13 H 2.369036 3.384082 3.869385 3.556518 2.149051 14 H 2.377231 2.755847 3.332316 3.559046 2.146779 15 H 3.556183 3.869250 3.384132 2.369536 1.082777 16 H 3.558207 3.331676 2.755592 2.377625 1.083322 6 7 8 9 10 6 C 0.000000 7 H 2.332851 0.000000 8 H 2.568274 1.811222 0.000000 9 H 3.437217 3.095512 2.483502 0.000000 10 H 3.898107 3.830277 4.278020 2.445731 0.000000 11 H 2.884202 2.080595 3.688173 3.830223 3.095526 12 H 3.667901 3.688178 4.961109 4.278019 2.483553 13 H 1.082817 2.275662 2.568014 4.133996 4.815662 14 H 1.083347 2.986054 2.536209 3.142037 3.994330 15 H 2.149123 3.220076 4.355239 4.815489 4.133998 16 H 2.146817 3.753401 4.331787 3.993652 3.141785 11 12 13 14 15 11 H 0.000000 12 H 1.811252 0.000000 13 H 3.220074 4.355368 0.000000 14 H 3.753830 4.332424 1.818693 0.000000 15 H 2.276140 2.568250 2.494073 3.083503 0.000000 16 H 2.986229 2.536569 3.083549 2.486112 1.818661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3994340 3.8662354 2.4557600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0478919869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860218920 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53046 -0.51236 Alpha occ. eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01734 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153857 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268479 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280344 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280264 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850805 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865355 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862494 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862502 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850797 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862555 0.000000 0.000000 0.000000 14 H 0.000000 0.856160 0.000000 0.000000 15 H 0.000000 0.000000 0.862549 0.000000 16 H 0.000000 0.000000 0.000000 0.856159 Mulliken charges: 1 1 C -0.268364 2 C -0.153975 3 C -0.153857 4 C -0.268479 5 C -0.280344 6 C -0.280264 7 H 0.149195 8 H 0.134645 9 H 0.137506 10 H 0.137498 11 H 0.149203 12 H 0.134659 13 H 0.137445 14 H 0.143840 15 H 0.137451 16 H 0.143841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015476 2 C -0.016469 3 C -0.016359 4 C 0.015383 5 C 0.000948 6 C 0.001021 APT charges: 1 1 C -0.268364 2 C -0.153975 3 C -0.153857 4 C -0.268479 5 C -0.280344 6 C -0.280264 7 H 0.149195 8 H 0.134645 9 H 0.137506 10 H 0.137498 11 H 0.149203 12 H 0.134659 13 H 0.137445 14 H 0.143840 15 H 0.137451 16 H 0.143841 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015476 2 C -0.016469 3 C -0.016359 4 C 0.015383 5 C 0.000948 6 C 0.001021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5323 Y= 0.0004 Z= 0.1474 Tot= 0.5524 N-N= 1.440478919869D+02 E-N=-2.461457261306D+02 KE=-2.102714744786D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.495 -0.008 60.143 7.633 0.014 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045840 -0.000033989 0.000024747 2 6 -0.000015337 0.000080413 -0.000042738 3 6 -0.000027080 -0.000083389 -0.000053255 4 6 0.000085576 0.000027201 0.000014881 5 6 -0.000054884 0.000100551 0.000021370 6 6 -0.000011730 -0.000100279 0.000010058 7 1 0.000010677 0.000005076 -0.000001794 8 1 0.000002076 0.000000488 -0.000000413 9 1 -0.000006352 -0.000000127 0.000003980 10 1 -0.000007753 -0.000000583 0.000005196 11 1 0.000016566 -0.000001160 -0.000006171 12 1 -0.000008029 0.000006750 0.000007011 13 1 -0.000001564 0.000005976 0.000006034 14 1 -0.000016115 -0.000004979 0.000000371 15 1 -0.000005974 -0.000006175 0.000015631 16 1 -0.000005918 0.000004226 -0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100551 RMS 0.000034338 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 -0.367757 -1.415508 0.518443 2 6 0 -1.230798 -0.713370 -0.278560 3 6 0 -1.233212 0.709441 -0.278569 4 6 0 -0.372739 1.414538 0.518525 5 6 0 1.498177 0.685848 -0.256339 6 6 0 1.500256 -0.681268 -0.256042 7 1 0 -0.022754 -1.036317 1.475721 8 1 0 -0.240177 -2.484049 0.408521 9 1 0 -1.812344 -1.223180 -1.046654 10 1 0 -1.816404 1.217244 -1.046758 11 1 0 -0.026325 1.036459 1.475721 12 1 0 -0.248402 2.483413 0.408385 13 1 0 2.002429 -1.246428 0.519609 14 1 0 1.311794 -1.243884 -1.162877 15 1 0 1.998457 1.252992 0.519037 16 1 0 1.307408 1.247556 -1.163229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368595 0.000000 3 C 2.428920 1.422813 0.000000 4 C 2.830051 2.428910 1.368552 0.000000 5 C 2.915081 3.066857 2.731582 2.152145 0.000000 6 C 2.151373 2.731336 3.066990 2.915556 1.367119 7 H 1.085907 2.154337 2.755071 2.654318 2.877346 8 H 1.081730 2.142129 3.414175 3.902391 3.675890 9 H 2.138539 1.089986 2.158789 3.388186 3.902376 10 H 3.388187 2.158780 1.089995 2.138505 3.448708 11 H 2.654261 2.755024 2.154310 1.085896 2.333895 12 H 3.902300 3.414150 2.142133 1.081704 2.592997 13 H 2.376210 3.372682 3.864180 3.566814 2.142442 14 H 2.382684 2.743763 3.327842 3.568188 2.140191 15 H 3.566492 3.864044 3.372730 2.376692 1.083116 16 H 3.567368 3.327216 2.743527 2.383080 1.083678 6 7 8 9 10 6 C 0.000000 7 H 2.333372 0.000000 8 H 2.592445 1.811662 0.000000 9 H 3.448485 3.098374 2.485766 0.000000 10 H 3.902539 3.828657 4.278071 2.440427 0.000000 11 H 2.877506 2.072779 3.684919 3.828604 3.098380 12 H 3.676204 3.684918 4.967469 4.278070 2.485810 13 H 1.083152 2.249370 2.563851 4.123859 4.806939 14 H 1.083699 2.964170 2.532966 3.126367 3.981991 15 H 2.142503 3.200230 4.357657 4.806768 4.123852 16 H 2.140220 3.734898 4.334778 3.981329 3.126129 11 12 13 14 15 11 H 0.000000 12 H 1.811684 0.000000 13 H 3.200245 4.357789 0.000000 14 H 3.735334 4.335414 1.818720 0.000000 15 H 2.249860 2.564089 2.499423 3.087836 0.000000 16 H 2.964365 2.533349 3.087872 2.491444 1.818680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3836511 3.8275917 2.4375270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9268090509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.050006 0.000078 0.007897 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) = 0.111886506531 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.43D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010055321 -0.003862198 0.003853299 2 6 0.000137323 -0.002492130 0.000582797 3 6 0.000117839 0.002489352 0.000571372 4 6 -0.010018104 0.003819655 0.003840190 5 6 0.010406548 -0.002299737 -0.004145276 6 6 0.010450791 0.002336701 -0.004158980 7 1 0.000509338 0.000070769 -0.000622616 8 1 -0.000419081 -0.000212261 0.000279603 9 1 0.000228049 0.000163914 -0.000289952 10 1 0.000227512 -0.000163753 -0.000288734 11 1 0.000514536 -0.000065000 -0.000626200 12 1 -0.000430190 0.000218139 0.000287241 13 1 -0.000457873 -0.000015972 0.000065401 14 1 -0.000380151 -0.000027760 0.000291254 15 1 -0.000462378 0.000014417 0.000075044 16 1 -0.000368838 0.000025865 0.000285556 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450791 RMS 0.003352731 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 = 0.000023810 at pt 19 Maximum DWI gradient std dev = 0.034225240 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.26113 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384934 -1.421654 0.524204 2 6 0 -1.230212 -0.717982 -0.277211 3 6 0 -1.232645 0.714054 -0.277223 4 6 0 -0.389856 1.420612 0.524243 5 6 0 1.515453 0.680891 -0.263195 6 6 0 1.517601 -0.676242 -0.262932 7 1 0 -0.012369 -1.034247 1.467401 8 1 0 -0.249600 -2.488856 0.414266 9 1 0 -1.808643 -1.220589 -1.052608 10 1 0 -1.812739 1.214668 -1.052672 11 1 0 -0.015827 1.034447 1.467356 12 1 0 -0.257994 2.488230 0.414227 13 1 0 1.995872 -1.248461 0.522273 14 1 0 1.304905 -1.246032 -1.159647 15 1 0 1.991774 1.254980 0.521814 16 1 0 1.300661 1.249684 -1.160023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360851 0.000000 3 C 2.433546 1.432037 0.000000 4 C 2.842270 2.433538 1.360833 0.000000 5 C 2.941456 3.081512 2.748334 2.190308 0.000000 6 C 2.189717 2.748166 3.081716 2.941909 1.357134 7 H 1.085591 2.151008 2.754875 2.656760 2.875917 8 H 1.081352 2.139097 3.420989 3.913529 3.690753 9 H 2.133943 1.090155 2.162369 3.387530 3.910041 10 H 3.387530 2.162363 1.090158 2.133933 3.461944 11 H 2.656728 2.754859 2.151012 1.085580 2.337654 12 H 3.913490 3.420978 2.139100 1.081342 2.621162 13 H 2.387098 3.365740 3.861863 3.579896 2.137794 14 H 2.392018 2.735753 3.325623 3.580319 2.135647 15 H 3.579541 3.861633 3.365701 2.387384 1.082912 16 H 3.579650 3.325113 2.735667 2.392449 1.083495 6 7 8 9 10 6 C 0.000000 7 H 2.337312 0.000000 8 H 2.620528 1.811425 0.000000 9 H 3.461763 3.100285 2.488140 0.000000 10 H 3.910293 3.827495 4.279183 2.435261 0.000000 11 H 2.876065 2.068696 3.684740 3.827479 3.100309 12 H 3.691228 3.684745 4.977093 4.279189 2.488169 13 H 1.082925 2.229840 2.567565 4.117690 4.801352 14 H 1.083511 2.946429 2.537380 3.115492 3.973184 15 H 2.137822 3.186108 4.364818 4.801085 4.117639 16 H 2.135655 3.720718 4.342623 3.972601 3.115447 11 12 13 14 15 11 H 0.000000 12 H 1.811412 0.000000 13 H 3.186186 4.365140 0.000000 14 H 3.721029 4.343322 1.818323 0.000000 15 H 2.230055 2.567866 2.503445 3.090980 0.000000 16 H 2.946623 2.538043 3.090982 2.495719 1.818307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607980 3.7814708 2.4151223 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7322772189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000359 0.000000 -0.000108 Rot= 1.000000 -0.000001 0.000043 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) = 0.109556362121 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=8.39D-05 Max=6.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015312807 -0.005908872 0.005788953 2 6 0.000051666 -0.003476192 0.000853871 3 6 0.000042633 0.003475987 0.000855757 4 6 -0.015302560 0.005850799 0.005772101 5 6 0.015991799 -0.003358586 -0.006347707 6 6 0.016008942 0.003416747 -0.006363318 7 1 0.000633421 0.000051824 -0.000724375 8 1 -0.000833117 -0.000404246 0.000506454 9 1 0.000275245 0.000218944 -0.000429536 10 1 0.000274706 -0.000217527 -0.000428157 11 1 0.000634855 -0.000049571 -0.000725763 12 1 -0.000835738 0.000401970 0.000506989 13 1 -0.000433546 -0.000088208 0.000079339 14 1 -0.000379802 -0.000084463 0.000287967 15 1 -0.000436474 0.000086286 0.000080490 16 1 -0.000379221 0.000085108 0.000286935 ------------------------------------------------------------------- Cartesian Forces: Max 0.016008942 RMS 0.005106373 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 = 0.000017176 at pt 45 Maximum DWI gradient std dev = 0.020911532 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52228 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401900 -1.428169 0.530441 2 6 0 -1.230180 -0.721770 -0.276244 3 6 0 -1.232624 0.717842 -0.276255 4 6 0 -0.406815 1.427065 0.530465 5 6 0 1.533162 0.677085 -0.270206 6 6 0 1.535323 -0.672372 -0.269956 7 1 0 -0.004505 -1.033585 1.460124 8 1 0 -0.261879 -2.494506 0.421356 9 1 0 -1.805638 -1.218009 -1.058201 10 1 0 -1.809737 1.212104 -1.058248 11 1 0 -0.007949 1.033813 1.460070 12 1 0 -0.270301 2.493842 0.421320 13 1 0 1.992043 -1.250271 0.523631 14 1 0 1.300882 -1.247824 -1.157380 15 1 0 1.987917 1.256777 0.523186 16 1 0 1.296639 1.251473 -1.157755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354913 0.000000 3 C 2.438488 1.439614 0.000000 4 C 2.855239 2.438483 1.354900 0.000000 5 C 2.969444 3.097239 2.766093 2.228689 0.000000 6 C 2.228160 2.765951 3.097461 2.969884 1.349459 7 H 1.085324 2.148134 2.755137 2.660999 2.878342 8 H 1.081009 2.137018 3.427563 3.925765 3.709370 9 H 2.130360 1.090350 2.165018 3.387769 3.919172 10 H 3.387770 2.165014 1.090353 2.130353 3.475950 11 H 2.660970 2.755123 2.148136 1.085314 2.344383 12 H 3.925736 3.427554 2.137020 1.081001 2.651659 13 H 2.400553 3.361820 3.861574 3.594814 2.134349 14 H 2.404315 2.731191 3.325488 3.594451 2.132207 15 H 3.594470 3.861332 3.361761 2.400791 1.082735 16 H 3.593817 3.324991 2.731113 2.404719 1.083332 6 7 8 9 10 6 C 0.000000 7 H 2.344082 0.000000 8 H 2.651042 1.810958 0.000000 9 H 3.475784 3.101621 2.490327 0.000000 10 H 3.919449 3.826771 4.280660 2.430117 0.000000 11 H 2.878497 2.067400 3.686793 3.826758 3.101637 12 H 3.709859 3.686801 4.988356 4.280664 2.490349 13 H 1.082746 2.215892 2.576577 4.114075 4.797829 14 H 1.083342 2.932790 2.547321 3.108245 3.966991 15 H 2.134369 3.177004 4.375395 4.797542 4.114014 16 H 2.132214 3.710492 4.353726 3.966406 3.108219 11 12 13 14 15 11 H 0.000000 12 H 1.810943 0.000000 13 H 3.177093 4.375734 0.000000 14 H 3.710788 4.354420 1.817555 0.000000 15 H 2.216066 2.576870 2.507051 3.093436 0.000000 16 H 2.932973 2.547991 3.093439 2.499301 1.817540 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3354464 3.7318724 2.3909484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4989832671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000378 0.000000 -0.000092 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) = 0.106594870450 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.76D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017285284 -0.007035245 0.006931024 2 6 -0.000409764 -0.003235482 0.000643343 3 6 -0.000418366 0.003233596 0.000644591 4 6 -0.017279746 0.006971267 0.006915413 5 6 0.018564582 -0.002814142 -0.007345619 6 6 0.018581843 0.002881366 -0.007358015 7 1 0.000506579 -0.000054538 -0.000665159 8 1 -0.001225365 -0.000541188 0.000698159 9 1 0.000228975 0.000234919 -0.000447898 10 1 0.000228820 -0.000233713 -0.000446627 11 1 0.000507349 0.000056339 -0.000665649 12 1 -0.001227797 0.000537241 0.000698339 13 1 -0.000204790 -0.000099048 -0.000002193 14 1 -0.000180324 -0.000094750 0.000200494 15 1 -0.000206923 0.000098400 -0.000000842 16 1 -0.000179788 0.000094979 0.000200640 ------------------------------------------------------------------- Cartesian Forces: Max 0.018581843 RMS 0.005835461 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 = 0.000010780 at pt 45 Maximum DWI gradient std dev = 0.011187443 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78345 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418600 -1.434945 0.537045 2 6 0 -1.230637 -0.724769 -0.275629 3 6 0 -1.233088 0.720839 -0.275638 4 6 0 -0.423512 1.433778 0.537054 5 6 0 1.551146 0.674378 -0.277303 6 6 0 1.553322 -0.669600 -0.277065 7 1 0 0.000652 -1.034449 1.454195 8 1 0 -0.277372 -2.500986 0.429849 9 1 0 -1.803538 -1.215514 -1.063208 10 1 0 -1.807638 1.209621 -1.063241 11 1 0 -0.002786 1.034696 1.454136 12 1 0 -0.285820 2.500272 0.429812 13 1 0 1.991379 -1.251799 0.523595 14 1 0 1.299904 -1.249325 -1.156225 15 1 0 1.987230 1.258304 0.523164 16 1 0 1.295664 1.252979 -1.156596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350626 0.000000 3 C 2.443614 1.445610 0.000000 4 C 2.868727 2.443610 1.350617 0.000000 5 C 2.998717 3.113829 2.784622 2.266968 0.000000 6 C 2.266496 2.784505 3.114065 2.999143 1.343979 7 H 1.085050 2.145755 2.755988 2.667060 2.884824 8 H 1.080685 2.135734 3.433841 3.938937 3.731819 9 H 2.127678 1.090563 2.166828 3.388815 3.929789 10 H 3.388815 2.166824 1.090565 2.127674 3.490789 11 H 2.667036 2.755979 2.145756 1.085042 2.354233 12 H 3.938916 3.433834 2.135734 1.080679 2.684836 13 H 2.416966 3.361236 3.863582 3.611676 2.131995 14 H 2.419684 2.730246 3.327616 3.610596 2.129849 15 H 3.611344 3.863330 3.361162 2.417160 1.082538 16 H 3.609994 3.327129 2.730174 2.420063 1.083147 6 7 8 9 10 6 C 0.000000 7 H 2.353966 0.000000 8 H 2.684239 1.810335 0.000000 9 H 3.490637 3.102451 2.492155 0.000000 10 H 3.930088 3.826649 4.282480 2.425139 0.000000 11 H 2.884987 2.069147 3.691288 3.826640 3.102462 12 H 3.732318 3.691297 5.001265 4.282481 2.492171 13 H 1.082546 2.208224 2.591619 4.113472 4.796787 14 H 1.083155 2.923785 2.563217 3.105019 3.963821 15 H 2.132008 3.173331 4.389692 4.796486 4.113402 16 H 2.129853 3.704810 4.368467 3.963235 3.105008 11 12 13 14 15 11 H 0.000000 12 H 1.810320 0.000000 13 H 3.173430 4.390041 0.000000 14 H 3.705095 4.369154 1.816573 0.000000 15 H 2.208365 2.591902 2.510107 3.095314 0.000000 16 H 2.923960 2.563888 3.095316 2.502308 1.816559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080934 3.6793873 2.3652987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2288597247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000403 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000052 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) = 0.103412876745 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=3.73D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.43D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017520250 -0.007321770 0.007302873 2 6 -0.000799989 -0.002659208 0.000421795 3 6 -0.000806360 0.002656185 0.000422957 4 6 -0.017518721 0.007257554 0.007289017 5 6 0.019249549 -0.002057537 -0.007588238 6 6 0.019265523 0.002126557 -0.007598797 7 1 0.000295589 -0.000179869 -0.000529620 8 1 -0.001537568 -0.000618522 0.000828578 9 1 0.000154698 0.000228160 -0.000408033 10 1 0.000154714 -0.000227226 -0.000406950 11 1 0.000295798 0.000180925 -0.000529974 12 1 -0.001539658 0.000613380 0.000828427 13 1 0.000077691 -0.000093144 -0.000105424 14 1 0.000076535 -0.000087072 0.000088802 15 1 0.000075881 0.000093510 -0.000104354 16 1 0.000076570 0.000088077 0.000088941 ------------------------------------------------------------------- Cartesian Forces: Max 0.019265523 RMS 0.005979845 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 = 0.000006183 at pt 34 Maximum DWI gradient std dev = 0.007670028 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04464 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435024 -1.441756 0.543813 2 6 0 -1.231447 -0.727133 -0.275233 3 6 0 -1.233904 0.723200 -0.275241 4 6 0 -0.439935 1.440530 0.543810 5 6 0 1.569247 0.672461 -0.284417 6 6 0 1.571436 -0.667618 -0.284187 7 1 0 0.003290 -1.036754 1.449669 8 1 0 -0.295864 -2.508068 0.439497 9 1 0 -1.802263 -1.213118 -1.067588 10 1 0 -1.806362 1.207232 -1.067610 11 1 0 -0.000147 1.037010 1.449605 12 1 0 -0.304334 2.507291 0.439458 13 1 0 1.993710 -1.253088 0.522273 14 1 0 1.301803 -1.250571 -1.156131 15 1 0 1.989542 1.259603 0.521852 16 1 0 1.297561 1.254238 -1.156501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347521 0.000000 3 C 2.448692 1.450335 0.000000 4 C 2.882290 2.448690 1.347514 0.000000 5 C 3.028692 3.130948 2.803625 2.304930 0.000000 6 C 2.304507 2.803529 3.131196 3.029106 1.340081 7 H 1.084767 2.143764 2.757426 2.674689 2.894942 8 H 1.080402 2.134920 3.439747 3.952601 3.757452 9 H 2.125613 1.090797 2.167988 3.390337 3.941553 10 H 3.390338 2.167985 1.090799 2.125611 3.506295 11 H 2.674669 2.757420 2.143765 1.084761 2.367008 12 H 3.952587 3.439742 2.134919 1.080397 2.720460 13 H 2.436146 3.363671 3.867717 3.630244 2.130412 14 H 2.437812 2.732640 3.331898 3.628426 2.128253 15 H 3.629923 3.867458 3.363583 2.436304 1.082337 16 H 3.627851 3.331418 2.732569 2.438166 1.082963 6 7 8 9 10 6 C 0.000000 7 H 2.366770 0.000000 8 H 2.719886 1.809615 0.000000 9 H 3.506156 3.102855 2.493479 0.000000 10 H 3.941869 3.827140 4.284440 2.420353 0.000000 11 H 2.895111 2.073766 3.698018 3.827134 3.102863 12 H 3.757955 3.698028 5.015366 4.284440 2.493491 13 H 1.082344 2.206498 2.612273 4.115661 4.798067 14 H 1.082969 2.919254 2.584543 3.105554 3.963498 15 H 2.130421 3.174790 4.407403 4.797754 4.115582 16 H 2.128255 3.703498 4.386474 3.962910 3.105551 11 12 13 14 15 11 H 0.000000 12 H 1.809601 0.000000 13 H 3.174895 4.407757 0.000000 14 H 3.703776 4.387153 1.815429 0.000000 15 H 2.206611 2.612543 2.512695 3.096706 0.000000 16 H 2.919422 2.585207 3.096706 2.504813 1.815416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2799384 3.6251099 2.3387714 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9320269860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000422 0.000000 -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) = 0.100232511091 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.016870054 -0.007077322 0.007174173 2 6 -0.001058546 -0.002062527 0.000275299 3 6 -0.001062869 0.002058757 0.000276233 4 6 -0.016871131 0.007016075 0.007162234 5 6 0.018864787 -0.001416605 -0.007400868 6 6 0.018879017 0.001483725 -0.007409561 7 1 0.000089373 -0.000288567 -0.000378895 8 1 -0.001750047 -0.000642325 0.000896321 9 1 0.000082209 0.000211863 -0.000345965 10 1 0.000082331 -0.000211215 -0.000345067 11 1 0.000089186 0.000288878 -0.000379215 12 1 -0.001751850 0.000636377 0.000895995 13 1 0.000331118 -0.000081205 -0.000196811 14 1 0.000308582 -0.000073677 -0.000014057 15 1 0.000329541 0.000082444 -0.000195925 16 1 0.000308354 0.000075325 -0.000013891 ------------------------------------------------------------------- Cartesian Forces: Max 0.018879017 RMS 0.005806366 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= -0.0001602778 Current lowest Hessian eigenvalue = 0.0000212680 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003516 at pt 34 Maximum DWI gradient std dev = 0.005499936 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30587 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451183 -1.448450 0.550607 2 6 0 -1.232517 -0.728997 -0.274956 3 6 0 -1.234978 0.725060 -0.274963 4 6 0 -0.456097 1.447165 0.550594 5 6 0 1.587372 0.671093 -0.291501 6 6 0 1.589573 -0.666186 -0.291279 7 1 0 0.003737 -1.040330 1.446473 8 1 0 -0.316994 -2.515517 0.450016 9 1 0 -1.801702 -1.210814 -1.071365 10 1 0 -1.805799 1.204935 -1.071376 11 1 0 0.000297 1.040588 1.446406 12 1 0 -0.325484 2.514670 0.449972 13 1 0 1.998714 -1.254180 0.519837 14 1 0 1.306237 -1.251602 -1.156989 15 1 0 1.994528 1.260713 0.519427 16 1 0 1.301991 1.255290 -1.157356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345232 0.000000 3 C 2.453578 1.454059 0.000000 4 C 2.895619 2.453577 1.345227 0.000000 5 C 3.058973 3.148380 2.822914 2.342472 0.000000 6 C 2.342092 2.822836 3.148638 3.059374 1.337281 7 H 1.084477 2.142095 2.759413 2.683594 2.908165 8 H 1.080166 2.134343 3.445233 3.966399 3.785623 9 H 2.123951 1.091049 2.168649 3.392087 3.954186 10 H 3.392088 2.168647 1.091050 2.123949 3.522329 11 H 2.683579 2.759410 2.142095 1.084472 2.382363 12 H 3.966389 3.445229 2.134342 1.080163 2.758183 13 H 2.457780 3.368733 3.873740 3.650247 2.129354 14 H 2.458284 2.737949 3.338103 3.647602 2.127172 15 H 3.649937 3.873475 3.368633 2.457905 1.082142 16 H 3.647049 3.337627 2.737877 2.458614 1.082789 6 7 8 9 10 6 C 0.000000 7 H 2.382151 0.000000 8 H 2.757633 1.808860 0.000000 9 H 3.522201 3.102932 2.494235 0.000000 10 H 3.954516 3.828211 4.286366 2.415752 0.000000 11 H 2.908338 2.080921 3.706663 3.828208 3.102937 12 H 3.786125 3.706673 5.030194 4.286364 2.494242 13 H 1.082148 2.210050 2.637869 4.120311 4.801409 14 H 1.082794 2.918759 2.610522 3.109386 3.965686 15 H 2.129360 3.180796 4.428077 4.801086 4.120225 16 H 2.127173 3.706112 4.407238 3.965095 3.109387 11 12 13 14 15 11 H 0.000000 12 H 1.808848 0.000000 13 H 3.180906 4.428432 0.000000 14 H 3.706383 4.407906 1.814188 0.000000 15 H 2.210137 2.638122 2.514897 3.097715 0.000000 16 H 2.918918 2.611171 3.097715 2.506896 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2518489 3.5698669 2.3118047 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6170614985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000436 -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) = 0.971715902301E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-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 -0.015794087 -0.006538345 0.006758000 2 6 -0.001206331 -0.001554551 0.000204775 3 6 -0.001209063 0.001550362 0.000205424 4 6 -0.015796782 0.006481555 0.006747972 5 6 0.017907387 -0.000955420 -0.006982472 6 6 0.017919464 0.001018684 -0.006989465 7 1 -0.000076455 -0.000366888 -0.000243331 8 1 -0.001863442 -0.000624670 0.000910127 9 1 0.000023054 0.000192442 -0.000281685 10 1 0.000023242 -0.000192047 -0.000280964 11 1 -0.000076913 0.000366594 -0.000243656 12 1 -0.001864963 0.000618288 0.000909720 13 1 0.000524624 -0.000068358 -0.000262986 14 1 0.000483693 -0.000059701 -0.000094693 15 1 0.000523246 0.000070239 -0.000262250 16 1 0.000483327 0.000061813 -0.000094516 ------------------------------------------------------------------- Cartesian Forces: Max 0.017919464 RMS 0.005468318 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 = 0.000001981 at pt 34 Maximum DWI gradient std dev = 0.004123601 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56711 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467104 -1.454930 0.557345 2 6 0 -1.233790 -0.730470 -0.274727 3 6 0 -1.236253 0.726528 -0.274734 4 6 0 -0.472021 1.453589 0.557321 5 6 0 1.605479 0.670100 -0.298530 6 6 0 1.607691 -0.665130 -0.298315 7 1 0 0.002358 -1.044970 1.444465 8 1 0 -0.340322 -2.523118 0.461120 9 1 0 -1.801737 -1.208592 -1.074601 10 1 0 -1.805831 1.202716 -1.074604 11 1 0 -0.001089 1.045223 1.444393 12 1 0 -0.348829 2.522191 0.461072 13 1 0 2.006015 -1.255109 0.516488 14 1 0 1.312799 -1.252455 -1.158657 15 1 0 2.001813 1.261669 0.516086 16 1 0 1.308548 1.256171 -1.159022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343501 0.000000 3 C 2.458192 1.457000 0.000000 4 C 2.908523 2.458192 1.343497 0.000000 5 C 3.089317 3.166008 2.842392 2.379567 0.000000 6 C 2.379225 2.842330 3.166273 3.089706 1.335232 7 H 1.084179 2.140700 2.761885 2.693484 2.923952 8 H 1.079980 2.133857 3.450272 3.980050 3.815737 9 H 2.122540 1.091313 2.168928 3.393895 3.967479 10 H 3.393896 2.168926 1.091314 2.122538 3.538786 11 H 2.693472 2.761885 2.140700 1.084175 2.399908 12 H 3.980045 3.450269 2.133855 1.079978 2.797598 13 H 2.481515 3.376034 3.881395 3.671427 2.128642 14 H 2.480668 2.745709 3.345947 3.667811 2.126429 15 H 3.671126 3.881125 3.375922 2.481610 1.081958 16 H 3.667278 3.345475 2.745633 2.480975 1.082632 6 7 8 9 10 6 C 0.000000 7 H 2.399720 0.000000 8 H 2.797073 1.808126 0.000000 9 H 3.538668 3.102777 2.494424 0.000000 10 H 3.967821 3.829798 4.288124 2.411311 0.000000 11 H 2.924126 2.090195 3.716848 3.829797 3.102781 12 H 3.816236 3.716858 5.045316 4.288120 2.494428 13 H 1.081962 2.218094 2.667622 4.127070 4.806522 14 H 1.082636 2.921737 2.640278 3.115979 3.969986 15 H 2.128646 3.190657 4.451205 4.806190 4.126976 16 H 2.126429 3.712079 4.430198 3.969390 3.115982 11 12 13 14 15 11 H 0.000000 12 H 1.808115 0.000000 13 H 3.190769 4.451557 0.000000 14 H 3.712344 4.430856 1.812916 0.000000 15 H 2.218157 2.667857 2.516782 3.098439 0.000000 16 H 2.921886 2.640911 3.098439 2.508630 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2244042 3.5142340 2.2846945 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2906323822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.942923479504E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 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 -0.014533681 -0.005865243 0.006201409 2 6 -0.001283137 -0.001152948 0.000185439 3 6 -0.001284721 0.001148556 0.000185806 4 6 -0.014537300 0.005813489 0.006193151 5 6 0.016668885 -0.000641660 -0.006451229 6 6 0.016678721 0.000700155 -0.006456741 7 1 -0.000195635 -0.000413215 -0.000133880 8 1 -0.001889958 -0.000578492 0.000882895 9 1 -0.000020363 0.000172762 -0.000224472 10 1 -0.000020134 -0.000172571 -0.000223910 11 1 -0.000196273 0.000412490 -0.000134216 12 1 -0.001891208 0.000571985 0.000882472 13 1 0.000655259 -0.000056298 -0.000302861 14 1 0.000597945 -0.000047015 -0.000150892 15 1 0.000654069 0.000058601 -0.000302254 16 1 0.000597531 0.000049405 -0.000150716 ------------------------------------------------------------------- Cartesian Forces: Max 0.016678721 RMS 0.005053097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001078 at pt 34 Maximum DWI gradient std dev = 0.003255478 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 = 1.82838 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482817 -1.461144 0.563981 2 6 0 -1.235243 -0.731637 -0.274500 3 6 0 -1.237708 0.727690 -0.274507 4 6 0 -0.487738 1.459747 0.563949 5 6 0 1.623561 0.669365 -0.305493 6 6 0 1.625783 -0.664331 -0.305283 7 1 0 -0.000520 -1.050459 1.443480 8 1 0 -0.365384 -2.530682 0.472558 9 1 0 -1.802254 -1.206439 -1.077381 10 1 0 -1.806345 1.200564 -1.077378 11 1 0 -0.003976 1.050701 1.443404 12 1 0 -0.373907 2.529670 0.472504 13 1 0 2.015262 -1.255902 0.512410 14 1 0 1.321100 -1.253162 -1.160995 15 1 0 2.011045 1.262494 0.512015 16 1 0 1.316844 1.256910 -1.161358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342154 0.000000 3 C 2.462503 1.459329 0.000000 4 C 2.920895 2.462503 1.342152 0.000000 5 C 3.119596 3.183791 2.862031 2.416240 0.000000 6 C 2.415930 2.861983 3.184062 3.119974 1.333698 7 H 1.083878 2.139543 2.764766 2.704088 2.941826 8 H 1.079842 2.133381 3.454858 3.993350 3.847280 9 H 2.121287 1.091585 2.168911 3.395654 3.981289 10 H 3.395656 2.168910 1.091586 2.121286 3.555592 11 H 2.704079 2.764768 2.139544 1.083875 2.419284 12 H 3.993348 3.454857 2.133379 1.079840 2.838290 13 H 2.507026 3.385242 3.890462 3.693563 2.128156 14 H 2.504578 2.755495 3.355166 3.688794 2.125906 15 H 3.693271 3.890187 3.385119 2.507094 1.081788 16 H 3.688277 3.354695 2.755415 2.504863 1.082492 6 7 8 9 10 6 C 0.000000 7 H 2.419117 0.000000 8 H 2.837789 1.807450 0.000000 9 H 3.555482 3.102470 2.494098 0.000000 10 H 3.981641 3.831819 4.289623 2.407006 0.000000 11 H 2.941999 2.101163 3.728199 3.831820 3.102473 12 H 3.847773 3.728208 5.060359 4.289619 2.494100 13 H 1.081791 2.229905 2.700764 4.135615 4.813141 14 H 1.082495 2.927637 2.672972 3.124823 3.976013 15 H 2.128159 3.203713 4.476288 4.812802 4.135514 16 H 2.125906 3.720831 4.454820 3.975413 3.124826 11 12 13 14 15 11 H 0.000000 12 H 1.807442 0.000000 13 H 3.203824 4.476637 0.000000 14 H 3.721089 4.455467 1.811670 0.000000 15 H 2.229944 2.700980 2.518400 3.098953 0.000000 16 H 2.927776 2.673585 3.098953 2.510076 1.811663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1979569 3.4585739 2.2576209 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9574971166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.916260943583E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 -0.013217139 -0.005154157 0.005593387 2 6 -0.001320653 -0.000846646 0.000194691 3 6 -0.001321454 0.000842166 0.000194811 4 6 -0.013221184 0.005107502 0.005586691 5 6 0.015316423 -0.000431337 -0.005875724 6 6 0.015324169 0.000484747 -0.005879986 7 1 -0.000274531 -0.000431420 -0.000051039 8 1 -0.001846421 -0.000515155 0.000827483 9 1 -0.000049525 0.000153891 -0.000177365 10 1 -0.000049275 -0.000153854 -0.000176940 11 1 -0.000275281 0.000430411 -0.000051374 12 1 -0.001847415 0.000508805 0.000827080 13 1 0.000731938 -0.000045419 -0.000320737 14 1 0.000659908 -0.000036155 -0.000185450 15 1 0.000730932 0.000047958 -0.000320243 16 1 0.000659508 0.000038663 -0.000185286 ------------------------------------------------------------------- Cartesian Forces: Max 0.015324169 RMS 0.004610124 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 = 0.000000532 at pt 34 Maximum DWI gradient std dev = 0.002729019 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08967 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498351 -1.467062 0.570496 2 6 0 -1.236877 -0.732564 -0.274243 3 6 0 -1.239343 0.728612 -0.274250 4 6 0 -0.503277 1.465610 0.570457 5 6 0 1.641634 0.668810 -0.312385 6 6 0 1.643864 -0.663714 -0.312180 7 1 0 -0.004644 -1.056593 1.443369 8 1 0 -0.391728 -2.538055 0.484116 9 1 0 -1.803156 -1.204345 -1.079793 10 1 0 -1.807243 1.198470 -1.079784 11 1 0 -0.008111 1.056820 1.443288 12 1 0 -0.400265 2.536953 0.484056 13 1 0 2.026159 -1.256576 0.507759 14 1 0 1.330806 -1.253747 -1.163876 15 1 0 2.021929 1.263205 0.507371 16 1 0 1.326543 1.257531 -1.164237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341079 0.000000 3 C 2.466506 1.461178 0.000000 4 C 2.932677 2.466507 1.341077 0.000000 5 C 3.149756 3.201738 2.881849 2.452538 0.000000 6 C 2.452258 2.881813 3.202013 3.150124 1.332525 7 H 1.083577 2.138594 2.767969 2.715165 2.961405 8 H 1.079748 2.132882 3.459000 4.006149 3.879814 9 H 2.120139 1.091861 2.168665 3.397304 3.995523 10 H 3.397306 2.168664 1.091862 2.120138 3.572701 11 H 2.715158 2.767973 2.138595 1.083575 2.440204 12 H 4.006149 3.459000 2.132880 1.079746 2.879866 13 H 2.534047 3.396104 3.900771 3.716487 2.127817 14 H 2.529696 2.766961 3.365537 3.710346 2.125529 15 H 3.716202 3.900491 3.395971 2.534091 1.081633 16 H 3.709844 3.365069 2.766876 2.529961 1.082370 6 7 8 9 10 6 C 0.000000 7 H 2.440058 0.000000 8 H 2.879388 1.806857 0.000000 9 H 3.572598 3.102068 2.493336 0.000000 10 H 3.995883 3.834185 4.290814 2.402819 0.000000 11 H 2.961574 2.113415 3.740361 3.834187 3.102070 12 H 3.880299 3.740370 5.075015 4.290809 2.493335 13 H 1.081635 2.244888 2.736591 4.145685 4.821049 14 H 1.082373 2.935987 2.707849 3.135479 3.983439 15 H 2.127819 3.219403 4.502873 4.820703 4.145578 16 H 2.125529 3.731868 4.480624 3.982836 3.135481 11 12 13 14 15 11 H 0.000000 12 H 1.806850 0.000000 13 H 3.219514 4.503216 0.000000 14 H 3.732120 4.481260 1.810493 0.000000 15 H 2.244906 2.736787 2.519784 3.099317 0.000000 16 H 2.936115 2.708442 3.099316 2.511281 1.810488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1727110 3.4030955 2.2306838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6208911458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.891861025740E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-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 -0.011912915 -0.004457563 0.004983574 2 6 -0.001339127 -0.000617894 0.000217187 3 6 -0.001339421 0.000613384 0.000217108 4 6 -0.011917037 0.004415849 0.004978203 5 6 0.013944456 -0.000289967 -0.005295137 6 6 0.013950388 0.000338307 -0.005298377 7 1 -0.000322975 -0.000427103 0.000009200 8 1 -0.001750210 -0.000443742 0.000754746 9 1 -0.000067193 0.000136107 -0.000140311 10 1 -0.000066930 -0.000136177 -0.000139998 11 1 -0.000323776 0.000425922 0.000008883 12 1 -0.001750971 0.000437734 0.000754381 13 1 0.000766764 -0.000035791 -0.000322209 14 1 0.000681681 -0.000027172 -0.000202789 15 1 0.000765935 0.000038426 -0.000321817 16 1 0.000681331 0.000029681 -0.000202644 ------------------------------------------------------------------- Cartesian Forces: Max 0.013950388 RMS 0.004166944 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 = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002443480 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35096 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513734 -1.472668 0.576883 2 6 0 -1.238708 -0.733302 -0.273936 3 6 0 -1.241174 0.729344 -0.273943 4 6 0 -0.518666 1.471162 0.576838 5 6 0 1.659725 0.668384 -0.319209 6 6 0 1.661962 -0.663225 -0.319007 7 1 0 -0.009843 -1.063180 1.444012 8 1 0 -0.418922 -2.545113 0.495619 9 1 0 -1.804361 -1.202307 -1.081920 10 1 0 -1.808444 1.196430 -1.081906 11 1 0 -0.013323 1.063388 1.443926 12 1 0 -0.427472 2.543918 0.495553 13 1 0 2.038482 -1.257141 0.502656 14 1 0 1.341648 -1.254229 -1.167191 15 1 0 2.034240 1.263813 0.502274 16 1 0 1.337381 1.258052 -1.167550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340203 0.000000 3 C 2.470209 1.462648 0.000000 4 C 2.943834 2.470210 1.340202 0.000000 5 C 3.179781 3.219890 2.901893 2.488521 0.000000 6 C 2.488266 2.901867 3.220167 3.180139 1.331611 7 H 1.083281 2.137820 2.771405 2.726496 2.982401 8 H 1.079690 2.132352 3.462714 4.018334 3.912963 9 H 2.119066 1.092138 2.168244 3.398813 4.010126 10 H 3.398815 2.168243 1.092139 2.119065 3.590089 11 H 2.726491 2.771410 2.137821 1.083279 2.462470 12 H 4.018335 3.462714 2.132350 1.079689 2.921961 13 H 2.562375 3.408442 3.912208 3.740073 2.127572 14 H 2.555769 2.779840 3.376896 3.732313 2.125250 15 H 3.739795 3.911925 3.408300 2.562397 1.081494 16 H 3.731823 3.376429 2.779750 2.556015 1.082265 6 7 8 9 10 6 C 0.000000 7 H 2.462342 0.000000 8 H 2.921506 1.806355 0.000000 9 H 3.589992 3.101610 2.492227 0.000000 10 H 4.010492 3.836804 4.291678 2.398741 0.000000 11 H 2.982566 2.126570 3.753009 3.836807 3.101611 12 H 3.913439 3.753018 5.089038 4.291672 2.492225 13 H 1.081496 2.262610 2.774483 4.157082 4.830081 14 H 1.082267 2.946423 2.744253 3.147593 3.992002 15 H 2.127573 3.237289 4.530559 4.829728 4.156968 16 H 2.125249 3.744781 4.507194 3.991396 3.147594 11 12 13 14 15 11 H 0.000000 12 H 1.806350 0.000000 13 H 3.237398 4.530897 0.000000 14 H 3.745027 4.507818 1.809413 0.000000 15 H 2.262607 2.774660 2.520957 3.099569 0.000000 16 H 2.946541 2.744826 3.099569 2.512285 1.809408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487835 3.3479042 2.2039324 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2829467075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.869745957507E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010657228 -0.003801300 0.004398044 2 6 -0.001349958 -0.000449511 0.000243511 3 6 -0.001349941 0.000444977 0.000243278 4 6 -0.010661156 0.003764267 0.004393798 5 6 0.012605644 -0.000194108 -0.004731448 6 6 0.012610070 0.000237570 -0.004733863 7 1 -0.000350024 -0.000405907 0.000051916 8 1 -0.001617204 -0.000370988 0.000673034 9 1 -0.000076184 0.000119382 -0.000111949 10 1 -0.000075921 -0.000119523 -0.000111730 11 1 -0.000350838 0.000404640 0.000051612 12 1 -0.001617757 0.000365440 0.000672721 13 1 0.000770992 -0.000027450 -0.000312423 14 1 0.000674732 -0.000019941 -0.000207253 15 1 0.000770327 0.000030082 -0.000312119 16 1 0.000674447 0.000022370 -0.000207130 ------------------------------------------------------------------- Cartesian Forces: Max 0.012610070 RMS 0.003738620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327390 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61226 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528985 -1.477948 0.583142 2 6 0 -1.240768 -0.733891 -0.273564 3 6 0 -1.243234 0.729926 -0.273571 4 6 0 -0.533923 1.476389 0.583090 5 6 0 1.677870 0.668053 -0.325967 6 6 0 1.680112 -0.662832 -0.325769 7 1 0 -0.016017 -1.070042 1.445322 8 1 0 -0.446560 -2.551757 0.506921 9 1 0 -1.805804 -1.200326 -1.083835 10 1 0 -1.809882 1.194446 -1.083818 11 1 0 -0.019511 1.070228 1.445232 12 1 0 -0.455120 2.550468 0.506851 13 1 0 2.052062 -1.257607 0.497191 14 1 0 1.353422 -1.254625 -1.170849 15 1 0 2.047810 1.264325 0.496814 16 1 0 1.349150 1.258491 -1.171207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339477 0.000000 3 C 2.473623 1.463819 0.000000 4 C 2.954340 2.473625 1.339476 0.000000 5 C 3.209674 3.238308 2.922228 2.524246 0.000000 6 C 2.524013 2.922210 3.238587 3.210021 1.330886 7 H 1.082995 2.137190 2.774984 2.737879 3.004612 8 H 1.079663 2.131798 3.466021 4.029813 3.946401 9 H 2.118054 1.092414 2.167692 3.400165 4.025070 10 H 3.400167 2.167691 1.092414 2.118053 3.607747 11 H 2.737875 2.774990 2.137191 1.082993 2.485959 12 H 4.029815 3.466021 2.131796 1.079662 2.964240 13 H 2.591861 3.422144 3.924708 3.764230 2.127387 14 H 2.582599 2.793941 3.389126 3.754572 2.125037 15 H 3.763959 3.924422 3.421994 2.591864 1.081372 16 H 3.754094 3.388661 2.793847 2.582828 1.082175 6 7 8 9 10 6 C 0.000000 7 H 2.485847 0.000000 8 H 2.963806 1.805946 0.000000 9 H 3.607655 3.101120 2.490867 0.000000 10 H 4.025441 3.839584 4.292218 2.394776 0.000000 11 H 3.004772 2.140273 3.765843 3.839588 3.101121 12 H 3.946868 3.765851 5.102233 4.292213 2.490864 13 H 1.081373 2.282780 2.813900 4.169659 4.840120 14 H 1.082177 2.958680 2.781619 3.160890 4.001502 15 H 2.127387 3.257042 4.558999 4.839762 4.169540 16 H 2.125036 3.759251 4.534168 4.000893 3.160889 11 12 13 14 15 11 H 0.000000 12 H 1.805942 0.000000 13 H 3.257147 4.559330 0.000000 14 H 3.759490 4.534781 1.808443 0.000000 15 H 2.282758 2.814058 2.521935 3.099739 0.000000 16 H 2.958787 2.782171 3.099739 2.513119 1.808439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262470 3.2930398 2.1773857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9450490391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.849867958735E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-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=2.89D-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 -0.009468762 -0.003196401 0.003849777 2 6 -0.001358514 -0.000326808 0.000268078 3 6 -0.001358294 0.000322283 0.000267769 4 6 -0.009472352 0.003163680 0.003846402 5 6 0.011328752 -0.000128525 -0.004196587 6 6 0.011331971 0.000167391 -0.004198354 7 1 -0.000362539 -0.000372782 0.000081660 8 1 -0.001461046 -0.000301563 0.000588435 9 1 -0.000079047 0.000103595 -0.000090624 10 1 -0.000078790 -0.000103774 -0.000090475 11 1 -0.000363315 0.000371475 0.000081404 12 1 -0.001461426 0.000296570 0.000588167 13 1 0.000753688 -0.000020410 -0.000295438 14 1 0.000648361 -0.000014272 -0.000202551 15 1 0.000753172 0.000022972 -0.000295207 16 1 0.000648142 0.000016569 -0.000202456 ------------------------------------------------------------------- Cartesian Forces: Max 0.011331971 RMS 0.003333181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320863 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87356 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544118 -1.482884 0.589272 2 6 0 -1.243097 -0.734361 -0.273115 3 6 0 -1.245562 0.730389 -0.273123 4 6 0 -0.549062 1.481273 0.589215 5 6 0 1.696103 0.667793 -0.332664 6 6 0 1.698350 -0.662509 -0.332468 7 1 0 -0.023124 -1.077009 1.447245 8 1 0 -0.474259 -2.557914 0.517903 9 1 0 -1.807433 -1.198411 -1.085605 10 1 0 -1.811506 1.192526 -1.085585 11 1 0 -0.026633 1.077169 1.447150 12 1 0 -0.482828 2.556530 0.517828 13 1 0 2.066780 -1.257981 0.491431 14 1 0 1.365971 -1.254950 -1.174773 15 1 0 2.062519 1.264749 0.491058 16 1 0 1.361695 1.258860 -1.175129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338869 0.000000 3 C 2.476757 1.464752 0.000000 4 C 2.964161 2.476758 1.338868 0.000000 5 C 3.239440 3.257067 2.942934 2.559761 0.000000 6 C 2.559548 2.942923 3.257347 3.239778 1.330304 7 H 1.082722 2.136675 2.778616 2.749115 3.027896 8 H 1.079658 2.131235 3.468943 4.040508 3.979839 9 H 2.117098 1.092684 2.167047 3.401357 4.040347 10 H 3.401358 2.167047 1.092684 2.117096 3.625681 11 H 2.749112 2.778621 2.136676 1.082720 2.510606 12 H 4.040511 3.468943 2.131234 1.079658 3.006394 13 H 2.622393 3.437149 3.938244 3.788892 2.127237 14 H 2.610029 2.809134 3.402154 3.777025 2.124871 15 H 3.788627 3.937957 3.436992 2.622379 1.081266 16 H 3.776559 3.401691 2.809037 2.610243 1.082098 6 7 8 9 10 6 C 0.000000 7 H 2.510510 0.000000 8 H 3.005980 1.805624 0.000000 9 H 3.625592 3.100617 2.489345 0.000000 10 H 4.040722 3.842438 4.292459 2.390941 0.000000 11 H 3.028050 2.154181 3.778583 3.842442 3.100617 12 H 3.980296 3.778591 5.114451 4.292453 2.489342 13 H 1.081266 2.305218 2.854366 4.183314 4.851089 14 H 1.082099 2.972579 2.819452 3.175160 4.011790 15 H 2.127238 3.278419 4.587888 4.850727 4.183192 16 H 2.124871 3.775030 4.561233 4.011180 3.175157 11 12 13 14 15 11 H 0.000000 12 H 1.805620 0.000000 13 H 3.278521 4.588212 0.000000 14 H 3.775262 4.561835 1.807589 0.000000 15 H 2.305179 2.854507 2.522734 3.099848 0.000000 16 H 2.972677 2.819985 3.099848 2.513814 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051569 3.2385046 2.1510480 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6081094909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.832133986908E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.22D-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 -0.008356887 -0.002646340 0.003344607 2 6 -0.001366375 -0.000238003 0.000287597 3 6 -0.001366050 0.000233466 0.000287237 4 6 -0.008359999 0.002617608 0.003341956 5 6 0.010128810 -0.000083382 -0.003696716 6 6 0.010131085 0.000117980 -0.003697977 7 1 -0.000365062 -0.000331831 0.000101904 8 1 -0.001293053 -0.000238482 0.000505278 9 1 -0.000077803 0.000088650 -0.000074659 10 1 -0.000077559 -0.000088847 -0.000074564 11 1 -0.000365776 0.000330524 0.000101688 12 1 -0.001293288 0.000234079 0.000505054 13 1 0.000721675 -0.000014650 -0.000274210 14 1 0.000609577 -0.000009935 -0.000191613 15 1 0.000721286 0.000017094 -0.000274041 16 1 0.000609420 0.000012069 -0.000191541 ------------------------------------------------------------------- Cartesian Forces: Max 0.010131085 RMS 0.002954732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372453 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13486 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559137 -1.487455 0.595275 2 6 0 -1.245745 -0.734738 -0.272583 3 6 0 -1.248209 0.730757 -0.272591 4 6 0 -0.564085 1.485792 0.595213 5 6 0 1.714463 0.667588 -0.339300 6 6 0 1.716713 -0.662242 -0.339106 7 1 0 -0.031156 -1.083913 1.449747 8 1 0 -0.501662 -2.563523 0.528463 9 1 0 -1.809212 -1.196576 -1.087283 10 1 0 -1.813280 1.190687 -1.087262 11 1 0 -0.034680 1.084044 1.449647 12 1 0 -0.510238 2.562047 0.528383 13 1 0 2.082551 -1.258271 0.485425 14 1 0 1.379175 -1.255217 -1.178896 15 1 0 2.078283 1.265093 0.485056 16 1 0 1.374896 1.259173 -1.179251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338354 0.000000 3 C 2.479612 1.465497 0.000000 4 C 2.973252 2.479614 1.338353 0.000000 5 C 3.269082 3.276248 2.964096 2.595102 0.000000 6 C 2.594906 2.964091 3.276527 3.269410 1.329832 7 H 1.082466 2.136251 2.782210 2.760004 3.052152 8 H 1.079671 2.130679 3.471499 4.050347 4.013017 9 H 2.116200 1.092944 2.166347 3.402387 4.055968 10 H 3.402388 2.166346 1.092945 2.116199 3.643906 11 H 2.760002 2.782215 2.136252 1.082465 2.536389 12 H 4.050350 3.471499 2.130677 1.079671 3.048137 13 H 2.653885 3.453435 3.952820 3.814003 2.127109 14 H 2.637929 2.825333 3.415937 3.799586 2.124740 15 H 3.813745 3.952530 3.453273 2.653856 1.081175 16 H 3.799130 3.415477 2.825232 2.638129 1.082033 6 7 8 9 10 6 C 0.000000 7 H 2.536306 0.000000 8 H 3.047742 1.805377 0.000000 9 H 3.643821 3.100112 2.487744 0.000000 10 H 4.056344 3.845280 4.292435 2.387266 0.000000 11 H 3.052299 2.167959 3.790963 3.845284 3.100113 12 H 4.013463 3.790969 5.125577 4.292430 2.487741 13 H 1.081175 2.329823 2.895460 4.197980 4.862945 14 H 1.082034 2.987999 2.857321 3.190242 4.022762 15 H 2.127110 3.301240 4.616958 4.862579 4.197854 16 H 2.124739 3.791920 4.588111 4.022152 3.190238 11 12 13 14 15 11 H 0.000000 12 H 1.805374 0.000000 13 H 3.301337 4.617275 0.000000 14 H 3.792145 4.588702 1.806851 0.000000 15 H 2.329769 2.895583 2.523367 3.099911 0.000000 16 H 2.988089 2.857835 3.099910 2.514394 1.806849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855674 3.1842832 2.1249180 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2727716381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.816421558470E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-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 -0.007325971 -0.002151373 0.002884748 2 6 -0.001372704 -0.000173870 0.000300080 3 6 -0.001372323 0.000169321 0.000299702 4 6 -0.007328532 0.002126294 0.002882676 5 6 0.009012866 -0.000052270 -0.003234665 6 6 0.009014421 0.000082939 -0.003235538 7 1 -0.000360333 -0.000286420 0.000114968 8 1 -0.001122410 -0.000183459 0.000426646 9 1 -0.000074111 0.000074507 -0.000062570 10 1 -0.000073886 -0.000074708 -0.000062516 11 1 -0.000360963 0.000285138 0.000114789 12 1 -0.001122528 0.000179649 0.000426461 13 1 0.000679950 -0.000010088 -0.000250803 14 1 0.000563480 -0.000006685 -0.000176672 15 1 0.000679668 0.000012385 -0.000250683 16 1 0.000563376 0.000008640 -0.000176622 ------------------------------------------------------------------- Cartesian Forces: Max 0.009014421 RMS 0.002605182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440808 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39616 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574035 -1.491632 0.601148 2 6 0 -1.248766 -0.735039 -0.271964 3 6 0 -1.251229 0.731049 -0.271973 4 6 0 -0.578988 1.489919 0.601083 5 6 0 1.732982 0.667427 -0.345874 6 6 0 1.735234 -0.662018 -0.345682 7 1 0 -0.040122 -1.090585 1.452805 8 1 0 -0.528435 -2.568545 0.538521 9 1 0 -1.811121 -1.194843 -1.088913 10 1 0 -1.815183 1.188948 -1.088890 11 1 0 -0.043660 1.090684 1.452701 12 1 0 -0.537016 2.566977 0.538437 13 1 0 2.099311 -1.258486 0.479210 14 1 0 1.392942 -1.255436 -1.183158 15 1 0 2.095037 1.265364 0.478844 16 1 0 1.388660 1.259440 -1.183512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337916 0.000000 3 C 2.482185 1.466090 0.000000 4 C 2.981555 2.482187 1.337916 0.000000 5 C 3.298592 3.295936 2.985804 2.630290 0.000000 6 C 2.630108 2.985804 3.296214 3.298912 1.329446 7 H 1.082230 2.135898 2.785676 2.770344 3.077295 8 H 1.079695 2.130142 3.473708 4.059261 4.045698 9 H 2.115366 1.093192 2.165624 3.403260 4.071955 10 H 3.403262 2.165624 1.093193 2.115365 3.662449 11 H 2.770343 2.785681 2.135899 1.082229 2.563294 12 H 4.059263 3.473709 2.130141 1.079695 3.089205 13 H 2.686262 3.471005 3.968456 3.839514 2.126993 14 H 2.666183 2.842483 3.430455 3.822172 2.124635 15 H 3.839262 3.968166 3.470838 2.686220 1.081098 16 H 3.821725 3.429998 2.842379 2.666372 1.081977 6 7 8 9 10 6 C 0.000000 7 H 2.563223 0.000000 8 H 3.088828 1.805195 0.000000 9 H 3.662367 3.099619 2.486138 0.000000 10 H 4.072333 3.848029 4.292195 2.383794 0.000000 11 H 3.077436 2.181272 3.802721 3.848033 3.099619 12 H 4.046133 3.802727 5.135529 4.292191 2.486135 13 H 1.081098 2.356533 2.936804 4.213614 4.875668 14 H 1.081978 3.004854 2.894844 3.206021 4.034348 15 H 2.126994 3.325357 4.645968 4.875300 4.213485 16 H 2.124635 3.809751 4.614555 4.033739 3.206016 11 12 13 14 15 11 H 0.000000 12 H 1.805193 0.000000 13 H 3.325449 4.646277 0.000000 14 H 3.809969 4.615135 1.806222 0.000000 15 H 2.356467 2.936911 2.523853 3.099939 0.000000 16 H 3.004937 2.895339 3.099939 2.514880 1.806220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675392 3.1303578 2.0989959 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9395561681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000290 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802589308363E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.62D-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=2.35D-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 -0.006377865 -0.001710788 0.002470387 2 6 -0.001375159 -0.000127497 0.000304482 3 6 -0.001374753 0.000122942 0.000304110 4 6 -0.006379842 0.001689032 0.002468776 5 6 0.007983317 -0.000030925 -0.002811355 6 6 0.007984336 0.000058004 -0.002811935 7 1 -0.000349861 -0.000239335 0.000122262 8 1 -0.000956444 -0.000137160 0.000354728 9 1 -0.000069319 0.000061213 -0.000053092 10 1 -0.000069115 -0.000061409 -0.000053067 11 1 -0.000350392 0.000238099 0.000122118 12 1 -0.000956474 0.000133924 0.000354577 13 1 0.000632185 -0.000006593 -0.000226634 14 1 0.000513730 -0.000004290 -0.000159418 15 1 0.000631989 0.000008724 -0.000226552 16 1 0.000513668 0.000006060 -0.000159387 ------------------------------------------------------------------- Cartesian Forces: Max 0.007984336 RMS 0.002285200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65745 # 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 -0.588798 -1.495381 0.606889 2 6 0 -1.252218 -0.735281 -0.271257 3 6 0 -1.254680 0.731279 -0.271267 4 6 0 -0.593755 1.493617 0.606820 5 6 0 1.751688 0.667299 -0.352381 6 6 0 1.753942 -0.661827 -0.352190 7 1 0 -0.050024 -1.096858 1.456395 8 1 0 -0.554280 -2.572949 0.548022 9 1 0 -1.813159 -1.193238 -1.090522 10 1 0 -1.817216 1.187337 -1.090498 11 1 0 -0.053576 1.096922 1.456288 12 1 0 -0.562864 2.571293 0.547933 13 1 0 2.117009 -1.258634 0.472820 14 1 0 1.407193 -1.255617 -1.187506 15 1 0 2.112731 1.265572 0.472455 16 1 0 1.402910 1.259670 -1.187859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337542 0.000000 3 C 2.484466 1.466562 0.000000 4 C 2.989003 2.484468 1.337542 0.000000 5 C 3.327952 3.316212 3.008143 2.665328 0.000000 6 C 2.665160 3.008146 3.316489 3.328262 1.329128 7 H 1.082016 2.135601 2.788924 2.779925 3.103239 8 H 1.079726 2.129638 3.475588 4.067183 4.077673 9 H 2.114605 1.093423 2.164911 3.403983 4.088348 10 H 3.403985 2.164911 1.093423 2.114604 3.681349 11 H 2.779924 2.788929 2.135602 1.082015 2.591301 12 H 4.067185 3.475589 2.129637 1.079726 3.129363 13 H 2.719451 3.489877 3.985186 3.865370 2.126884 14 H 2.694683 2.860546 3.445695 3.844696 2.124551 15 H 3.865125 3.984896 3.489706 2.719398 1.081035 16 H 3.844259 3.445242 2.860441 2.694862 1.081930 6 7 8 9 10 6 C 0.000000 7 H 2.591240 0.000000 8 H 3.129002 1.805065 0.000000 9 H 3.681269 3.099148 2.484593 0.000000 10 H 4.088725 3.850608 4.291795 2.380578 0.000000 11 H 3.103372 2.193783 3.813608 3.850611 3.099148 12 H 4.078098 3.813613 5.144249 4.291791 2.484591 13 H 1.081035 2.385294 2.978064 4.230194 4.889260 14 H 1.081931 3.023061 2.931688 3.222416 4.046510 15 H 2.126884 3.350630 4.674708 4.888891 4.230062 16 H 2.124551 3.828358 4.640349 4.045903 3.222409 11 12 13 14 15 11 H 0.000000 12 H 1.805063 0.000000 13 H 3.350716 4.675009 0.000000 14 H 3.828568 4.640917 1.805694 0.000000 15 H 2.385216 2.978156 2.524209 3.099943 0.000000 16 H 3.023137 2.932167 3.099943 2.515290 1.805693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511410 3.0767200 2.0732867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6089590643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790484466019E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005513113 -0.001323904 0.002100552 2 6 -0.001370676 -0.000093791 0.000300545 3 6 -0.001370259 0.000089251 0.000300192 4 6 -0.005514515 0.001305151 0.002099307 5 6 0.007039874 -0.000016444 -0.002426625 6 6 0.007040496 0.000040257 -0.002426986 7 1 -0.000334467 -0.000192933 0.000124601 8 1 -0.000800828 -0.000099473 0.000290981 9 1 -0.000064493 0.000048891 -0.000045192 10 1 -0.000064315 -0.000049078 -0.000045188 11 1 -0.000334893 0.000191759 0.000124486 12 1 -0.000800794 0.000096771 0.000290858 13 1 0.000581134 -0.000004001 -0.000202684 14 1 0.000462938 -0.000002543 -0.000141117 15 1 0.000581003 0.000005958 -0.000202631 16 1 0.000462908 0.000004129 -0.000141100 ------------------------------------------------------------------- Cartesian Forces: Max 0.007040496 RMS 0.001994710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91875 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603402 -1.498665 0.612491 2 6 0 -1.256157 -0.735475 -0.270467 3 6 0 -1.258618 0.731459 -0.270478 4 6 0 -0.608363 1.496852 0.612419 5 6 0 1.770603 0.667200 -0.358811 6 6 0 1.772858 -0.661663 -0.358621 7 1 0 -0.060843 -1.102568 1.460479 8 1 0 -0.578942 -2.576717 0.556938 9 1 0 -1.815349 -1.191791 -1.092119 10 1 0 -1.819400 1.185884 -1.092096 11 1 0 -0.064408 1.102594 1.460369 12 1 0 -0.587528 2.574979 0.556846 13 1 0 2.135602 -1.258724 0.466281 14 1 0 1.421862 -1.255766 -1.191886 15 1 0 2.131319 1.265725 0.465918 16 1 0 1.417578 1.259869 -1.192239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337223 0.000000 3 C 2.486443 1.466936 0.000000 4 C 2.995521 2.486445 1.337223 0.000000 5 C 3.357127 3.337151 3.031190 2.700202 0.000000 6 C 2.700045 3.031197 3.337425 3.357428 1.328865 7 H 1.081826 2.135348 2.791869 2.788542 3.129871 8 H 1.079760 2.129177 3.477156 4.074053 4.108766 9 H 2.113926 1.093632 2.164240 3.404565 4.105197 10 H 3.404566 2.164240 1.093633 2.113925 3.700657 11 H 2.788541 2.791874 2.135348 1.081825 2.620353 12 H 4.074055 3.477156 2.129176 1.079759 3.168411 13 H 2.753378 3.510073 4.003045 3.891516 2.126778 14 H 2.723320 2.879496 3.461651 3.867070 2.124484 15 H 3.891278 4.002757 3.509900 2.753315 1.080985 16 H 3.866643 3.461202 2.879390 2.723489 1.081890 6 7 8 9 10 6 C 0.000000 7 H 2.620302 0.000000 8 H 3.168067 1.804974 0.000000 9 H 3.700579 3.098711 2.483166 0.000000 10 H 4.105574 3.852943 4.291295 2.377678 0.000000 11 H 3.129996 2.205165 3.823384 3.852946 3.098711 12 H 4.109180 3.823388 5.151703 4.291292 2.483163 13 H 1.080985 2.416027 3.018952 4.247717 4.903742 14 H 1.081890 3.042519 2.967577 3.239380 4.059235 15 H 2.126778 3.376913 4.702996 4.903372 4.247584 16 H 2.124484 3.847565 4.665310 4.058630 3.239372 11 12 13 14 15 11 H 0.000000 12 H 1.804973 0.000000 13 H 3.376992 4.703288 0.000000 14 H 3.847768 4.665867 1.805256 0.000000 15 H 2.415939 3.019031 2.524453 3.099930 0.000000 16 H 3.042589 2.968040 3.099929 2.515639 1.805256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364447 3.0233807 2.0478023 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2815064457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.779948609919E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004731473 -0.000990313 0.001773467 2 6 -0.001356159 -0.000069105 0.000288814 3 6 -0.001355755 0.000064611 0.000288495 4 6 -0.004732333 0.000974256 0.001772507 5 6 0.006180714 -0.000006792 -0.002079699 6 6 0.006181062 0.000027654 -0.002079904 7 1 -0.000314709 -0.000149225 0.000122502 8 1 -0.000659693 -0.000069717 0.000236180 9 1 -0.000060409 0.000037719 -0.000038103 10 1 -0.000060256 -0.000037899 -0.000038111 11 1 -0.000315027 0.000148124 0.000122415 12 1 -0.000659617 0.000067500 0.000236080 13 1 0.000528920 -0.000002139 -0.000179639 14 1 0.000412949 -0.000001275 -0.000122700 15 1 0.000528841 0.000003916 -0.000179609 16 1 0.000412944 0.000002683 -0.000122695 ------------------------------------------------------------------- Cartesian Forces: Max 0.006181062 RMS 0.001733146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18003 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617817 -1.501451 0.617946 2 6 0 -1.260633 -0.735630 -0.269602 3 6 0 -1.263093 0.731600 -0.269614 4 6 0 -0.622780 1.499588 0.617870 5 6 0 1.789738 0.667123 -0.365150 6 6 0 1.791994 -0.661522 -0.364961 7 1 0 -0.072520 -1.107564 1.464996 8 1 0 -0.602229 -2.579846 0.565275 9 1 0 -1.817742 -1.190531 -1.093695 10 1 0 -1.821787 1.184617 -1.093672 11 1 0 -0.076096 1.107549 1.464883 12 1 0 -0.610814 2.578028 0.565179 13 1 0 2.155045 -1.258766 0.459622 14 1 0 1.436883 -1.255891 -1.196246 15 1 0 2.150761 1.265832 0.459260 16 1 0 1.432600 1.260045 -1.196600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336950 0.000000 3 C 2.488103 1.467231 0.000000 4 C 3.001043 2.488104 1.336950 0.000000 5 C 3.386076 3.358810 3.055006 2.734881 0.000000 6 C 2.734735 3.055015 3.359082 3.386368 1.328646 7 H 1.081661 2.135129 2.794433 2.796006 3.157048 8 H 1.079793 2.128767 3.478427 4.079825 4.138840 9 H 2.113339 1.093817 2.163639 3.405016 4.122568 10 H 3.405017 2.163639 1.093817 2.113339 3.720438 11 H 2.796005 2.794436 2.135130 1.081660 2.650346 12 H 4.079827 3.478427 2.128766 1.079793 3.206201 13 H 2.787962 3.531614 4.022065 3.917892 2.126675 14 H 2.751979 2.899300 3.478310 3.889203 2.124431 15 H 3.917661 4.021779 3.531439 2.787890 1.080946 16 H 3.888785 3.477866 2.899193 2.752140 1.081856 6 7 8 9 10 6 C 0.000000 7 H 2.650303 0.000000 8 H 3.205871 1.804911 0.000000 9 H 3.720362 3.098319 2.481904 0.000000 10 H 4.122943 3.854972 4.290759 2.375152 0.000000 11 H 3.157166 2.215116 3.831839 3.854974 3.098319 12 H 4.139243 3.831843 5.157881 4.290755 2.481902 13 H 1.080946 2.448610 3.059245 4.266203 4.919150 14 H 1.081856 3.063088 3.002298 3.256896 4.072534 15 H 2.126675 3.404041 4.730691 4.918781 4.266068 16 H 2.124431 3.867176 4.689296 4.071933 3.256888 11 12 13 14 15 11 H 0.000000 12 H 1.804910 0.000000 13 H 3.404113 4.730974 0.000000 14 H 3.867371 4.689842 1.804900 0.000000 15 H 2.448514 3.059310 2.524602 3.099905 0.000000 16 H 3.063153 3.002747 3.099904 2.515939 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235157 2.9703751 2.0225603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9577667002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.770822508656E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.004032002 -0.000709652 0.001486699 2 6 -0.001329121 -0.000050833 0.000270645 3 6 -0.001328730 0.000046427 0.000270358 4 6 -0.004032385 0.000695991 0.001485964 5 6 0.005403164 -0.000000513 -0.001769404 6 6 0.005403319 0.000018719 -0.001769497 7 1 -0.000291166 -0.000109875 0.000116462 8 1 -0.000535651 -0.000046875 0.000190400 9 1 -0.000057531 0.000027894 -0.000031334 10 1 -0.000057405 -0.000028068 -0.000031349 11 1 -0.000291386 0.000108862 0.000116395 12 1 -0.000535547 0.000045080 0.000190318 13 1 0.000477221 -0.000000837 -0.000157999 14 1 0.000365015 -0.000000347 -0.000104835 15 1 0.000477178 0.000002439 -0.000157985 16 1 0.000365026 0.000001587 -0.000104839 ------------------------------------------------------------------- Cartesian Forces: Max 0.005403319 RMS 0.001499543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463775 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44132 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632008 -1.503714 0.623238 2 6 0 -1.265688 -0.735754 -0.268669 3 6 0 -1.268146 0.731707 -0.268682 4 6 0 -0.636972 1.501803 0.623161 5 6 0 1.809094 0.667064 -0.371380 6 6 0 1.811350 -0.661398 -0.371191 7 1 0 -0.084948 -1.111725 1.469854 8 1 0 -0.624018 -2.582342 0.573065 9 1 0 -1.820417 -1.189484 -1.095217 10 1 0 -1.824457 1.183562 -1.095194 11 1 0 -0.088532 1.111667 1.469738 12 1 0 -0.632601 2.580451 0.572966 13 1 0 2.175302 -1.258768 0.452866 14 1 0 1.452191 -1.255995 -1.200535 15 1 0 2.171016 1.265902 0.452505 16 1 0 1.447909 1.260201 -1.200889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336717 0.000000 3 C 2.489437 1.467463 0.000000 4 C 3.005520 2.489438 1.336716 0.000000 5 C 3.414750 3.381232 3.079631 2.769321 0.000000 6 C 2.769185 3.079643 3.381500 3.415033 1.328463 7 H 1.081521 2.134938 2.796552 2.802168 3.184593 8 H 1.079824 2.128414 3.479419 4.084473 4.167811 9 H 2.112852 1.093973 2.163131 3.405347 4.140538 10 H 3.405347 2.163131 1.093973 2.112851 3.740771 11 H 2.802168 2.796555 2.134939 1.081520 2.681114 12 H 4.084474 3.479420 2.128413 1.079824 3.242641 13 H 2.823122 3.554513 4.042270 3.944443 2.126574 14 H 2.780540 2.919913 3.495646 3.910999 2.124389 15 H 3.944220 4.041986 3.554337 2.823043 1.080917 16 H 3.910591 3.495207 2.919806 2.780693 1.081828 6 7 8 9 10 6 C 0.000000 7 H 2.681080 0.000000 8 H 3.242324 1.804866 0.000000 9 H 3.740698 3.097981 2.480844 0.000000 10 H 4.140911 3.856644 4.290242 2.373049 0.000000 11 H 3.184703 2.223395 3.838812 3.856646 3.097981 12 H 4.168203 3.838814 5.162800 4.290239 2.480842 13 H 1.080917 2.482865 3.098789 4.285689 4.935538 14 H 1.081828 3.084572 3.035705 3.274978 4.086435 15 H 2.126574 3.431834 4.757703 4.935170 4.285552 16 H 2.124389 3.886972 4.712211 4.085838 3.274969 11 12 13 14 15 11 H 0.000000 12 H 1.804865 0.000000 13 H 3.431899 4.757977 0.000000 14 H 3.887160 4.712747 1.804614 0.000000 15 H 2.482763 3.098842 2.524673 3.099873 0.000000 16 H 3.084633 3.036140 3.099873 2.516200 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123987 2.9177650 1.9975807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6383196749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.762950409945E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003412839 -0.000481086 0.001237200 2 6 -0.001288205 -0.000037185 0.000248113 3 6 -0.001287839 0.000032915 0.000247868 4 6 -0.003412825 0.000469537 0.001236635 5 6 0.004703957 0.000003453 -0.001494261 6 6 0.004703987 0.000012374 -0.001494279 7 1 -0.000264617 -0.000076150 0.000107123 8 1 -0.000429842 -0.000029797 0.000153062 9 1 -0.000055995 0.000019580 -0.000024686 10 1 -0.000055893 -0.000019751 -0.000024705 11 1 -0.000264750 0.000075232 0.000107072 12 1 -0.000429724 0.000028359 0.000152997 13 1 0.000427358 0.000000057 -0.000138115 14 1 0.000319933 0.000000347 -0.000087952 15 1 0.000427341 0.000001377 -0.000138111 16 1 0.000319955 0.000000738 -0.000087962 ------------------------------------------------------------------- Cartesian Forces: Max 0.004703987 RMS 0.001292567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400694 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70260 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645939 -1.505447 0.628351 2 6 0 -1.271346 -0.735853 -0.267680 3 6 0 -1.273802 0.731788 -0.267693 4 6 0 -0.650902 1.503489 0.628271 5 6 0 1.828664 0.667020 -0.377479 6 6 0 1.830920 -0.661288 -0.377289 7 1 0 -0.097971 -1.114977 1.474933 8 1 0 -0.644272 -2.584231 0.580361 9 1 0 -1.823478 -1.188663 -1.096634 10 1 0 -1.827513 1.182731 -1.096612 11 1 0 -0.101559 1.114874 1.474815 12 1 0 -0.652851 2.582272 0.580259 13 1 0 2.196337 -1.258738 0.446036 14 1 0 1.467711 -1.256082 -1.204695 15 1 0 2.192052 1.265943 0.445675 16 1 0 1.463430 1.260341 -1.205050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336518 0.000000 3 C 2.490447 1.467643 0.000000 4 C 3.008941 2.490448 1.336518 0.000000 5 C 3.443105 3.404434 3.105084 2.803474 0.000000 6 C 2.803346 3.105098 3.404699 3.443378 1.328309 7 H 1.081405 2.134770 2.798190 2.806944 3.212299 8 H 1.079852 2.128121 3.480156 4.088007 4.195653 9 H 2.112468 1.094098 2.162734 3.405571 4.159193 10 H 3.405572 2.162733 1.094098 2.112468 3.761748 11 H 2.806944 2.798193 2.134771 1.081405 2.712439 12 H 4.088008 3.480156 2.128120 1.079852 3.277708 13 H 2.858783 3.578775 4.063677 3.971131 2.126476 14 H 2.808872 2.941271 3.513616 3.932369 2.124357 15 H 3.970915 4.063396 3.578598 2.858699 1.080898 16 H 3.931970 3.513183 2.941164 2.809020 1.081805 6 7 8 9 10 6 C 0.000000 7 H 2.712412 0.000000 8 H 3.277404 1.804830 0.000000 9 H 3.761676 3.097702 2.480010 0.000000 10 H 4.159563 3.857930 4.289791 2.371398 0.000000 11 H 3.212401 2.229855 3.844212 3.857932 3.097702 12 H 4.196033 3.844214 5.166510 4.289789 2.480008 13 H 1.080898 2.518560 3.137521 4.306234 4.952969 14 H 1.081805 3.106715 3.067716 3.293653 4.100975 15 H 2.126477 3.460109 4.784006 4.952604 4.306097 16 H 2.124357 3.906714 4.734008 4.100383 3.293644 11 12 13 14 15 11 H 0.000000 12 H 1.804829 0.000000 13 H 3.460166 4.784270 0.000000 14 H 3.906894 4.734533 1.804388 0.000000 15 H 2.518452 3.137564 2.524684 3.099838 0.000000 16 H 3.106772 3.068139 3.099838 2.516426 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0031004 2.8656356 1.9728803 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3236897464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.756183784511E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-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=9.13D-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 -0.002870933 -0.000302730 0.001021435 2 6 -0.001233512 -0.000026916 0.000223713 3 6 -0.001233175 0.000022826 0.000223508 4 6 -0.002870614 0.000293023 0.001021002 5 6 0.004079328 0.000005886 -0.001252477 6 6 0.004079279 0.000007826 -0.001252445 7 1 -0.000236065 -0.000048815 0.000095343 8 1 -0.000342043 -0.000017392 0.000123059 9 1 -0.000055644 0.000012868 -0.000018195 10 1 -0.000055564 -0.000013040 -0.000018214 11 1 -0.000236128 0.000047999 0.000095302 12 1 -0.000341922 0.000016249 0.000123007 13 1 0.000380344 0.000000674 -0.000120227 14 1 0.000278139 0.000000893 -0.000072283 15 1 0.000380343 0.000000601 -0.000120230 16 1 0.000278167 0.000000048 -0.000072297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079328 RMS 0.001110537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334793 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96388 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659579 -1.506670 0.633261 2 6 0 -1.277622 -0.735933 -0.266637 3 6 0 -1.280076 0.731847 -0.266652 4 6 0 -0.664539 1.504666 0.633179 5 6 0 1.848434 0.666988 -0.383421 6 6 0 1.850689 -0.661190 -0.383231 7 1 0 -0.111389 -1.117308 1.480091 8 1 0 -0.663029 -2.585558 0.587215 9 1 0 -1.827048 -1.188070 -1.097878 10 1 0 -1.831079 1.182127 -1.097857 11 1 0 -0.114980 1.117159 1.479971 12 1 0 -0.671602 2.583535 0.587110 13 1 0 2.218132 -1.258683 0.439146 14 1 0 1.483356 -1.256155 -1.208666 15 1 0 2.213847 1.265961 0.438784 16 1 0 1.479076 1.260466 -1.209023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336350 0.000000 3 C 2.491148 1.467782 0.000000 4 C 3.011341 2.491149 1.336349 0.000000 5 C 3.471103 3.428418 3.131360 2.837290 0.000000 6 C 2.837171 3.131375 3.428678 3.471368 1.328179 7 H 1.081312 2.134620 2.799342 2.810336 3.239953 8 H 1.079875 2.127887 3.480663 4.090483 4.222397 9 H 2.112186 1.094193 2.162452 3.405703 4.178619 10 H 3.405703 2.162452 1.094193 2.112186 3.783465 11 H 2.810336 2.799344 2.134620 1.081312 2.744062 12 H 4.090484 3.480663 2.127886 1.079875 3.311445 13 H 2.894892 3.604399 4.086297 3.997943 2.126382 14 H 2.836833 2.963283 3.532152 3.953224 2.124333 15 H 3.997735 4.086019 3.604222 2.894802 1.080887 16 H 3.952834 3.531725 2.963177 2.836975 1.081786 6 7 8 9 10 6 C 0.000000 7 H 2.744042 0.000000 8 H 3.311154 1.804796 0.000000 9 H 3.783395 3.097485 2.479405 0.000000 10 H 4.178986 3.858828 4.289436 2.370201 0.000000 11 H 3.240046 2.234470 3.848049 3.858829 3.097485 12 H 4.222767 3.848051 5.169101 4.289435 2.479404 13 H 1.080887 2.555430 3.175470 4.327922 4.971523 14 H 1.081786 3.129202 3.098301 3.312957 4.116185 15 H 2.126382 3.488698 4.809641 4.971160 4.327785 16 H 2.124333 3.926159 4.754681 4.115597 3.312948 11 12 13 14 15 11 H 0.000000 12 H 1.804796 0.000000 13 H 3.488747 4.809896 0.000000 14 H 3.926330 4.755195 1.804214 0.000000 15 H 2.555317 3.175503 2.524648 3.099803 0.000000 16 H 3.129255 3.098713 3.099803 2.516625 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955757 2.8140882 1.9484658 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0142616130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.750384315237E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-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=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-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 -0.002401855 -0.000171133 0.000835622 2 6 -0.001166606 -0.000019155 0.000199885 3 6 -0.001166301 0.000015288 0.000199716 4 6 -0.002401333 0.000163015 0.000835288 5 6 0.003524982 0.000007359 -0.001041915 6 6 0.003524891 0.000004479 -0.001041853 7 1 -0.000206664 -0.000028075 0.000082128 8 1 -0.000270916 -0.000008728 0.000098986 9 1 -0.000056115 0.000007748 -0.000012047 10 1 -0.000056054 -0.000007923 -0.000012063 11 1 -0.000206673 0.000027362 0.000082097 12 1 -0.000270796 0.000007824 0.000098944 13 1 0.000336893 0.000001129 -0.000104483 14 1 0.000239805 0.000001363 -0.000057899 15 1 0.000336904 -0.000000001 -0.000104492 16 1 0.000239837 -0.000000552 -0.000057915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524982 RMS 0.000951473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22517 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672899 -1.507431 0.637936 2 6 0 -1.284512 -0.735998 -0.265540 3 6 0 -1.286965 0.731889 -0.265556 4 6 0 -0.677856 1.505382 0.637852 5 6 0 1.868386 0.666966 -0.389181 6 6 0 1.870641 -0.661101 -0.388991 7 1 0 -0.124981 -1.118777 1.485174 8 1 0 -0.680395 -2.586391 0.593663 9 1 0 -1.831258 -1.187690 -1.098874 10 1 0 -1.835286 1.181734 -1.098854 11 1 0 -0.128572 1.118580 1.485052 12 1 0 -0.688962 2.584309 0.593555 13 1 0 2.240689 -1.258610 0.432199 14 1 0 1.499019 -1.256215 -1.212378 15 1 0 2.236405 1.265964 0.431837 16 1 0 1.494741 1.260580 -1.212736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336207 0.000000 3 C 2.491572 1.467890 0.000000 4 C 3.012817 2.491572 1.336207 0.000000 5 C 3.498728 3.453168 3.158439 2.870729 0.000000 6 C 2.870618 3.158455 3.453423 3.498984 1.328069 7 H 1.081239 2.134486 2.800040 2.812443 3.267353 8 H 1.079894 2.127708 3.480972 4.092012 4.248129 9 H 2.111999 1.094259 2.162281 3.405758 4.198903 10 H 3.405759 2.162281 1.094259 2.111999 3.806023 11 H 2.812443 2.800042 2.134486 1.081239 2.775706 12 H 4.092012 3.480972 2.127707 1.079894 3.343950 13 H 2.931422 3.631392 4.110145 4.024904 2.126293 14 H 2.864262 2.985829 3.551160 3.973481 2.124315 15 H 4.024704 4.109872 3.631215 2.931327 1.080882 16 H 3.973101 3.550739 2.985724 2.864399 1.081772 6 7 8 9 10 6 C 0.000000 7 H 2.775692 0.000000 8 H 3.343670 1.804762 0.000000 9 H 3.805954 3.097327 2.479018 0.000000 10 H 4.199266 3.859364 4.289190 2.369427 0.000000 11 H 3.267438 2.237360 3.850441 3.859365 3.097327 12 H 4.248488 3.850442 5.170707 4.289188 2.479017 13 H 1.080882 2.593204 3.212756 4.350858 4.991290 14 H 1.081772 3.151675 3.127458 3.332915 4.132078 15 H 2.126293 3.517478 4.834723 4.990930 4.350721 16 H 2.124315 3.945067 4.774251 4.131496 3.332906 11 12 13 14 15 11 H 0.000000 12 H 1.804762 0.000000 13 H 3.517518 4.834968 0.000000 14 H 3.945229 4.774754 1.804083 0.000000 15 H 2.593086 3.212780 2.524578 3.099769 0.000000 16 H 3.151724 3.127859 3.099769 2.516798 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897189 2.7632307 1.9243297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7102111818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000125 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) = 0.745425878653E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=9.55D-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 -0.001999850 -0.000081018 0.000676050 2 6 -0.001090230 -0.000013284 0.000178512 3 6 -0.001089959 0.000009672 0.000178379 4 6 -0.001999215 0.000074259 0.000675789 5 6 0.003036089 0.000008293 -0.000860110 6 6 0.003035980 0.000001897 -0.000860035 7 1 -0.000177574 -0.000013570 0.000068499 8 1 -0.000214362 -0.000003041 0.000079425 9 1 -0.000056958 0.000004107 -0.000006470 10 1 -0.000056914 -0.000004286 -0.000006483 11 1 -0.000177547 0.000012957 0.000068473 12 1 -0.000214249 0.000002326 0.000079393 13 1 0.000297440 0.000001524 -0.000090964 14 1 0.000204929 0.000001822 -0.000044733 15 1 0.000297458 -0.000000529 -0.000090975 16 1 0.000204961 -0.000001129 -0.000044750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036089 RMS 0.000813206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48645 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685880 -1.507804 0.642338 2 6 0 -1.292008 -0.736052 -0.264377 3 6 0 -1.294458 0.731918 -0.264393 4 6 0 -0.690833 1.505711 0.642253 5 6 0 1.888502 0.666953 -0.394733 6 6 0 1.890755 -0.661020 -0.394542 7 1 0 -0.138517 -1.119510 1.490029 8 1 0 -0.696518 -2.586817 0.599706 9 1 0 -1.836239 -1.187492 -1.099546 10 1 0 -1.840263 1.181520 -1.099527 11 1 0 -0.142104 1.119266 1.489906 12 1 0 -0.705077 2.584682 0.599596 13 1 0 2.264042 -1.258525 0.425186 14 1 0 1.514568 -1.256264 -1.215747 15 1 0 2.259759 1.265957 0.424823 16 1 0 1.510292 1.260681 -1.216106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336086 0.000000 3 C 2.491764 1.467972 0.000000 4 C 3.013520 2.491764 1.336086 0.000000 5 C 3.525979 3.478657 3.186290 2.903760 0.000000 6 C 2.903655 3.186307 3.478908 3.526225 1.327975 7 H 1.081184 2.134367 2.800354 2.813461 3.294325 8 H 1.079907 2.127576 3.481121 4.092754 4.272968 9 H 2.111892 1.094300 2.162207 3.405754 4.220120 10 H 3.405754 2.162207 1.094300 2.111891 3.829517 11 H 2.813461 2.800356 2.134367 1.081184 2.807100 12 H 4.092754 3.481121 2.127576 1.079907 3.375355 13 H 2.968390 3.659777 4.135252 4.052087 2.126209 14 H 2.890974 3.008753 3.570514 3.993052 2.124301 15 H 4.051896 4.134984 3.659601 2.968291 1.080884 16 H 3.992681 3.570101 3.008650 2.891105 1.081763 6 7 8 9 10 6 C 0.000000 7 H 2.807092 0.000000 8 H 3.375086 1.804725 0.000000 9 H 3.829450 3.097221 2.478817 0.000000 10 H 4.220480 3.859596 4.289045 2.369015 0.000000 11 H 3.294401 2.238779 3.851608 3.859596 3.097221 12 H 4.273316 3.851609 5.171506 4.289044 2.478816 13 H 1.080884 2.631636 3.249574 4.375175 5.012374 14 H 1.081763 3.173739 3.155178 3.353526 4.148637 15 H 2.126209 3.546385 4.859427 5.012017 4.375038 16 H 2.124301 3.963212 4.792748 4.148060 3.353517 11 12 13 14 15 11 H 0.000000 12 H 1.804725 0.000000 13 H 3.546415 4.859663 0.000000 14 H 3.963365 4.793241 1.803990 0.000000 15 H 2.631514 3.249590 2.524486 3.099739 0.000000 16 H 3.173785 3.155568 3.099739 2.516949 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853690 2.7131689 1.9004484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4114866845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.741195384950E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001658150 -0.000025401 0.000539406 2 6 -0.001007808 -0.000008810 0.000160542 3 6 -0.001007577 0.000005474 0.000160443 4 6 -0.001657478 0.000019795 0.000539200 5 6 0.002607410 0.000009012 -0.000704349 6 6 0.002607301 -0.000000266 -0.000704269 7 1 -0.000149793 -0.000004456 0.000055313 8 1 -0.000169943 0.000000309 0.000063202 9 1 -0.000057757 0.000001733 -0.000001642 10 1 -0.000057727 -0.000001915 -0.000001650 11 1 -0.000149744 0.000003939 0.000055290 12 1 -0.000169841 -0.000000876 0.000063177 13 1 0.000262134 0.000001957 -0.000079706 14 1 0.000173392 0.000002346 -0.000032611 15 1 0.000262155 -0.000001082 -0.000079718 16 1 0.000173424 -0.000001759 -0.000032628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607410 RMS 0.000693520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002260848 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.74773 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698507 -1.507886 0.646425 2 6 0 -1.300094 -0.736097 -0.263128 3 6 0 -1.302542 0.731937 -0.263144 4 6 0 -0.703454 1.505751 0.646337 5 6 0 1.908763 0.666946 -0.400049 6 6 0 1.911015 -0.660946 -0.399857 7 1 0 -0.151771 -1.119683 1.494511 8 1 0 -0.711562 -2.586942 0.605313 9 1 0 -1.842114 -1.187433 -1.099818 10 1 0 -1.846136 1.181443 -1.099799 11 1 0 -0.155353 1.119394 1.494385 12 1 0 -0.720112 2.584755 0.605200 13 1 0 2.288267 -1.258432 0.418076 14 1 0 1.529840 -1.256303 -1.218671 15 1 0 2.283986 1.265945 0.417712 16 1 0 1.525566 1.260771 -1.219032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335984 0.000000 3 C 2.491783 1.468035 0.000000 4 C 3.013641 2.491783 1.335984 0.000000 5 C 3.552866 3.504859 3.214879 2.936357 0.000000 6 C 2.936259 3.214897 3.505105 3.553103 1.327894 7 H 1.081143 2.134262 2.800379 2.813655 3.320723 8 H 1.079917 2.127483 3.481153 4.092906 4.297050 9 H 2.111846 1.094322 2.162207 3.405707 4.242343 10 H 3.405707 2.162207 1.094322 2.111846 3.854040 11 H 2.813655 2.800380 2.134262 1.081143 2.837986 12 H 4.092906 3.481153 2.127483 1.079917 3.405804 13 H 3.005859 3.689608 4.161675 4.079608 2.126131 14 H 2.916745 3.031864 3.590058 4.011832 2.124291 15 H 4.079426 4.161411 3.689433 3.005757 1.080890 16 H 4.011470 3.589650 3.031763 2.916873 1.081758 6 7 8 9 10 6 C 0.000000 7 H 2.837985 0.000000 8 H 3.405545 1.804684 0.000000 9 H 3.853973 3.097158 2.478758 0.000000 10 H 4.242700 3.859598 4.288984 2.368879 0.000000 11 H 3.320789 2.239081 3.851849 3.859599 3.097158 12 H 4.297388 3.851850 5.171704 4.288983 2.478758 13 H 1.080890 2.670534 3.286179 4.401033 5.034901 14 H 1.081758 3.194970 3.181414 3.374751 4.165807 15 H 2.126131 3.575421 4.883978 5.034547 4.400897 16 H 2.124291 3.980369 4.810184 4.165235 3.374743 11 12 13 14 15 11 H 0.000000 12 H 1.804684 0.000000 13 H 3.575441 4.884204 0.000000 14 H 3.980513 4.810667 1.803928 0.000000 15 H 2.670408 3.286186 2.524381 3.099713 0.000000 16 H 3.195013 3.181796 3.099713 2.517078 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823295 2.6640004 1.8767884 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1178683900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.737592562527E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-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 -0.001369462 0.000003849 0.000422914 2 6 -0.000922913 -0.000005386 0.000145962 3 6 -0.000922719 0.000002333 0.000145894 4 6 -0.001368811 -0.000008482 0.000422748 5 6 0.002233436 0.000009784 -0.000571782 6 6 0.002233332 -0.000002295 -0.000571701 7 1 -0.000124069 0.000000442 0.000043168 8 1 -0.000135232 0.000001912 0.000049513 9 1 -0.000058211 0.000000357 0.000002353 10 1 -0.000058193 -0.000000541 0.000002349 11 1 -0.000124010 -0.000000870 0.000043147 12 1 -0.000135141 -0.000002364 0.000049493 13 1 0.000230912 0.000002540 -0.000070748 14 1 0.000145059 0.000003023 -0.000021266 15 1 0.000230935 -0.000001770 -0.000070761 16 1 0.000145090 -0.000002531 -0.000021282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233436 RMS 0.000590283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002392280 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00902 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710761 -1.507780 0.650145 2 6 0 -1.308755 -0.736135 -0.261769 3 6 0 -1.311202 0.731947 -0.261786 4 6 0 -0.715702 1.505603 0.650056 5 6 0 1.929150 0.666946 -0.405099 6 6 0 1.931401 -0.660877 -0.404907 7 1 0 -0.164532 -1.119495 1.498482 8 1 0 -0.725682 -2.586870 0.610420 9 1 0 -1.849002 -1.187466 -1.099620 10 1 0 -1.853023 1.181454 -1.099601 11 1 0 -0.168107 1.119161 1.498354 12 1 0 -0.734223 2.584636 0.610306 13 1 0 2.313487 -1.258334 0.410815 14 1 0 1.544625 -1.256332 -1.221020 15 1 0 2.309208 1.265932 0.410449 16 1 0 1.540354 1.260850 -1.221382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 2.491691 1.468084 0.000000 4 C 3.013387 2.491691 1.335896 0.000000 5 C 3.579400 3.531743 3.244171 2.968492 0.000000 6 C 2.968401 3.244189 3.531984 3.579628 1.327824 7 H 1.081114 2.134173 2.800220 2.813317 3.346416 8 H 1.079925 2.127418 3.481110 4.092677 4.320501 9 H 2.111841 1.094332 2.162254 3.405636 4.265635 10 H 3.405636 2.162254 1.094332 2.111841 3.879676 11 H 2.813317 2.800221 2.134173 1.081114 2.868122 12 H 4.092677 3.481110 2.127418 1.079925 3.435424 13 H 3.043942 3.720981 4.189508 4.107624 2.126060 14 H 2.941301 3.054921 3.609588 4.029676 2.124284 15 H 4.107450 4.189249 3.720808 3.043836 1.080901 16 H 4.029323 3.609187 3.054822 2.941424 1.081759 6 7 8 9 10 6 C 0.000000 7 H 2.868128 0.000000 8 H 3.435176 1.804642 0.000000 9 H 3.879610 3.097127 2.478794 0.000000 10 H 4.265988 3.859457 4.288979 2.368924 0.000000 11 H 3.346472 2.238659 3.851492 3.859457 3.097127 12 H 4.320829 3.851492 5.171514 4.288979 2.478793 13 H 1.080901 2.709774 3.322860 4.428629 5.059025 14 H 1.081759 3.214908 3.206057 3.396496 4.183486 15 H 2.126061 3.604645 4.908628 5.058675 4.428494 16 H 2.124284 3.996291 4.826528 4.182920 3.396490 11 12 13 14 15 11 H 0.000000 12 H 1.804642 0.000000 13 H 3.604655 4.908845 0.000000 14 H 3.996425 4.827001 1.803895 0.000000 15 H 2.709644 3.322860 2.524270 3.099692 0.000000 16 H 3.214946 3.206429 3.099692 2.517186 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804004 2.6158141 1.8533155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8291037966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734528985043E-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=1.37D-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=9.71D-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 -0.001126540 0.000015107 0.000324309 2 6 -0.000838788 -0.000002770 0.000134038 3 6 -0.000838632 -0.000000002 0.000133997 4 6 -0.001125947 -0.000018922 0.000324170 5 6 0.001908656 0.000010880 -0.000459564 6 6 0.001908571 -0.000004482 -0.000459488 7 1 -0.000100863 0.000002417 0.000032367 8 1 -0.000108055 0.000002330 0.000037910 9 1 -0.000058157 -0.000000312 0.000005534 10 1 -0.000058148 0.000000128 0.000005534 11 1 -0.000100802 -0.000002766 0.000032347 12 1 -0.000107978 -0.000002692 0.000037896 13 1 0.000203509 0.000003415 -0.000064191 14 1 0.000119804 0.000003984 -0.000010321 15 1 0.000203534 -0.000002739 -0.000064203 16 1 0.000119836 -0.000003575 -0.000010336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908656 RMS 0.000501542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002824773 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27030 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722620 -1.507579 0.653448 2 6 0 -1.317981 -0.736169 -0.260277 3 6 0 -1.320426 0.731950 -0.260294 4 6 0 -0.727555 1.505361 0.653357 5 6 0 1.949641 0.666950 -0.409851 6 6 0 1.951891 -0.660812 -0.409658 7 1 0 -0.176595 -1.119128 1.501813 8 1 0 -0.739002 -2.586699 0.614958 9 1 0 -1.857016 -1.187549 -1.098886 10 1 0 -1.861036 1.181512 -1.098866 11 1 0 -0.180162 1.118752 1.501682 12 1 0 -0.747534 2.584420 0.614841 13 1 0 2.339880 -1.258234 0.403319 14 1 0 1.558659 -1.256352 -1.222628 15 1 0 2.335603 1.265920 0.402952 16 1 0 1.554390 1.260917 -1.222992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335822 0.000000 3 C 2.491543 1.468121 0.000000 4 C 3.012944 2.491543 1.335822 0.000000 5 C 3.605573 3.559280 3.274131 3.000120 0.000000 6 C 3.000036 3.274150 3.559516 3.605792 1.327764 7 H 1.081093 2.134100 2.799975 2.812717 3.371262 8 H 1.079931 2.127372 3.481027 4.092256 4.343416 9 H 2.111858 1.094334 2.162323 3.405555 4.290055 10 H 3.405555 2.162323 1.094334 2.111858 3.906504 11 H 2.812717 2.799976 2.134100 1.081093 2.897265 12 H 4.092256 3.481028 2.127372 1.079931 3.464309 13 H 3.082798 3.754046 4.218893 4.136319 2.125998 14 H 2.964288 3.077623 3.628851 4.046374 2.124279 15 H 4.136155 4.218639 3.753875 3.082689 1.080917 16 H 4.046031 3.628456 3.077526 2.964407 1.081767 6 7 8 9 10 6 C 0.000000 7 H 2.897279 0.000000 8 H 3.464070 1.804600 0.000000 9 H 3.906438 3.097116 2.478877 0.000000 10 H 4.290405 3.859251 4.289005 2.369065 0.000000 11 H 3.371308 2.237882 3.850837 3.859251 3.097116 12 H 4.343734 3.850838 5.171126 4.289005 2.478877 13 H 1.080917 2.749306 3.359929 4.458201 5.084940 14 H 1.081766 3.233034 3.228899 3.418608 4.201524 15 H 2.125998 3.634156 4.933642 5.084593 4.458068 16 H 2.124280 4.010671 4.841679 4.200962 3.418603 11 12 13 14 15 11 H 0.000000 12 H 1.804600 0.000000 13 H 3.634154 4.933848 0.000000 14 H 4.010795 4.842142 1.803889 0.000000 15 H 2.749171 3.359922 2.524158 3.099679 0.000000 16 H 3.233068 3.229264 3.099679 2.517273 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794168 2.5686947 1.8300083 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5450911334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731926740912E-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=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922646 0.000015952 0.000241614 2 6 -0.000758050 -0.000000829 0.000123782 3 6 -0.000757930 -0.000001673 0.000123765 4 6 -0.000922128 -0.000019080 0.000241496 5 6 0.001627792 0.000012638 -0.000364979 6 6 0.001627729 -0.000007183 -0.000364910 7 1 -0.000080391 0.000002667 0.000022964 8 1 -0.000086618 0.000002076 0.000028183 9 1 -0.000057542 -0.000000540 0.000008014 10 1 -0.000057541 0.000000357 0.000008020 11 1 -0.000080331 -0.000002947 0.000022943 12 1 -0.000086554 -0.000002366 0.000028172 13 1 0.000179496 0.000004794 -0.000060266 14 1 0.000097578 0.000005425 0.000000747 15 1 0.000179525 -0.000004200 -0.000060277 16 1 0.000097611 -0.000005089 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627792 RMS 0.000425554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003968230 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53157 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734049 -1.507354 0.656278 2 6 0 -1.327767 -0.736200 -0.258636 3 6 0 -1.330211 0.731948 -0.258653 4 6 0 -0.738977 1.505098 0.656186 5 6 0 1.970202 0.666958 -0.414262 6 6 0 1.972451 -0.660752 -0.414068 7 1 0 -0.187760 -1.118721 1.504373 8 1 0 -0.751606 -2.586500 0.618857 9 1 0 -1.866264 -1.187648 -1.097554 10 1 0 -1.870285 1.181581 -1.097533 11 1 0 -0.191317 1.118306 1.504239 12 1 0 -0.760130 2.584178 0.618740 13 1 0 2.367682 -1.258135 0.395469 14 1 0 1.571601 -1.256362 -1.223277 15 1 0 2.363407 1.265914 0.395101 16 1 0 1.567335 1.260971 -1.223643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335758 0.000000 3 C 2.491382 1.468150 0.000000 4 C 3.012456 2.491382 1.335758 0.000000 5 C 3.631345 3.587433 3.304719 3.031169 0.000000 6 C 3.031091 3.304737 3.587665 3.631554 1.327712 7 H 1.081079 2.134043 2.799721 2.812061 3.395086 8 H 1.079937 2.127338 3.480935 4.091787 4.365841 9 H 2.111883 1.094334 2.162396 3.405474 4.315661 10 H 3.405474 2.162396 1.094334 2.111883 3.934595 11 H 2.812061 2.799721 2.134043 1.081079 2.925154 12 H 4.091787 3.480935 2.127338 1.079937 3.492497 13 H 3.122637 3.789012 4.250026 4.165904 2.125944 14 H 2.985255 3.099586 3.647518 4.061626 2.124277 15 H 4.165748 4.249776 3.788843 3.122525 1.080937 16 H 4.061293 3.647129 3.099491 2.985369 1.081782 6 7 8 9 10 6 C 0.000000 7 H 2.925177 0.000000 8 H 3.492267 1.804559 0.000000 9 H 3.934527 3.097120 2.478975 0.000000 10 H 4.316009 3.859041 4.289040 2.369232 0.000000 11 H 3.395120 2.237031 3.850118 3.859041 3.097120 12 H 4.366149 3.850119 5.170685 4.289040 2.478974 13 H 1.080937 2.789155 3.397707 4.490032 5.112889 14 H 1.081782 3.248749 3.249618 3.440849 4.219710 15 H 2.125945 3.664072 4.959281 5.112544 4.489902 16 H 2.124277 4.023104 4.855444 4.219151 3.440848 11 12 13 14 15 11 H 0.000000 12 H 1.804560 0.000000 13 H 3.664058 4.959478 0.000000 14 H 4.023217 4.855897 1.803909 0.000000 15 H 2.789013 3.397693 2.524052 3.099674 0.000000 16 H 3.248777 3.249976 3.099674 2.517337 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792811 2.5227315 1.8068695 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2660626025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.729717066318E-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 -0.000751859 0.000012288 0.000172909 2 6 -0.000682542 0.000000465 0.000114394 3 6 -0.000682460 -0.000002714 0.000114404 4 6 -0.000751412 -0.000014843 0.000172802 5 6 0.001385943 0.000015546 -0.000285516 6 6 0.001385904 -0.000010903 -0.000285454 7 1 -0.000062693 0.000002121 0.000014824 8 1 -0.000069530 0.000001560 0.000020199 9 1 -0.000056383 -0.000000525 0.000009978 10 1 -0.000056391 0.000000346 0.000009989 11 1 -0.000062637 -0.000002340 0.000014800 12 1 -0.000069478 -0.000001794 0.000020192 13 1 0.000158267 0.000006998 -0.000059441 14 1 0.000078466 0.000007654 0.000012693 15 1 0.000158301 -0.000006479 -0.000059452 16 1 0.000078504 -0.000007379 0.000012681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385943 RMS 0.000360790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006542918 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79284 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744993 -1.507150 0.658581 2 6 0 -1.338110 -0.736228 -0.256839 3 6 0 -1.340553 0.731942 -0.256856 4 6 0 -0.749915 1.504856 0.658487 5 6 0 1.990784 0.666971 -0.418283 6 6 0 1.993031 -0.660695 -0.418088 7 1 0 -0.197823 -1.118360 1.506025 8 1 0 -0.763529 -2.586317 0.622068 9 1 0 -1.876855 -1.187741 -1.095564 10 1 0 -1.880877 1.181640 -1.095540 11 1 0 -0.201370 1.117910 1.505887 12 1 0 -0.772044 2.583955 0.621949 13 1 0 2.397191 -1.258037 0.387095 14 1 0 1.583021 -1.256362 -1.222687 15 1 0 2.392919 1.265914 0.386725 16 1 0 1.578757 1.261011 -1.223055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335703 0.000000 3 C 2.491234 1.468172 0.000000 4 C 3.012010 2.491235 1.335703 0.000000 5 C 3.656626 3.616154 3.335879 3.061522 0.000000 6 C 3.061451 3.335897 3.616382 3.656826 1.327667 7 H 1.081071 2.134004 2.799501 2.811475 3.417656 8 H 1.079944 2.127311 3.480849 4.091357 4.387762 9 H 2.111908 1.094335 2.162460 3.405402 4.342499 10 H 3.405402 2.162460 1.094335 2.111908 3.964004 11 H 2.811475 2.799501 2.134003 1.081071 2.951494 12 H 4.091358 3.480849 2.127310 1.079944 3.519962 13 H 3.163714 3.826149 4.283156 4.196607 2.125901 14 H 3.003617 3.120322 3.665170 4.075013 2.124276 15 H 4.196461 4.282911 3.825982 3.163598 1.080964 16 H 4.074688 3.664785 3.120229 3.003727 1.081808 6 7 8 9 10 6 C 0.000000 7 H 2.951527 0.000000 8 H 3.519740 1.804522 0.000000 9 H 3.963933 3.097132 2.479066 0.000000 10 H 4.342846 3.858862 4.289073 2.369384 0.000000 11 H 3.417676 2.236273 3.849474 3.858862 3.097132 12 H 4.388060 3.849475 5.170278 4.289072 2.479066 13 H 1.080964 2.829419 3.436524 4.524454 5.143161 14 H 1.081808 3.261337 3.267751 3.462890 4.237760 15 H 2.125901 3.694529 4.985804 5.142817 4.524329 16 H 2.124276 4.033054 4.867517 4.237203 3.462894 11 12 13 14 15 11 H 0.000000 12 H 1.804522 0.000000 13 H 3.694502 4.985992 0.000000 14 H 4.033154 4.867961 1.803961 0.000000 15 H 2.829269 3.436503 2.523955 3.099681 0.000000 16 H 3.261358 3.268102 3.099681 2.517377 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799799 2.4780310 1.7839347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9927292229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.727839072547E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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=9.64D-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 -0.000609188 0.000007964 0.000116175 2 6 -0.000613359 0.000001059 0.000105529 3 6 -0.000613314 -0.000003075 0.000105562 4 6 -0.000608804 -0.000010039 0.000116076 5 6 0.001178681 0.000020360 -0.000218909 6 6 0.001178673 -0.000016413 -0.000218854 7 1 -0.000047705 0.000001354 0.000007697 8 1 -0.000055768 0.000001056 0.000013799 9 1 -0.000054723 -0.000000380 0.000011663 10 1 -0.000054738 0.000000206 0.000011680 11 1 -0.000047652 -0.000001522 0.000007671 12 1 -0.000055728 -0.000001246 0.000013795 13 1 0.000138978 0.000010532 -0.000062556 14 1 0.000062790 0.000011167 0.000026623 15 1 0.000139021 -0.000010082 -0.000062565 16 1 0.000062836 -0.000010941 0.000026612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178681 RMS 0.000305926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011417050 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05409 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755381 -1.506983 0.660296 2 6 0 -1.349004 -0.736254 -0.254889 3 6 0 -1.351447 0.731933 -0.254905 4 6 0 -0.760295 1.504654 0.660200 5 6 0 2.011312 0.666986 -0.421852 6 6 0 2.013558 -0.660641 -0.421657 7 1 0 -0.206571 -1.118077 1.506625 8 1 0 -0.774759 -2.586169 0.624552 9 1 0 -1.888885 -1.187820 -1.092858 10 1 0 -1.892912 1.181681 -1.092829 11 1 0 -0.210106 1.117595 1.506480 12 1 0 -0.783266 2.583768 0.624433 13 1 0 2.428765 -1.257943 0.377965 14 1 0 1.592382 -1.256352 -1.220492 15 1 0 2.424495 1.265925 0.377593 16 1 0 1.588121 1.261033 -1.220861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335656 0.000000 3 C 2.491111 1.468189 0.000000 4 C 3.011641 2.491111 1.335656 0.000000 5 C 3.681273 3.645364 3.367526 3.091008 0.000000 6 C 3.090944 3.367544 3.645590 3.681464 1.327629 7 H 1.081069 2.133980 2.799333 2.811007 3.438674 8 H 1.079951 2.127289 3.480778 4.091004 4.409100 9 H 2.111930 1.094338 2.162512 3.405341 4.370594 10 H 3.405341 2.162512 1.094338 2.111930 3.994757 11 H 2.811007 2.799333 2.133980 1.081069 2.975939 12 H 4.091004 3.480778 2.127289 1.079951 3.546609 13 H 3.206324 3.865773 4.318580 4.228676 2.125870 14 H 3.018637 3.139211 3.681272 4.085982 2.124277 15 H 4.228540 4.318339 3.865610 3.206204 1.081000 16 H 4.085666 3.680891 3.139121 3.018742 1.081849 6 7 8 9 10 6 C 0.000000 7 H 2.975986 0.000000 8 H 3.546395 1.804490 0.000000 9 H 3.994682 3.097152 2.479144 0.000000 10 H 4.370942 3.858730 4.289098 2.369505 0.000000 11 H 3.438680 2.235675 3.848961 3.858730 3.097152 12 H 4.409390 3.848961 5.169944 4.289098 2.479143 13 H 1.081000 2.870267 3.476716 4.561835 5.176089 14 H 1.081849 3.269942 3.282675 3.484280 4.255300 15 H 2.125871 3.725680 5.013466 5.175745 4.561715 16 H 2.124278 4.039835 4.877470 4.254743 3.484291 11 12 13 14 15 11 H 0.000000 12 H 1.804490 0.000000 13 H 3.725637 5.013645 0.000000 14 H 4.039921 4.877907 1.804052 0.000000 15 H 2.870107 3.476690 2.523871 3.099704 0.000000 16 H 3.269952 3.283020 3.099704 2.517388 1.804051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815820 2.4347348 1.7612762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7263814102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.726238540307E-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 -0.000490558 0.000004966 0.000069307 2 6 -0.000550978 0.000000822 0.000097314 3 6 -0.000550975 -0.000002626 0.000097374 4 6 -0.000490220 -0.000006647 0.000069207 5 6 0.001002093 0.000028233 -0.000163159 6 6 0.001002124 -0.000024879 -0.000163109 7 1 -0.000035318 0.000000622 0.000001269 8 1 -0.000044604 0.000000705 0.000008762 9 1 -0.000052596 -0.000000140 0.000013341 10 1 -0.000052618 -0.000000029 0.000013368 11 1 -0.000035266 -0.000000747 0.000001235 12 1 -0.000044574 -0.000000857 0.000008762 13 1 0.000120429 0.000016177 -0.000070974 14 1 0.000051255 0.000016729 0.000044148 15 1 0.000120489 -0.000015794 -0.000070982 16 1 0.000051317 -0.000016537 0.000044139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002124 RMS 0.000259874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 37 Maximum DWI gradient std dev = 0.020415940 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31531 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765114 -1.506855 0.661361 2 6 0 -1.360428 -0.736279 -0.252796 3 6 0 -1.362871 0.731921 -0.252811 4 6 0 -0.770021 1.504493 0.661263 5 6 0 2.031672 0.667003 -0.424898 6 6 0 2.033917 -0.660591 -0.424701 7 1 0 -0.213785 -1.117870 1.506020 8 1 0 -0.785242 -2.586057 0.626278 9 1 0 -1.902431 -1.187885 -1.089381 10 1 0 -1.906466 1.181703 -1.089345 11 1 0 -0.217305 1.117361 1.505867 12 1 0 -0.793743 2.583621 0.626159 13 1 0 2.462792 -1.257853 0.367772 14 1 0 1.599044 -1.256330 -1.216226 15 1 0 2.458525 1.265947 0.367398 16 1 0 1.594786 1.261034 -1.216598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 2.491012 1.468202 0.000000 4 C 3.011352 2.491013 1.335616 0.000000 5 C 3.705082 3.674937 3.399522 3.119395 0.000000 6 C 3.119338 3.399537 3.675160 3.705263 1.327596 7 H 1.081074 2.133972 2.799216 2.810658 3.457787 8 H 1.079960 2.127273 3.480723 4.090728 4.429715 9 H 2.111949 1.094344 2.162551 3.405291 4.399922 10 H 3.405291 2.162551 1.094344 2.111949 4.026827 11 H 2.810658 2.799216 2.133971 1.081074 2.998095 12 H 4.090728 3.480723 2.127273 1.079960 3.572270 13 H 3.250781 3.908216 4.356606 4.262367 2.125855 14 H 3.029413 3.155491 3.695166 4.093847 2.124283 15 H 4.262241 4.356369 3.908057 3.250657 1.081050 16 H 4.093540 3.694788 3.155405 3.029513 1.081911 6 7 8 9 10 6 C 0.000000 7 H 2.998158 0.000000 8 H 3.572063 1.804462 0.000000 9 H 4.026745 3.097181 2.479210 0.000000 10 H 4.400275 3.858643 4.289117 2.369592 0.000000 11 H 3.457775 2.235234 3.848576 3.858642 3.097181 12 H 4.429998 3.848577 5.169686 4.289117 2.479209 13 H 1.081050 2.911919 3.518619 4.602538 5.212009 14 H 1.081911 3.273553 3.293603 3.504440 4.271850 15 H 2.125855 3.757697 5.042517 5.211663 4.602428 16 H 2.124283 4.042618 4.884755 4.271289 3.504462 11 12 13 14 15 11 H 0.000000 12 H 1.804463 0.000000 13 H 3.757635 5.042689 0.000000 14 H 4.042688 4.885185 1.804193 0.000000 15 H 2.911744 3.518589 2.523803 3.099750 0.000000 16 H 3.273550 3.293943 3.099750 2.517367 1.804193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842195 2.3930402 1.7390075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4689607538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.724866737717E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-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 -0.000392669 0.000004025 0.000030232 2 6 -0.000495472 -0.000000390 0.000090180 3 6 -0.000495509 -0.000001221 0.000090269 4 6 -0.000392364 -0.000005383 0.000030128 5 6 0.000852783 0.000040851 -0.000116537 6 6 0.000852870 -0.000037998 -0.000116493 7 1 -0.000025406 -0.000000040 -0.000004800 8 1 -0.000035536 0.000000541 0.000004832 9 1 -0.000050020 0.000000218 0.000015304 10 1 -0.000050046 -0.000000381 0.000015344 11 1 -0.000025358 -0.000000049 -0.000004846 12 1 -0.000035513 -0.000000665 0.000004835 13 1 0.000100890 0.000025065 -0.000086700 14 1 0.000045141 0.000025466 0.000067482 15 1 0.000100978 -0.000024755 -0.000086705 16 1 0.000045230 -0.000025285 0.000067476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852870 RMS 0.000221863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036541395 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57650 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774080 -1.506759 0.661712 2 6 0 -1.372329 -0.736303 -0.250582 3 6 0 -1.374774 0.731906 -0.250594 4 6 0 -0.778979 1.504366 0.661611 5 6 0 2.051704 0.667023 -0.427339 6 6 0 2.053948 -0.660543 -0.427142 7 1 0 -0.219250 -1.117722 1.504067 8 1 0 -0.794893 -2.585976 0.627215 9 1 0 -1.917517 -1.187939 -1.085089 10 1 0 -1.921564 1.181709 -1.085043 11 1 0 -0.222751 1.117193 1.503903 12 1 0 -0.803389 2.583507 0.627097 13 1 0 2.499634 -1.257767 0.356125 14 1 0 1.602301 -1.256294 -1.209333 15 1 0 2.495368 1.265983 0.355750 16 1 0 1.598045 1.261010 -1.209706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 2.490935 1.468211 0.000000 4 C 3.011130 2.490935 1.335584 0.000000 5 C 3.727790 3.704669 3.431647 3.146383 0.000000 6 C 3.146335 3.431659 3.704891 3.727961 1.327567 7 H 1.081086 2.133978 2.799141 2.810404 3.474604 8 H 1.079969 2.127263 3.480683 4.090518 4.449405 9 H 2.111968 1.094353 2.162581 3.405252 4.430376 10 H 3.405251 2.162581 1.094353 2.111968 4.060091 11 H 2.810404 2.799141 2.133978 1.081087 3.017532 12 H 4.090518 3.480683 2.127263 1.079969 3.596708 13 H 3.297360 3.953747 4.397493 4.297907 2.125858 14 H 3.034918 3.168283 3.706088 4.097825 2.124293 15 H 4.297791 4.397257 3.953592 3.297231 1.081120 16 H 4.097527 3.705712 3.168201 3.035011 1.082001 6 7 8 9 10 6 C 0.000000 7 H 3.017617 0.000000 8 H 3.596507 1.804441 0.000000 9 H 4.059997 3.097219 2.479269 0.000000 10 H 4.430736 3.858594 4.289134 2.369652 0.000000 11 H 3.474570 2.234917 3.848297 3.858593 3.097220 12 H 4.449681 3.848297 5.169490 4.289134 2.479269 13 H 1.081120 2.954609 3.562519 4.646848 5.251190 14 H 1.082001 3.271053 3.299622 3.522673 4.286832 15 H 2.125859 3.790756 5.073175 5.250839 4.646749 16 H 2.124294 4.040482 4.888736 4.286263 3.522708 11 12 13 14 15 11 H 0.000000 12 H 1.804441 0.000000 13 H 3.790674 5.073340 0.000000 14 H 4.040532 4.889160 1.804403 0.000000 15 H 2.954415 3.562485 2.523754 3.099828 0.000000 16 H 3.271033 3.299959 3.099828 2.517308 1.804402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880597 2.3532154 1.7172866 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2230929832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.723679330457E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-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 -0.000312876 0.000005234 -0.000002887 2 6 -0.000446671 -0.000002751 0.000084643 3 6 -0.000446754 0.000001315 0.000084765 4 6 -0.000312588 -0.000006334 -0.000003001 5 6 0.000727845 0.000060365 -0.000077603 6 6 0.000728006 -0.000057930 -0.000077560 7 1 -0.000017853 -0.000000694 -0.000010819 8 1 -0.000028195 0.000000561 0.000001763 9 1 -0.000046992 0.000000734 0.000017807 10 1 -0.000047020 -0.000000891 0.000017864 11 1 -0.000017809 0.000000634 -0.000010882 12 1 -0.000028179 -0.000000661 0.000001769 13 1 0.000077970 0.000038648 -0.000112199 14 1 0.000046441 0.000038816 0.000099271 15 1 0.000078102 -0.000038426 -0.000112199 16 1 0.000046572 -0.000038621 0.000099269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728006 RMS 0.000191639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064197679 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83765 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782156 -1.506688 0.661296 2 6 0 -1.384608 -0.736327 -0.248272 3 6 0 -1.387056 0.731889 -0.248280 4 6 0 -0.787047 1.504266 0.661192 5 6 0 2.071197 0.667043 -0.429101 6 6 0 2.073440 -0.660498 -0.428903 7 1 0 -0.222796 -1.117616 1.500659 8 1 0 -0.803615 -2.585918 0.627340 9 1 0 -1.934075 -1.187985 -1.079970 10 1 0 -1.938140 1.181702 -1.079910 11 1 0 -0.226273 1.117072 1.500481 12 1 0 -0.812108 2.583419 0.627224 13 1 0 2.539509 -1.257687 0.342571 14 1 0 1.601489 -1.256242 -1.199197 15 1 0 2.535245 1.266034 0.342194 16 1 0 1.597234 1.260959 -1.199572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 2.490875 1.468218 0.000000 4 C 3.010958 2.490876 1.335559 0.000000 5 C 3.749092 3.734265 3.463584 3.171631 0.000000 6 C 3.171592 3.463592 3.734488 3.749253 1.327543 7 H 1.081107 2.133998 2.799100 2.810223 3.488751 8 H 1.079978 2.127260 3.480655 4.090358 4.467927 9 H 2.111989 1.094364 2.162604 3.405222 4.461722 10 H 3.405222 2.162604 1.094364 2.111989 4.094290 11 H 2.810223 2.799100 2.133998 1.081107 3.033840 12 H 4.090358 3.480655 2.127260 1.079978 3.619636 13 H 3.346199 4.002450 4.441332 4.335422 2.125883 14 H 3.034126 3.176687 3.713261 4.097140 2.124311 15 H 4.335315 4.441097 4.002301 3.346064 1.081215 16 H 4.096851 3.712883 3.176611 3.034212 1.082128 6 7 8 9 10 6 C 0.000000 7 H 3.033952 0.000000 8 H 3.619439 1.804425 0.000000 9 H 4.094180 3.097270 2.479328 0.000000 10 H 4.462094 3.858576 4.289150 2.369690 0.000000 11 H 3.488690 2.234691 3.848095 3.858575 3.097270 12 H 4.468198 3.848095 5.169344 4.289150 2.479328 13 H 1.081215 2.998519 3.608569 4.694831 5.293714 14 H 1.082128 3.261358 3.299818 3.538232 4.299624 15 H 2.125884 3.824999 5.105569 5.293353 4.694749 16 H 2.124311 4.032539 4.888777 4.299043 3.538287 11 12 13 14 15 11 H 0.000000 12 H 1.804426 0.000000 13 H 3.824891 5.105728 0.000000 14 H 4.032567 4.889198 1.804697 0.000000 15 H 2.998300 3.608534 2.523725 3.099946 0.000000 16 H 3.261314 3.300154 3.099945 2.517204 1.804697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932685 2.3155922 1.6963126 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9919711590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000415 0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000192 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) = 0.722635629231E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 -0.000248984 0.000008387 -0.000031442 2 6 -0.000404317 -0.000006284 0.000081040 3 6 -0.000404451 0.000005010 0.000081206 4 6 -0.000248698 -0.000009289 -0.000031577 5 6 0.000624761 0.000088848 -0.000045206 6 6 0.000625026 -0.000086758 -0.000045162 7 1 -0.000012502 -0.000001399 -0.000016954 8 1 -0.000022307 0.000000732 -0.000000651 9 1 -0.000043539 0.000001433 0.000020981 10 1 -0.000043565 -0.000001586 0.000021067 11 1 -0.000012464 0.000001363 -0.000017045 12 1 -0.000022296 -0.000000814 -0.000000640 13 1 0.000048798 0.000058323 -0.000149530 14 1 0.000057674 0.000058179 0.000141718 15 1 0.000048995 -0.000058213 -0.000149525 16 1 0.000057870 -0.000057933 0.000141721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625026 RMS 0.000169755 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 = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105796021 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09877 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789245 -1.506634 0.660095 2 6 0 -1.397112 -0.736350 -0.245900 3 6 0 -1.399565 0.731872 -0.245904 4 6 0 -0.794127 1.504188 0.659987 5 6 0 2.089912 0.667064 -0.430135 6 6 0 2.092154 -0.660457 -0.429936 7 1 0 -0.224353 -1.117539 1.495771 8 1 0 -0.811324 -2.585878 0.626655 9 1 0 -1.951913 -1.188024 -1.074059 10 1 0 -1.956004 1.181685 -1.073978 11 1 0 -0.227801 1.116988 1.495573 12 1 0 -0.819815 2.583352 0.626543 13 1 0 2.582350 -1.257613 0.326639 14 1 0 1.596181 -1.256172 -1.185247 15 1 0 2.578088 1.266100 0.326261 16 1 0 1.591928 1.260875 -1.185624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335540 0.000000 3 C 2.490829 1.468224 0.000000 4 C 3.010825 2.490830 1.335540 0.000000 5 C 3.768701 3.763356 3.494939 3.194812 0.000000 6 C 3.194784 3.494940 3.763582 3.768851 1.327522 7 H 1.081135 2.134031 2.799085 2.810095 3.499964 8 H 1.079988 2.127264 3.480639 4.090238 4.485042 9 H 2.112013 1.094377 2.162621 3.405201 4.493590 10 H 3.405201 2.162621 1.094378 2.112014 4.129020 11 H 2.810095 2.799085 2.134031 1.081135 3.046732 12 H 4.090238 3.480639 2.127264 1.079988 3.640775 13 H 3.397183 4.054088 4.487929 4.374844 2.125931 14 H 3.026264 3.179998 3.716071 4.091216 2.124336 15 H 4.374748 4.487692 4.053948 3.397041 1.081339 16 H 4.090937 3.715690 3.179930 3.026341 1.082295 6 7 8 9 10 6 C 0.000000 7 H 3.046880 0.000000 8 H 3.640579 1.804416 0.000000 9 H 4.128887 3.097331 2.479388 0.000000 10 H 4.493980 3.858582 4.289169 2.369713 0.000000 11 H 3.499869 2.234530 3.847952 3.858582 3.097332 12 H 4.485310 3.847952 5.169237 4.289169 2.479388 13 H 1.081338 3.043694 3.656681 4.746192 5.339340 14 H 1.082295 3.243674 3.293507 3.550490 4.309703 15 H 2.125931 3.860462 5.139657 5.338963 4.746133 16 H 2.124336 4.018160 4.884412 4.309103 3.550572 11 12 13 14 15 11 H 0.000000 12 H 1.804416 0.000000 13 H 3.860321 5.139814 0.000000 14 H 4.018158 4.884830 1.805085 0.000000 15 H 3.043441 3.656647 2.523717 3.100106 0.000000 16 H 3.243599 3.293843 3.100106 2.517051 1.805085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999646 2.2805092 1.6763002 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7788922626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.721698551480E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199053 0.000012999 -0.000056182 2 6 -0.000368105 -0.000010766 0.000079338 3 6 -0.000368296 0.000009643 0.000079558 4 6 -0.000198759 -0.000013759 -0.000056346 5 6 0.000541238 0.000126989 -0.000018501 6 6 0.000541636 -0.000125178 -0.000018451 7 1 -0.000009092 -0.000002163 -0.000023110 8 1 -0.000017660 0.000001009 -0.000002555 9 1 -0.000039776 0.000002282 0.000024714 10 1 -0.000039795 -0.000002434 0.000024840 11 1 -0.000009068 0.000002148 -0.000023240 12 1 -0.000017652 -0.000001078 -0.000002539 13 1 0.000010919 0.000084544 -0.000198520 14 1 0.000080989 0.000084019 0.000194745 15 1 0.000011202 -0.000084578 -0.000198507 16 1 0.000081271 -0.000083676 0.000194756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541636 RMS 0.000157541 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 = 0.000000238 at pt 17 Maximum DWI gradient std dev = 0.169125681 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35986 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795313 -1.506594 0.658146 2 6 0 -1.409655 -0.736373 -0.243503 3 6 0 -1.412117 0.731854 -0.243500 4 6 0 -0.800186 1.504127 0.658033 5 6 0 2.107646 0.667084 -0.430444 6 6 0 2.109888 -0.660418 -0.430244 7 1 0 -0.224017 -1.117485 1.489496 8 1 0 -0.817994 -2.585851 0.625208 9 1 0 -1.970711 -1.188060 -1.067451 10 1 0 -1.974836 1.181660 -1.067343 11 1 0 -0.227427 1.116932 1.489271 12 1 0 -0.826487 2.583303 0.625102 13 1 0 2.627701 -1.257546 0.307937 14 1 0 1.586410 -1.256083 -1.167097 15 1 0 2.623440 1.266180 0.307557 16 1 0 1.582159 1.260757 -1.167475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 2.490795 1.468229 0.000000 4 C 3.010724 2.490795 1.335525 0.000000 5 C 3.786434 3.791576 3.525319 3.215729 0.000000 6 C 3.215711 3.525312 3.791808 3.786572 1.327504 7 H 1.081170 2.134074 2.799091 2.810008 3.508206 8 H 1.079999 2.127274 3.480633 4.090149 4.500596 9 H 2.112039 1.094392 2.162636 3.405187 4.525521 10 H 3.405186 2.162636 1.094393 2.112039 4.163783 11 H 2.810009 2.799091 2.134074 1.081170 3.056180 12 H 4.090148 3.480633 2.127274 1.079999 3.659946 13 H 3.449884 4.108036 4.536730 4.415859 2.125997 14 H 3.011125 3.177976 3.714308 4.079914 2.124364 15 H 4.415774 4.536491 4.107906 3.449735 1.081482 16 H 4.079645 3.713921 3.177917 3.011192 1.082497 6 7 8 9 10 6 C 0.000000 7 H 3.056374 0.000000 8 H 3.659749 1.804412 0.000000 9 H 4.163619 3.097402 2.479450 0.000000 10 H 4.525938 3.858609 4.289191 2.369724 0.000000 11 H 3.508069 2.234419 3.847854 3.858608 3.097403 12 H 4.500863 3.847853 5.169161 4.289191 2.479450 13 H 1.081482 3.089983 3.706464 4.800200 5.387436 14 H 1.082497 3.217816 3.280519 3.559167 4.316830 15 H 2.125998 3.897031 5.175183 5.387037 4.800171 16 H 2.124364 3.997225 4.875536 4.316202 3.559284 11 12 13 14 15 11 H 0.000000 12 H 1.804413 0.000000 13 H 3.896851 5.175338 0.000000 14 H 3.997186 4.875954 1.805552 0.000000 15 H 3.089687 3.706433 2.523729 3.100298 0.000000 16 H 3.217699 3.280858 3.100298 2.516844 1.805551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081717 2.2481969 1.6574225 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5863470193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000422 0.000001 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720835588942E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-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 -0.000161226 0.000018237 -0.000077100 2 6 -0.000337676 -0.000015606 0.000079017 3 6 -0.000337940 0.000014624 0.000079314 4 6 -0.000160904 -0.000018903 -0.000077309 5 6 0.000475048 0.000172486 0.000003064 6 6 0.000475599 -0.000170896 0.000003125 7 1 -0.000007222 -0.000002917 -0.000028839 8 1 -0.000014071 0.000001324 -0.000004050 9 1 -0.000035939 0.000003177 0.000028570 10 1 -0.000035955 -0.000003332 0.000028753 11 1 -0.000007204 0.000002921 -0.000029028 12 1 -0.000014073 -0.000001385 -0.000004023 13 1 -0.000036137 0.000115746 -0.000254805 14 1 0.000116533 0.000114788 0.000254037 15 1 -0.000035750 -0.000115959 -0.000254784 16 1 0.000116918 -0.000114305 0.000254057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475599 RMS 0.000155782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.247782365 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62097 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800431 -1.506565 0.655550 2 6 0 -1.422065 -0.736396 -0.241114 3 6 0 -1.424538 0.731836 -0.241101 4 6 0 -0.805291 1.504080 0.655431 5 6 0 2.124307 0.667104 -0.430100 6 6 0 2.126548 -0.660382 -0.429900 7 1 0 -0.222075 -1.117450 1.482053 8 1 0 -0.823693 -2.585837 0.623102 9 1 0 -1.990075 -1.188092 -1.060298 10 1 0 -1.994252 1.181631 -1.060150 11 1 0 -0.225431 1.116901 1.481790 12 1 0 -0.832192 2.583268 0.623004 13 1 0 2.674756 -1.257486 0.286242 14 1 0 1.572791 -1.255974 -1.144672 15 1 0 2.670497 1.266271 0.285861 16 1 0 1.568543 1.260608 -1.145051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 2.490770 1.468234 0.000000 4 C 3.010650 2.490770 1.335514 0.000000 5 C 3.802311 3.818676 3.554464 3.234417 0.000000 6 C 3.234413 3.554443 3.818917 3.802436 1.327488 7 H 1.081209 2.134124 2.799114 2.809959 3.513755 8 H 1.080010 2.127287 3.480635 4.090087 4.514595 9 H 2.112064 1.094408 2.162647 3.405178 4.557087 10 H 3.405177 2.162647 1.094408 2.112065 4.198122 11 H 2.809959 2.799114 2.134124 1.081210 3.062501 12 H 4.090086 3.480635 2.127287 1.080010 3.677173 13 H 3.503620 4.163362 4.586906 4.457945 2.126073 14 H 2.989277 3.171048 3.708344 4.063686 2.124385 15 H 4.457873 4.586659 4.163247 3.503461 1.081631 16 H 4.063429 3.707946 3.171004 2.989332 1.082717 6 7 8 9 10 6 C 0.000000 7 H 3.062760 0.000000 8 H 3.676970 1.804412 0.000000 9 H 4.197912 3.097478 2.479511 0.000000 10 H 4.557545 3.858650 4.289214 2.369727 0.000000 11 H 3.513559 2.234353 3.847796 3.858649 3.097479 12 H 4.514866 3.847795 5.169113 4.289214 2.479511 13 H 1.081631 3.137069 3.757278 4.855784 5.437067 14 H 1.082717 3.184402 3.261395 3.564512 4.321210 15 H 2.126073 3.934460 5.211702 5.436633 4.855800 16 H 2.124386 3.970284 4.862541 4.320542 3.564682 11 12 13 14 15 11 H 0.000000 12 H 1.804413 0.000000 13 H 3.934226 5.211860 0.000000 14 H 3.970195 4.862963 1.806058 0.000000 15 H 3.136711 3.757257 2.523760 3.100501 0.000000 16 H 3.184226 3.261745 3.100501 2.516586 1.806057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0177893 2.2186482 1.6397408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4149515563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000416 0.000001 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720020637445E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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 -0.000133701 0.000023057 -0.000093584 2 6 -0.000312515 -0.000019987 0.000079232 3 6 -0.000312863 0.000019160 0.000079643 4 6 -0.000133349 -0.000023689 -0.000093858 5 6 0.000423939 0.000219718 0.000019753 6 6 0.000424646 -0.000218300 0.000019825 7 1 -0.000006389 -0.000003547 -0.000033475 8 1 -0.000011399 0.000001602 -0.000005188 9 1 -0.000032346 0.000003964 0.000031900 10 1 -0.000032338 -0.000004136 0.000032172 11 1 -0.000006405 0.000003577 -0.000033752 12 1 -0.000011400 -0.000001660 -0.000005150 13 1 -0.000089647 0.000148136 -0.000309880 14 1 0.000161216 0.000146678 0.000311094 15 1 -0.000089152 -0.000148551 -0.000309852 16 1 0.000161706 -0.000146023 0.000311119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424646 RMS 0.000162498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332528162 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88211 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804772 -1.506548 0.652458 2 6 0 -1.434232 -0.736418 -0.238750 3 6 0 -1.436721 0.731819 -0.238723 4 6 0 -0.809618 1.504047 0.652331 5 6 0 2.139969 0.667123 -0.429236 6 6 0 2.142209 -0.660349 -0.429035 7 1 0 -0.218962 -1.117435 1.473751 8 1 0 -0.828592 -2.585834 0.620482 9 1 0 -2.009636 -1.188122 -1.052774 10 1 0 -2.013879 1.181598 -1.052573 11 1 0 -0.222253 1.116893 1.473440 12 1 0 -0.837101 2.583248 0.620395 13 1 0 2.722534 -1.257432 0.261561 14 1 0 1.556455 -1.255846 -1.118252 15 1 0 2.718277 1.266371 0.261178 16 1 0 1.552210 1.260432 -1.118633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 2.490753 1.468239 0.000000 4 C 3.010598 2.490753 1.335504 0.000000 5 C 3.816596 3.844623 3.582345 3.251199 0.000000 6 C 3.251211 3.582306 3.844878 3.816706 1.327473 7 H 1.081251 2.134178 2.799151 2.809942 3.517182 8 H 1.080023 2.127303 3.480643 4.090049 4.527250 9 H 2.112087 1.094423 2.162657 3.405172 4.588023 10 H 3.405172 2.162657 1.094424 2.112088 4.231748 11 H 2.809943 2.799151 2.134178 1.081252 3.066360 12 H 4.090049 3.480643 2.127303 1.080023 3.692724 13 H 3.557632 4.219060 4.637544 4.500508 2.126146 14 H 2.962036 3.160306 3.699120 4.043547 2.124392 15 H 4.500450 4.637286 4.218964 3.557462 1.081762 16 H 4.043304 3.698708 3.160282 2.962076 1.082934 6 7 8 9 10 6 C 0.000000 7 H 3.066700 0.000000 8 H 3.692511 1.804415 0.000000 9 H 4.231478 3.097554 2.479566 0.000000 10 H 4.588533 3.858704 4.289238 2.369724 0.000000 11 H 3.516913 2.234331 3.847775 3.858703 3.097556 12 H 4.527528 3.847774 5.169089 4.289238 2.479567 13 H 1.081762 3.184557 3.808408 4.911794 5.487206 14 H 1.082933 3.144796 3.237362 3.567335 4.323509 15 H 2.126146 3.972435 5.248701 5.486727 4.911867 16 H 2.124392 3.938497 4.846287 4.322789 3.567572 11 12 13 14 15 11 H 0.000000 12 H 1.804417 0.000000 13 H 3.972134 5.248866 0.000000 14 H 3.938345 4.846715 1.806551 0.000000 15 H 3.184123 3.808401 2.523807 3.100683 0.000000 16 H 3.144545 3.237725 3.100683 2.516282 1.806551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0285993 2.1915520 1.6231608 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2628044035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000406 0.000001 -0.000035 Rot= 1.000000 0.000000 -0.000333 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719235979193E-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=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114921 0.000026609 -0.000104816 2 6 -0.000291799 -0.000023236 0.000079165 3 6 -0.000292231 0.000022544 0.000079695 4 6 -0.000114533 -0.000027232 -0.000105163 5 6 0.000385686 0.000261666 0.000031610 6 6 0.000386523 -0.000260377 0.000031698 7 1 -0.000006186 -0.000003961 -0.000036450 8 1 -0.000009528 0.000001786 -0.000005977 9 1 -0.000029211 0.000004522 0.000034150 10 1 -0.000029187 -0.000004709 0.000034508 11 1 -0.000006225 0.000004012 -0.000036813 12 1 -0.000009533 -0.000001844 -0.000005926 13 1 -0.000144258 0.000176980 -0.000354154 14 1 0.000209243 0.000174919 0.000356284 15 1 -0.000143668 -0.000177598 -0.000354121 16 1 0.000209825 -0.000174082 0.000356309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386523 RMS 0.000172926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419625101 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804722 -1.506545 0.652510 2 6 0 -1.433866 -0.736418 -0.238874 3 6 0 -1.436355 0.731820 -0.238848 4 6 0 -0.809569 1.504045 0.652383 5 6 0 2.139580 0.667123 -0.429172 6 6 0 2.141819 -0.660350 -0.428971 7 1 0 -0.219243 -1.117433 1.473991 8 1 0 -0.828515 -2.585833 0.620522 9 1 0 -2.008965 -1.188123 -1.053065 10 1 0 -2.013206 1.181601 -1.052864 11 1 0 -0.222536 1.116891 1.473681 12 1 0 -0.837023 2.583247 0.620435 13 1 0 2.723106 -1.257423 0.259616 14 1 0 1.555106 -1.255827 -1.116192 15 1 0 2.718850 1.266363 0.259233 16 1 0 1.550861 1.260409 -1.116573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 2.490735 1.468241 0.000000 4 C 3.010594 2.490735 1.335472 0.000000 5 C 3.816252 3.843912 3.581581 3.250796 0.000000 6 C 3.250808 3.581543 3.844167 3.816362 1.327475 7 H 1.081214 2.134102 2.799093 2.809924 3.517203 8 H 1.080024 2.127286 3.480634 4.090046 4.526938 9 H 2.112009 1.094387 2.162641 3.405125 4.587113 10 H 3.405124 2.162641 1.094387 2.112009 4.230758 11 H 2.809925 2.799093 2.134102 1.081215 3.066388 12 H 4.090045 3.480634 2.127286 1.080024 3.692340 13 H 3.558370 4.219047 4.637529 4.501085 2.125749 14 H 2.959722 3.158074 3.697204 4.041836 2.123992 15 H 4.501026 4.637272 4.218951 3.558201 1.080992 16 H 4.041592 3.696793 3.158048 2.959762 1.082173 6 7 8 9 10 6 C 0.000000 7 H 3.066726 0.000000 8 H 3.692127 1.804388 0.000000 9 H 4.230491 3.097437 2.479506 0.000000 10 H 4.587621 3.858609 4.289205 2.369728 0.000000 11 H 3.516937 2.234326 3.847759 3.858609 3.097437 12 H 4.527215 3.847758 5.169086 4.289205 2.479506 13 H 1.080992 3.186177 3.809060 4.911256 5.486721 14 H 1.082173 3.142693 3.235234 3.565274 4.321796 15 H 2.125749 3.973727 5.249165 5.486243 4.911328 16 H 2.123993 3.936805 4.844843 4.321077 3.565508 11 12 13 14 15 11 H 0.000000 12 H 1.804389 0.000000 13 H 3.973428 5.249329 0.000000 14 H 3.936654 4.845270 1.804737 0.000000 15 H 3.185746 3.809053 2.523789 3.099602 0.000000 16 H 3.142444 3.235597 3.099602 2.516240 1.804737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288054 2.1923274 1.6235555 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2740960414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.719221161116E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000104205 0.000000349 -0.000083576 2 6 -0.000306375 -0.000000625 0.000059354 3 6 -0.000306840 -0.000000371 0.000059740 4 6 -0.000103826 -0.000000722 -0.000083814 5 6 0.000389301 0.000000967 0.000027666 6 6 0.000389269 0.000000333 0.000027697 7 1 0.000007244 -0.000000011 -0.000018397 8 1 -0.000009894 -0.000000004 -0.000006046 9 1 -0.000041674 -0.000000047 0.000016310 10 1 -0.000041834 -0.000000087 0.000016439 11 1 0.000007401 0.000000029 -0.000018517 12 1 -0.000009921 -0.000000030 -0.000006017 13 1 0.000103272 0.000000521 -0.000059011 14 1 -0.000037602 0.000000713 0.000063596 15 1 0.000103279 -0.000000193 -0.000059016 16 1 -0.000037594 -0.000000823 0.000063591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389301 RMS 0.000109893 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 = 0.0007628527 Magnitude of analytic gradient = 0.0007613619 Magnitude of difference = 0.0000048290 Angle between gradients (degrees)= 0.3453 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000896 at pt 63 Maximum DWI gradient std dev = 0.692366353 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14330 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808612 -1.506540 0.649043 2 6 0 -1.446139 -0.736441 -0.236425 3 6 0 -1.448649 0.731803 -0.236381 4 6 0 -0.813442 1.504025 0.648905 5 6 0 2.154889 0.667141 -0.428011 6 6 0 2.157126 -0.660316 -0.427808 7 1 0 -0.215226 -1.117442 1.464942 8 1 0 -0.832955 -2.585842 0.617508 9 1 0 -2.029109 -1.188149 -1.045066 10 1 0 -2.033438 1.181563 -1.044796 11 1 0 -0.218434 1.116910 1.464567 12 1 0 -0.841480 2.583240 0.617437 13 1 0 2.770051 -1.257386 0.234164 14 1 0 1.538905 -1.255704 -1.088439 15 1 0 2.765797 1.266476 0.233778 16 1 0 1.534663 1.260239 -1.088823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 2.490743 1.468246 0.000000 4 C 3.010569 2.490743 1.335495 0.000000 5 C 3.829787 3.869644 3.609209 3.266667 0.000000 6 C 3.266696 3.609147 3.869917 3.829878 1.327459 7 H 1.081293 2.134235 2.799204 2.809959 3.519296 8 H 1.080037 2.127318 3.480657 4.090034 4.538966 9 H 2.112106 1.094438 2.162665 3.405171 4.618300 10 H 3.405170 2.162666 1.094439 2.112107 4.264638 11 H 2.809960 2.799204 2.134236 1.081295 3.068681 12 H 4.090034 3.480657 2.127317 1.080037 3.707104 13 H 3.611237 4.274236 4.687827 4.542998 2.126195 14 H 2.931313 3.147387 3.688044 4.020946 2.124367 15 H 4.542958 4.687555 4.274165 3.611055 1.081839 16 H 4.020719 3.687614 3.147389 2.931336 1.083106 6 7 8 9 10 6 C 0.000000 7 H 3.069123 0.000000 8 H 3.706875 1.804420 0.000000 9 H 4.264291 3.097630 2.479613 0.000000 10 H 4.618877 3.858770 4.289260 2.369716 0.000000 11 H 3.518935 2.234354 3.847794 3.858769 3.097632 12 H 4.539255 3.847792 5.169089 4.289261 2.479614 13 H 1.081839 3.232070 3.859197 4.967208 5.536942 14 H 1.083106 3.100942 3.210178 3.568916 4.324790 15 H 2.126195 4.010652 5.285700 5.536402 4.967355 16 H 2.124367 3.903485 4.827994 4.324002 3.569240 11 12 13 14 15 11 H 0.000000 12 H 1.804422 0.000000 13 H 4.010264 5.285874 0.000000 14 H 3.903252 4.828430 1.806932 0.000000 15 H 3.231539 3.859211 2.523866 3.100793 0.000000 16 H 3.100596 3.210562 3.100793 2.515947 1.806932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0402928 2.1663048 1.6074303 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1255407983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000408 0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718472688872E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103782 0.000028836 -0.000110404 2 6 -0.000274114 -0.000025331 0.000078512 3 6 -0.000274641 0.000024786 0.000079196 4 6 -0.000103357 -0.000029494 -0.000110839 5 6 0.000358075 0.000285784 0.000038467 6 6 0.000358968 -0.000284589 0.000038571 7 1 -0.000006523 -0.000004160 -0.000037695 8 1 -0.000008355 0.000001886 -0.000006409 9 1 -0.000026410 0.000004843 0.000035211 10 1 -0.000026362 -0.000005055 0.000035684 11 1 -0.000006594 0.000004236 -0.000038168 12 1 -0.000008363 -0.000001947 -0.000006342 13 1 -0.000186477 0.000193659 -0.000372600 14 1 0.000246572 0.000190895 0.000374688 15 1 -0.000185838 -0.000194439 -0.000372575 16 1 0.000247200 -0.000189911 0.000374702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374702 RMS 0.000179074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.461823342 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808568 -1.506537 0.649119 2 6 0 -1.445699 -0.736441 -0.236583 3 6 0 -1.448209 0.731805 -0.236540 4 6 0 -0.813398 1.504023 0.648981 5 6 0 2.154435 0.667141 -0.427939 6 6 0 2.156673 -0.660318 -0.427736 7 1 0 -0.215588 -1.117440 1.465262 8 1 0 -0.832881 -2.585840 0.617570 9 1 0 -2.028291 -1.188151 -1.045443 10 1 0 -2.032616 1.181567 -1.045175 11 1 0 -0.218799 1.116907 1.464888 12 1 0 -0.841405 2.583239 0.617498 13 1 0 2.770544 -1.257375 0.231991 14 1 0 1.537512 -1.255683 -1.086144 15 1 0 2.766290 1.266465 0.231605 16 1 0 1.533271 1.260214 -1.086529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 2.490724 1.468248 0.000000 4 C 3.010564 2.490724 1.335460 0.000000 5 C 3.829401 3.868801 3.608304 3.266215 0.000000 6 C 3.266244 3.608243 3.869074 3.829492 1.327460 7 H 1.081254 2.134153 2.799141 2.809940 3.519367 8 H 1.080038 2.127299 3.480647 4.090031 4.538615 9 H 2.112021 1.094399 2.162648 3.405119 4.617208 10 H 3.405118 2.162648 1.094399 2.112021 4.263451 11 H 2.809941 2.799141 2.134153 1.081255 3.068766 12 H 4.090030 3.480647 2.127299 1.080038 3.706673 13 H 3.611941 4.274066 4.687668 4.543549 2.125760 14 H 2.928849 3.144983 3.685982 4.019132 2.123930 15 H 4.543508 4.687396 4.273994 3.611759 1.080997 16 H 4.018905 3.685553 3.144984 2.928873 1.082276 6 7 8 9 10 6 C 0.000000 7 H 3.069205 0.000000 8 H 3.706444 1.804392 0.000000 9 H 4.263108 3.097504 2.479547 0.000000 10 H 4.617782 3.858668 4.289224 2.369722 0.000000 11 H 3.519008 2.234350 3.847777 3.858668 3.097504 12 H 4.538903 3.847775 5.169086 4.289225 2.479547 13 H 1.080997 3.233809 3.859814 4.966432 5.536239 14 H 1.082276 3.098733 3.207916 3.566675 4.322926 15 H 2.125760 4.012045 5.286139 5.535702 4.966576 16 H 2.123931 3.901715 4.826465 4.322141 3.566995 11 12 13 14 15 11 H 0.000000 12 H 1.804394 0.000000 13 H 4.011661 5.286312 0.000000 14 H 3.901485 4.826900 1.804952 0.000000 15 H 3.233282 3.859827 2.523844 3.099611 0.000000 16 H 3.098390 3.208300 3.099612 2.515901 1.804952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404749 2.1671852 1.6078892 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1381203595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.718455215558E-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 -0.000091658 0.000000131 -0.000086749 2 6 -0.000290541 -0.000000641 0.000056846 3 6 -0.000291129 -0.000000301 0.000057337 4 6 -0.000091222 -0.000000462 -0.000087038 5 6 0.000362061 0.000001118 0.000033258 6 6 0.000362015 0.000000089 0.000033312 7 1 0.000007799 -0.000000063 -0.000018550 8 1 -0.000008718 -0.000000024 -0.000006416 9 1 -0.000039957 -0.000000035 0.000016075 10 1 -0.000040156 -0.000000093 0.000016238 11 1 0.000007990 0.000000084 -0.000018699 12 1 -0.000008756 -0.000000007 -0.000006378 13 1 0.000098809 0.000000656 -0.000063288 14 1 -0.000037684 0.000000870 0.000068680 15 1 0.000098819 -0.000000343 -0.000063297 16 1 -0.000037672 -0.000000979 0.000068671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362061 RMS 0.000103730 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 = 0.0007208623 Magnitude of analytic gradient = 0.0007186592 Magnitude of difference = 0.0000063732 Angle between gradients (degrees)= 0.4761 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765210273 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40452 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812227 -1.506541 0.645481 2 6 0 -1.457822 -0.736464 -0.234127 3 6 0 -1.460360 0.731788 -0.234060 4 6 0 -0.817038 1.504013 0.645329 5 6 0 2.169376 0.667158 -0.426611 6 6 0 2.171611 -0.660285 -0.426405 7 1 0 -0.211365 -1.117471 1.455957 8 1 0 -0.837049 -2.585859 0.614347 9 1 0 -2.048307 -1.188176 -1.037314 10 1 0 -2.052747 1.181528 -1.036954 11 1 0 -0.214469 1.116949 1.455501 12 1 0 -0.845594 2.583243 0.614297 13 1 0 2.816680 -1.257344 0.204397 14 1 0 1.521397 -1.255553 -1.055965 15 1 0 2.812431 1.266581 0.204005 16 1 0 1.517162 1.260037 -1.056356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 2.490740 1.468254 0.000000 4 C 3.010558 2.490740 1.335485 0.000000 5 C 3.842434 3.894068 3.635414 3.281471 0.000000 6 C 3.281521 3.635321 3.894365 3.842502 1.327445 7 H 1.081334 2.134292 2.799269 2.810007 3.520922 8 H 1.080053 2.127330 3.480675 4.090039 4.550198 9 H 2.112119 1.094452 2.162674 3.405171 4.648017 10 H 3.405171 2.162674 1.094453 2.112120 4.296908 11 H 2.810008 2.799269 2.134294 1.081336 3.070403 12 H 4.090038 3.480675 2.127330 1.080053 3.720876 13 H 3.664099 4.328393 4.737295 4.585130 2.126236 14 H 2.898917 3.133787 3.676402 3.997235 2.124330 15 H 4.585112 4.737004 4.328354 3.663903 1.081899 16 H 3.997031 3.675950 3.133825 2.898921 1.083267 6 7 8 9 10 6 C 0.000000 7 H 3.070974 0.000000 8 H 3.720623 1.804426 0.000000 9 H 4.296462 3.097701 2.479647 0.000000 10 H 4.648682 3.858846 4.289280 2.369708 0.000000 11 H 3.520441 2.234422 3.847848 3.858845 3.097704 12 H 4.550501 3.847846 5.169109 4.289281 2.479648 13 H 1.081899 3.279485 3.909315 5.021427 5.585729 14 H 1.083267 3.054715 3.181497 3.570389 4.325995 15 H 2.126237 4.049004 5.322441 5.585112 5.021670 16 H 2.124330 3.866790 4.808792 4.325121 3.570825 11 12 13 14 15 11 H 0.000000 12 H 1.804428 0.000000 13 H 4.048505 5.322629 0.000000 14 H 3.866453 4.809239 1.807283 0.000000 15 H 3.278834 3.909359 2.523929 3.100879 0.000000 16 H 3.054250 3.181913 3.100879 2.515593 1.807283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525375 2.1422412 1.5922547 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9976410669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000403 0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717732909120E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-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 -0.000098969 0.000029039 -0.000109499 2 6 -0.000258656 -0.000025650 0.000076466 3 6 -0.000259292 0.000025255 0.000077332 4 6 -0.000098504 -0.000029762 -0.000110033 5 6 0.000339092 0.000303685 0.000040275 6 6 0.000339997 -0.000302556 0.000040406 7 1 -0.000007042 -0.000004066 -0.000036744 8 1 -0.000007792 0.000001847 -0.000006460 9 1 -0.000024136 0.000004822 0.000034608 10 1 -0.000024064 -0.000005065 0.000035209 11 1 -0.000007146 0.000004170 -0.000037340 12 1 -0.000007805 -0.000001914 -0.000006374 13 1 -0.000226798 0.000206257 -0.000379805 14 1 0.000283297 0.000202623 0.000380882 15 1 -0.000226131 -0.000207200 -0.000379795 16 1 0.000283948 -0.000201485 0.000380871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380882 RMS 0.000184059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511362490 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812186 -1.506539 0.645579 2 6 0 -1.457322 -0.736464 -0.234312 3 6 0 -1.459859 0.731790 -0.234246 4 6 0 -0.816997 1.504012 0.645428 5 6 0 2.168869 0.667158 -0.426535 6 6 0 2.171104 -0.660287 -0.426330 7 1 0 -0.211791 -1.117470 1.456351 8 1 0 -0.836975 -2.585859 0.614427 9 1 0 -2.047371 -1.188177 -1.037765 10 1 0 -2.051806 1.181532 -1.037409 11 1 0 -0.214900 1.116947 1.455897 12 1 0 -0.845519 2.583242 0.614377 13 1 0 2.817094 -1.257331 0.202001 14 1 0 1.519984 -1.255532 -1.053453 15 1 0 2.812845 1.266569 0.201609 16 1 0 1.515749 1.260013 -1.053844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 2.490720 1.468256 0.000000 4 C 3.010554 2.490721 1.335449 0.000000 5 C 3.842014 3.893117 3.634394 3.280979 0.000000 6 C 3.281028 3.634301 3.893413 3.842083 1.327446 7 H 1.081295 2.134211 2.799206 2.809989 3.521036 8 H 1.080054 2.127311 3.480664 4.090036 4.549814 9 H 2.112034 1.094413 2.162657 3.405119 4.646778 10 H 3.405118 2.162657 1.094413 2.112034 4.295561 11 H 2.809990 2.799206 2.134211 1.081296 3.070540 12 H 4.090036 3.480664 2.127310 1.080054 3.720405 13 H 3.664770 4.328083 4.737008 4.585658 2.125773 14 H 2.896330 3.131257 3.674236 3.995342 2.123867 15 H 4.585639 4.736718 4.328043 3.664575 1.081002 16 H 3.995137 3.673785 3.131294 2.896336 1.082386 6 7 8 9 10 6 C 0.000000 7 H 3.071105 0.000000 8 H 3.720153 1.804399 0.000000 9 H 4.295120 3.097575 2.479579 0.000000 10 H 4.647438 3.858744 4.289243 2.369713 0.000000 11 H 3.520561 2.234420 3.847833 3.858743 3.097575 12 H 4.550117 3.847831 5.169108 4.289245 2.479579 13 H 1.081002 3.281326 3.909898 5.020441 5.584835 14 H 1.082385 3.052412 3.179127 3.568025 4.324028 15 H 2.125773 4.050486 5.322856 5.584221 5.020680 16 H 2.123868 3.864957 4.807199 4.323160 3.568455 11 12 13 14 15 11 H 0.000000 12 H 1.804400 0.000000 13 H 4.049992 5.323044 0.000000 14 H 3.864624 4.807645 1.805177 0.000000 15 H 3.280680 3.909941 2.523903 3.099623 0.000000 16 H 3.051952 3.179541 3.099624 2.515548 1.805177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526916 2.1432015 1.5927641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0111956938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.717713355737E-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 -0.000086660 -0.000000057 -0.000084889 2 6 -0.000275755 -0.000000659 0.000054539 3 6 -0.000276487 -0.000000233 0.000055157 4 6 -0.000086156 -0.000000259 -0.000085235 5 6 0.000343324 0.000001320 0.000033651 6 6 0.000343249 -0.000000175 0.000033748 7 1 0.000007226 -0.000000115 -0.000017903 8 1 -0.000008155 -0.000000041 -0.000006390 9 1 -0.000037829 -0.000000025 0.000015480 10 1 -0.000038074 -0.000000096 0.000015684 11 1 0.000007456 0.000000134 -0.000018087 12 1 -0.000008205 0.000000012 -0.000006341 13 1 0.000092391 0.000000822 -0.000065752 14 1 -0.000034373 0.000001028 0.000071060 15 1 0.000092405 -0.000000531 -0.000065768 16 1 -0.000034356 -0.000001125 0.000071044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343324 RMS 0.000098784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006872864 Magnitude of analytic gradient = 0.0006843930 Magnitude of difference = 0.0000079347 Angle between gradients (degrees)= 0.6172 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821775673 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66572 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815932 -1.506550 0.641947 2 6 0 -1.469390 -0.736487 -0.231831 3 6 0 -1.471964 0.731774 -0.231734 4 6 0 -0.820719 1.504009 0.641779 5 6 0 2.183847 0.667175 -0.425236 6 6 0 2.186077 -0.660254 -0.425024 7 1 0 -0.207888 -1.117522 1.447119 8 1 0 -0.841175 -2.585886 0.611161 9 1 0 -2.067148 -1.188201 -1.029637 10 1 0 -2.071730 1.181494 -1.029161 11 1 0 -0.210860 1.117009 1.446558 12 1 0 -0.849751 2.583254 0.611140 13 1 0 2.861828 -1.257302 0.172829 14 1 0 1.505362 -1.255401 -1.021803 15 1 0 2.857587 1.266682 0.172426 16 1 0 1.501136 1.259841 -1.022205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 2.490741 1.468264 0.000000 4 C 3.010563 2.490742 1.335475 0.000000 5 C 3.855208 3.918394 3.661498 3.296396 0.000000 6 C 3.296469 3.661363 3.918721 3.855247 1.327431 7 H 1.081371 2.134350 2.799345 2.810082 3.522960 8 H 1.080070 2.127337 3.480695 4.090061 4.561500 9 H 2.112127 1.094465 2.162683 3.405174 4.677465 10 H 3.405174 2.162684 1.094466 2.112129 4.328878 11 H 2.810084 2.799346 2.134352 1.081373 3.072553 12 H 4.090060 3.480695 2.127337 1.080070 3.734722 13 H 3.715928 4.381147 4.785588 4.626652 2.126253 14 H 2.866975 3.121295 3.665726 3.973979 2.124272 15 H 4.626663 4.785274 4.381152 3.715717 1.081912 16 H 3.973805 3.665248 3.121382 2.866963 1.083383 6 7 8 9 10 6 C 0.000000 7 H 3.073286 0.000000 8 H 3.734434 1.804431 0.000000 9 H 4.328304 3.097767 2.479667 0.000000 10 H 4.678241 3.858931 4.289297 2.369699 0.000000 11 H 3.522328 2.234533 3.847936 3.858930 3.097771 12 H 4.561823 3.847934 5.169147 4.289298 2.479668 13 H 1.081912 3.326637 3.958473 5.074003 5.633161 14 H 1.083383 3.008291 3.153252 3.573151 4.328291 15 H 2.126254 4.087348 5.358695 5.632444 5.074371 16 H 2.124272 3.830167 4.789981 4.327311 3.573732 11 12 13 14 15 11 H 0.000000 12 H 1.804434 0.000000 13 H 4.086704 5.358900 0.000000 14 H 3.829694 4.790442 1.807525 0.000000 15 H 3.325836 3.958559 2.523988 3.100903 0.000000 16 H 3.007678 3.153713 3.100903 2.515246 1.807525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649638 2.1185673 1.5772620 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8725246678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000402 0.000001 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717022799443E-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=1.91D-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 -0.000099314 0.000027776 -0.000102561 2 6 -0.000243838 -0.000024648 0.000073096 3 6 -0.000244599 0.000024414 0.000074178 4 6 -0.000098808 -0.000028593 -0.000103206 5 6 0.000326174 0.000306168 0.000037144 6 6 0.000327003 -0.000305086 0.000037311 7 1 -0.000007815 -0.000003759 -0.000034042 8 1 -0.000007714 0.000001729 -0.000006137 9 1 -0.000022068 0.000004549 0.000032637 10 1 -0.000021974 -0.000004828 0.000033387 11 1 -0.000007952 0.000003892 -0.000034777 12 1 -0.000007734 -0.000001804 -0.000006028 13 1 -0.000253053 0.000208356 -0.000366546 14 1 0.000306740 0.000203871 0.000366089 15 1 -0.000252408 -0.000209430 -0.000366574 16 1 0.000307361 -0.000202606 0.000366030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366574 RMS 0.000182886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552832249 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815889 -1.506548 0.642058 2 6 0 -1.468853 -0.736487 -0.232039 3 6 0 -1.471425 0.731776 -0.231943 4 6 0 -0.820677 1.504008 0.641890 5 6 0 2.183302 0.667175 -0.425151 6 6 0 2.185533 -0.660256 -0.424939 7 1 0 -0.208347 -1.117523 1.447561 8 1 0 -0.841098 -2.585886 0.611248 9 1 0 -2.066143 -1.188202 -1.030143 10 1 0 -2.070718 1.181498 -1.029672 11 1 0 -0.211325 1.117008 1.447005 12 1 0 -0.849671 2.583254 0.611226 13 1 0 2.862189 -1.257289 0.170262 14 1 0 1.503934 -1.255383 -1.019112 15 1 0 2.857948 1.266668 0.169859 16 1 0 1.499708 1.259819 -1.019514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 2.490723 1.468265 0.000000 4 C 3.010560 2.490723 1.335440 0.000000 5 C 3.854757 3.917371 3.660401 3.295870 0.000000 6 C 3.295941 3.660268 3.917696 3.854797 1.327432 7 H 1.081335 2.134273 2.799287 2.810067 3.523092 8 H 1.080071 2.127319 3.480684 4.090059 4.561088 9 H 2.112045 1.094428 2.162667 3.405125 4.676133 10 H 3.405124 2.162666 1.094428 2.112045 4.327431 11 H 2.810069 2.799287 2.134273 1.081336 3.072712 12 H 4.090058 3.480684 2.127319 1.080071 3.734216 13 H 3.716582 4.380754 4.785223 4.627169 2.125785 14 H 2.864288 3.118686 3.663496 3.972026 2.123808 15 H 4.627178 4.784910 4.380757 3.716373 1.081007 16 H 3.971851 3.663020 3.118771 2.864277 1.082495 6 7 8 9 10 6 C 0.000000 7 H 3.073437 0.000000 8 H 3.733930 1.804406 0.000000 9 H 4.326864 3.097648 2.479601 0.000000 10 H 4.676904 3.858835 4.289262 2.369704 0.000000 11 H 3.522466 2.234533 3.847925 3.858834 3.097648 12 H 4.561410 3.847922 5.169147 4.289263 2.479601 13 H 1.081007 3.328546 3.959037 5.072889 5.632148 14 H 1.082495 3.005892 3.150792 3.570726 4.326273 15 H 2.125785 4.088894 5.359099 5.631436 5.073251 16 H 2.123808 3.828273 4.788341 4.325300 3.571300 11 12 13 14 15 11 H 0.000000 12 H 1.804408 0.000000 13 H 4.088257 5.359303 0.000000 14 H 3.827805 4.788800 1.805400 0.000000 15 H 3.327753 3.959122 2.523960 3.099637 0.000000 16 H 3.005287 3.151251 3.099638 2.515206 1.805400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650944 2.1195756 1.5778031 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8865537763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.717003074575E-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 -0.000087733 -0.000000199 -0.000078120 2 6 -0.000260699 -0.000000662 0.000052030 3 6 -0.000261606 -0.000000177 0.000052805 4 6 -0.000087147 -0.000000124 -0.000078527 5 6 0.000330400 0.000001550 0.000029312 6 6 0.000330281 -0.000000447 0.000029482 7 1 0.000005679 -0.000000156 -0.000016453 8 1 -0.000008079 -0.000000053 -0.000005975 9 1 -0.000035200 -0.000000019 0.000014470 10 1 -0.000035500 -0.000000093 0.000014724 11 1 0.000005957 0.000000169 -0.000016680 12 1 -0.000008145 0.000000024 -0.000005912 13 1 0.000084136 0.000000995 -0.000065651 14 1 -0.000028264 0.000001161 0.000070103 15 1 0.000084158 -0.000000733 -0.000065679 16 1 -0.000028238 -0.000001237 0.000070074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330400 RMS 0.000094361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006570812 Magnitude of analytic gradient = 0.0006537541 Magnitude of difference = 0.0000090687 Angle between gradients (degrees)= 0.7375 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855810669 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92686 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820020 -1.506565 0.638611 2 6 0 -1.480932 -0.736511 -0.229533 3 6 0 -1.483553 0.731761 -0.229396 4 6 0 -0.824777 1.504009 0.638423 5 6 0 2.198676 0.667193 -0.424060 6 6 0 2.200899 -0.660222 -0.423838 7 1 0 -0.205274 -1.117592 1.438748 8 1 0 -0.845617 -2.585919 0.608107 9 1 0 -2.085531 -1.188227 -1.022181 10 1 0 -2.090299 1.181462 -1.021552 11 1 0 -0.208075 1.117084 1.438052 12 1 0 -0.854232 2.583270 0.608125 13 1 0 2.905150 -1.257258 0.140129 14 1 0 1.491889 -1.255260 -0.986963 15 1 0 2.900922 1.266774 0.139707 16 1 0 1.487679 1.259664 -0.987386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 2.490746 1.468275 0.000000 4 C 3.010578 2.490746 1.335464 0.000000 5 C 3.868722 3.943062 3.687936 3.312159 0.000000 6 C 3.312257 3.687744 3.943427 3.868723 1.327417 7 H 1.081402 2.134406 2.799430 2.810178 3.526256 8 H 1.080088 2.127340 3.480714 4.090093 4.573382 9 H 2.112130 1.094477 2.162693 3.405179 4.706885 10 H 3.405179 2.162694 1.094479 2.112132 4.360822 11 H 2.810180 2.799431 2.134408 1.081405 3.076087 12 H 4.090092 3.480714 2.127339 1.080088 3.749268 13 H 3.766633 4.432329 4.832542 4.667467 2.126247 14 H 2.837353 3.111345 3.657242 3.952517 2.124202 15 H 4.667518 4.832198 4.432392 3.766408 1.081887 16 H 3.952387 3.656734 3.111503 2.837325 1.083455 6 7 8 9 10 6 C 0.000000 7 H 3.077025 0.000000 8 H 3.748930 1.804435 0.000000 9 H 4.360080 3.097827 2.479671 0.000000 10 H 4.707807 3.859022 4.289310 2.369694 0.000000 11 H 3.525423 2.234678 3.848051 3.859022 3.097832 12 H 4.573732 3.848047 5.169196 4.289311 2.479672 13 H 1.081887 3.373522 4.006569 5.124708 5.679029 14 H 1.083455 2.963679 3.127113 3.578222 4.332538 15 H 2.126248 4.125671 5.394367 5.678181 5.125240 16 H 2.124201 3.795203 4.772669 4.331422 3.578995 11 12 13 14 15 11 H 0.000000 12 H 1.804439 0.000000 13 H 4.124836 5.394593 0.000000 14 H 3.794548 4.773145 1.807663 0.000000 15 H 3.372532 4.006715 2.524036 3.100873 0.000000 16 H 2.962880 3.127641 3.100872 2.514927 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0771862 2.0946124 1.5621406 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7440107489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.716352289177E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102808 0.000025100 -0.000090339 2 6 -0.000228671 -0.000022343 0.000068069 3 6 -0.000229588 0.000022288 0.000069417 4 6 -0.000102249 -0.000026043 -0.000091112 5 6 0.000316304 0.000295519 0.000029886 6 6 0.000316965 -0.000294469 0.000030109 7 1 -0.000008571 -0.000003261 -0.000029830 8 1 -0.000007960 0.000001540 -0.000005486 9 1 -0.000020208 0.000004037 0.000029350 10 1 -0.000020089 -0.000004360 0.000030278 11 1 -0.000008743 0.000003426 -0.000030728 12 1 -0.000007990 -0.000001625 -0.000005348 13 1 -0.000264628 0.000201395 -0.000337512 14 1 0.000315876 0.000196304 0.000335489 15 1 -0.000264055 -0.000202576 -0.000337601 16 1 0.000316415 -0.000194934 0.000335359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337601 RMS 0.000175956 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 = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.579945258 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819969 -1.506565 0.638720 2 6 0 -1.480391 -0.736511 -0.229749 3 6 0 -1.483010 0.731763 -0.229614 4 6 0 -0.824728 1.504009 0.638532 5 6 0 2.198120 0.667192 -0.423963 6 6 0 2.200344 -0.660224 -0.423742 7 1 0 -0.205722 -1.117595 1.439199 8 1 0 -0.845531 -2.585920 0.608189 9 1 0 -2.084527 -1.188228 -1.022705 10 1 0 -2.089285 1.181466 -1.022082 11 1 0 -0.208533 1.117085 1.438508 12 1 0 -0.854145 2.583272 0.608205 13 1 0 2.905470 -1.257244 0.137464 14 1 0 1.490485 -1.255246 -0.984160 15 1 0 2.901242 1.266760 0.137042 16 1 0 1.486274 1.259647 -0.984583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 2.490730 1.468276 0.000000 4 C 3.010577 2.490730 1.335432 0.000000 5 C 3.868252 3.942023 3.686822 3.311611 0.000000 6 C 3.311707 3.686633 3.942386 3.868254 1.327418 7 H 1.081371 2.134337 2.799379 2.810168 3.526372 8 H 1.080089 2.127322 3.480705 4.090094 4.572952 9 H 2.112056 1.094444 2.162679 3.405135 4.705544 10 H 3.405133 2.162678 1.094444 2.112056 4.359365 11 H 2.810170 2.799379 2.134337 1.081372 3.076229 12 H 4.090093 3.480705 2.127322 1.080089 3.748740 13 H 3.767268 4.431906 4.832148 4.667972 2.125794 14 H 2.834624 3.108750 3.655026 3.950548 2.123756 15 H 4.668020 4.831805 4.431966 3.767045 1.081013 16 H 3.950417 3.654521 3.108905 2.834598 1.082600 6 7 8 9 10 6 C 0.000000 7 H 3.077157 0.000000 8 H 3.748405 1.804414 0.000000 9 H 4.358631 3.097720 2.479611 0.000000 10 H 4.706458 3.858937 4.289277 2.369698 0.000000 11 H 3.525548 2.234683 3.848044 3.858937 3.097721 12 H 4.573301 3.848041 5.169199 4.289279 2.479610 13 H 1.081013 3.375431 4.007115 5.123556 5.677977 14 H 1.082599 2.961205 3.124618 3.575848 4.330560 15 H 2.125794 4.127225 5.394759 5.677136 5.124080 16 H 2.123756 3.793264 4.771019 4.329453 3.576610 11 12 13 14 15 11 H 0.000000 12 H 1.804416 0.000000 13 H 4.126399 5.394985 0.000000 14 H 3.792617 4.771492 1.805610 0.000000 15 H 3.374451 4.007260 2.524007 3.099652 0.000000 16 H 2.960417 3.125143 3.099653 2.514896 1.805610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773065 2.0956212 1.5626848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7579354850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.716334069587E-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 -0.000092778 -0.000000283 -0.000067266 2 6 -0.000244341 -0.000000636 0.000048935 3 6 -0.000245464 -0.000000145 0.000049906 4 6 -0.000092089 -0.000000065 -0.000067743 5 6 0.000320259 0.000001714 0.000021370 6 6 0.000320070 -0.000000640 0.000021654 7 1 0.000003441 -0.000000178 -0.000014322 8 1 -0.000008329 -0.000000058 -0.000005227 9 1 -0.000032075 -0.000000018 0.000013051 10 1 -0.000032444 -0.000000084 0.000013366 11 1 0.000003778 0.000000183 -0.000014600 12 1 -0.000008412 0.000000028 -0.000005145 13 1 0.000074690 0.000001108 -0.000062786 14 1 -0.000020535 0.000001213 0.000065843 15 1 0.000074725 -0.000000877 -0.000062831 16 1 -0.000020497 -0.000001262 0.000065795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320259 RMS 0.000089979 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 = 0.0006266622 Magnitude of analytic gradient = 0.0006233898 Magnitude of difference = 0.0000093239 Angle between gradients (degrees)= 0.8004 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872912373 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18793 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824723 -1.506583 0.635622 2 6 0 -1.492504 -0.736536 -0.227236 3 6 0 -1.495188 0.731748 -0.227045 4 6 0 -0.829442 1.504009 0.635409 5 6 0 2.214151 0.667212 -0.423232 6 6 0 2.216363 -0.660190 -0.422993 7 1 0 -0.203910 -1.117676 1.431128 8 1 0 -0.850597 -2.585955 0.605328 9 1 0 -2.103351 -1.188255 -1.015093 10 1 0 -2.108364 1.181435 -1.014258 11 1 0 -0.206488 1.117167 1.430251 12 1 0 -0.859268 2.583287 0.605400 13 1 0 2.946420 -1.257209 0.107044 14 1 0 1.481761 -1.255137 -0.952460 15 1 0 2.942215 1.266854 0.106588 16 1 0 1.477576 1.259517 -0.952919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 2.490752 1.468287 0.000000 4 C 3.010595 2.490752 1.335451 0.000000 5 C 3.883466 3.968402 3.715084 3.329326 0.000000 6 C 3.329452 3.714814 3.968816 3.883413 1.327404 7 H 1.081428 2.134458 2.799519 2.810283 3.531501 8 H 1.080107 2.127335 3.480732 4.090129 4.586253 9 H 2.112128 1.094488 2.162705 3.405185 4.736442 10 H 3.405184 2.162706 1.094490 2.112131 4.392935 11 H 2.810287 2.799520 2.134461 1.081431 3.081778 12 H 4.090127 3.480732 2.127335 1.080107 3.765015 13 H 3.816163 4.481839 4.878057 4.707508 2.126219 14 H 2.811601 3.105020 3.651872 3.933939 2.124124 15 H 4.707615 4.877677 4.481985 3.815926 1.081830 16 H 3.933871 3.651330 3.105278 2.811564 1.083484 6 7 8 9 10 6 C 0.000000 7 H 3.082983 0.000000 8 H 3.764606 1.804437 0.000000 9 H 4.391966 3.097879 2.479661 0.000000 10 H 4.737556 3.859115 4.289319 2.369695 0.000000 11 H 3.530399 2.234845 3.848180 3.859115 3.097885 12 H 4.586637 3.848175 5.169249 4.289320 2.479662 13 H 1.081829 3.420124 4.053541 5.173406 5.723211 14 H 1.083484 2.922649 3.104461 3.586283 4.339320 15 H 2.126220 4.163951 5.429392 5.722190 5.174161 16 H 2.124124 3.763259 4.757748 4.338028 3.587314 11 12 13 14 15 11 H 0.000000 12 H 1.804442 0.000000 13 H 4.162855 5.429644 0.000000 14 H 3.762356 4.758240 1.807699 0.000000 15 H 3.418891 4.053774 2.524066 3.100797 0.000000 16 H 2.921615 3.105087 3.100795 2.514657 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888411 2.0698993 1.5466730 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6071546541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.715729872927E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-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 -0.000107005 0.000021425 -0.000074671 2 6 -0.000212332 -0.000019079 0.000061435 3 6 -0.000213451 0.000019232 0.000063122 4 6 -0.000106369 -0.000022522 -0.000075600 5 6 0.000306066 0.000273594 0.000020136 6 6 0.000306454 -0.000272570 0.000020442 7 1 -0.000009116 -0.000002650 -0.000024712 8 1 -0.000008314 0.000001312 -0.000004614 9 1 -0.000018474 0.000003363 0.000025117 10 1 -0.000018333 -0.000003738 0.000026261 11 1 -0.000009320 0.000002854 -0.000025808 12 1 -0.000008357 -0.000001408 -0.000004437 13 1 -0.000260775 0.000186525 -0.000297362 14 1 0.000309632 0.000181330 0.000294230 15 1 -0.000260335 -0.000187801 -0.000297540 16 1 0.000310031 -0.000179865 0.000294001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310031 RMS 0.000163835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587858208 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824662 -1.506584 0.635717 2 6 0 -1.491990 -0.736535 -0.227449 3 6 0 -1.494671 0.731750 -0.227260 4 6 0 -0.829383 1.504010 0.635504 5 6 0 2.213611 0.667212 -0.423123 6 6 0 2.215823 -0.660191 -0.422884 7 1 0 -0.204315 -1.117681 1.431552 8 1 0 -0.850503 -2.585957 0.605393 9 1 0 -2.102409 -1.188255 -1.015600 10 1 0 -2.107409 1.181438 -1.014773 11 1 0 -0.206904 1.117171 1.430682 12 1 0 -0.859171 2.583289 0.605464 13 1 0 2.946718 -1.257196 0.104354 14 1 0 1.480410 -1.255127 -0.949611 15 1 0 2.942512 1.266840 0.103898 16 1 0 1.476224 1.259505 -0.950070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 2.490738 1.468287 0.000000 4 C 3.010597 2.490739 1.335424 0.000000 5 C 3.882992 3.967401 3.714011 3.328774 0.000000 6 C 3.328898 3.713745 3.967812 3.882941 1.327404 7 H 1.081402 2.134400 2.799477 2.810279 3.531575 8 H 1.080108 2.127320 3.480724 4.090132 4.585820 9 H 2.112065 1.094460 2.162693 3.405148 4.735167 10 H 3.405145 2.162693 1.094461 2.112065 4.391548 11 H 2.810281 2.799477 2.134401 1.081403 3.081874 12 H 4.090130 3.480724 2.127320 1.080108 3.764484 13 H 3.816784 4.481440 4.877685 4.708006 2.125800 14 H 2.808887 3.102518 3.649736 3.931993 2.123714 15 H 4.708111 4.877306 4.481583 3.816550 1.081019 16 H 3.931925 3.649199 3.102772 2.808852 1.082693 6 7 8 9 10 6 C 0.000000 7 H 3.083066 0.000000 8 H 3.764078 1.804420 0.000000 9 H 4.390591 3.097789 2.479608 0.000000 10 H 4.736271 3.859044 4.289290 2.369698 0.000000 11 H 3.530485 2.234853 3.848178 3.859044 3.097790 12 H 4.586202 3.848174 5.169254 4.289293 2.479608 13 H 1.081019 3.421977 4.054076 5.172304 5.722201 14 H 1.082692 2.920124 3.101983 3.584050 4.337458 15 H 2.125800 4.165468 5.429780 5.721188 5.173048 16 H 2.123714 3.761296 4.756122 4.336177 3.585067 11 12 13 14 15 11 H 0.000000 12 H 1.804423 0.000000 13 H 4.164384 5.430031 0.000000 14 H 3.760401 4.756610 1.805798 0.000000 15 H 3.420757 4.054307 2.524039 3.099668 0.000000 16 H 2.919102 3.102606 3.099669 2.514635 1.805798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889638 2.0708636 1.5471935 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6204419291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.715714349844E-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 -0.000099080 -0.000000297 -0.000053972 2 6 -0.000226053 -0.000000584 0.000045002 3 6 -0.000227453 -0.000000134 0.000046227 4 6 -0.000098250 -0.000000088 -0.000054535 5 6 0.000309621 0.000001790 0.000011670 6 6 0.000309332 -0.000000737 0.000012116 7 1 0.000000911 -0.000000180 -0.000011770 8 1 -0.000008688 -0.000000057 -0.000004266 9 1 -0.000028568 -0.000000021 0.000011316 10 1 -0.000029026 -0.000000068 0.000011711 11 1 0.000001327 0.000000174 -0.000012113 12 1 -0.000008794 0.000000023 -0.000004160 13 1 0.000064954 0.000001144 -0.000057760 14 1 -0.000012645 0.000001189 0.000059220 15 1 0.000065004 -0.000000945 -0.000057831 16 1 -0.000012591 -0.000001210 0.000059144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309621 RMS 0.000085275 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 = 0.0005935929 Magnitude of analytic gradient = 0.0005908008 Magnitude of difference = 0.0000087816 Angle between gradients (degrees)= 0.8055 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001020 at pt 96 Maximum DWI gradient std dev = 0.869095241 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44892 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830174 -1.506600 0.633093 2 6 0 -1.504089 -0.736560 -0.224968 3 6 0 -1.506860 0.731736 -0.224702 4 6 0 -0.834842 1.504005 0.632846 5 6 0 2.230394 0.667234 -0.422844 6 6 0 2.232586 -0.660156 -0.422575 7 1 0 -0.204054 -1.117766 1.424489 8 1 0 -0.856243 -2.585990 0.602932 9 1 0 -2.120455 -1.188284 -1.008527 10 1 0 -2.125805 1.181413 -1.007408 11 1 0 -0.206326 1.117249 1.423366 12 1 0 -0.864991 2.583299 0.603082 13 1 0 2.985603 -1.257155 0.074167 14 1 0 1.475226 -1.255033 -0.919027 15 1 0 2.981434 1.266921 0.073655 16 1 0 1.471079 1.259405 -0.919545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 2.490756 1.468299 0.000000 4 C 3.010608 2.490756 1.335438 0.000000 5 C 3.899696 3.994516 3.743058 3.348184 0.000000 6 C 3.348343 3.742677 3.994993 3.899567 1.327392 7 H 1.081446 2.134506 2.799605 2.810387 3.539124 8 H 1.080126 2.127325 3.480745 4.090160 4.600327 9 H 2.112124 1.094498 2.162720 3.405191 4.766116 10 H 3.405190 2.162721 1.094500 2.112127 4.425219 11 H 2.810391 2.799607 2.134510 1.081451 3.090082 12 H 4.090158 3.480744 2.127324 1.080126 3.782227 13 H 3.864553 4.529662 4.922116 4.746781 2.126178 14 H 2.790560 3.102717 3.649955 3.918803 2.124050 15 H 4.746972 4.921690 4.529925 3.864307 1.081757 16 H 3.918830 3.649376 3.103121 2.790523 1.083483 6 7 8 9 10 6 C 0.000000 7 H 3.091645 0.000000 8 H 3.781715 1.804436 0.000000 9 H 4.423938 3.097924 2.479639 0.000000 10 H 4.767491 3.859206 4.289324 2.369703 0.000000 11 H 3.537649 2.235016 3.848309 3.859206 3.097931 12 H 4.600756 3.848302 5.169297 4.289326 2.479641 13 H 1.081755 3.466513 4.099412 5.220038 5.765666 14 H 1.083484 2.886328 3.086025 3.597414 4.348736 15 H 2.126180 4.202240 5.463774 5.764410 5.221101 16 H 2.124049 3.735171 4.745674 4.347208 3.598802 11 12 13 14 15 11 H 0.000000 12 H 1.804442 0.000000 13 H 4.200779 5.464056 0.000000 14 H 3.733918 4.746181 1.807671 0.000000 15 H 3.464959 4.099772 2.524079 3.100699 0.000000 16 H 2.884983 3.086797 3.100696 2.514442 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996429 2.0442674 1.5307993 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4594451145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.715160597849E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-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 -0.000109599 0.000017161 -0.000057803 2 6 -0.000194535 -0.000015243 0.000053467 3 6 -0.000195940 0.000015639 0.000055604 4 6 -0.000108836 -0.000018449 -0.000058940 5 6 0.000292691 0.000246283 0.000009996 6 6 0.000292705 -0.000245281 0.000010420 7 1 -0.000009271 -0.000002002 -0.000019300 8 1 -0.000008573 0.000001063 -0.000003662 9 1 -0.000016847 0.000002607 0.000020380 10 1 -0.000016693 -0.000003047 0.000021799 11 1 -0.000009500 0.000002252 -0.000020647 12 1 -0.000008633 -0.000001171 -0.000003438 13 1 -0.000246647 0.000167744 -0.000254133 14 1 0.000292936 0.000163000 0.000250521 15 1 -0.000246395 -0.000169134 -0.000254429 16 1 0.000293138 -0.000161420 0.000250164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293138 RMS 0.000149045 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573603459 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830105 -1.506602 0.633167 2 6 0 -1.503626 -0.736560 -0.225168 3 6 0 -1.506392 0.731737 -0.224904 4 6 0 -0.834776 1.504007 0.632922 5 6 0 2.229892 0.667234 -0.422728 6 6 0 2.232084 -0.660157 -0.422460 7 1 0 -0.204395 -1.117773 1.424862 8 1 0 -0.856144 -2.585993 0.602976 9 1 0 -2.119617 -1.188284 -1.008991 10 1 0 -2.124951 1.181415 -1.007882 11 1 0 -0.206682 1.117254 1.423748 12 1 0 -0.864889 2.583303 0.603125 13 1 0 2.985879 -1.257144 0.071525 14 1 0 1.473973 -1.255027 -0.916210 15 1 0 2.981710 1.266908 0.071013 16 1 0 1.469826 1.259398 -0.916729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 2.490746 1.468300 0.000000 4 C 3.010613 2.490746 1.335415 0.000000 5 C 3.899238 3.993597 3.742073 3.347652 0.000000 6 C 3.347808 3.741696 3.994071 3.899111 1.327392 7 H 1.081426 2.134461 2.799574 2.810388 3.539151 8 H 1.080127 2.127312 3.480739 4.090166 4.599910 9 H 2.112073 1.094477 2.162711 3.405161 4.764963 10 H 3.405159 2.162710 1.094477 2.112073 4.423962 11 H 2.810391 2.799574 2.134462 1.081428 3.090127 12 H 4.090163 3.480739 2.127312 1.080127 3.781714 13 H 3.865152 4.529314 4.921790 4.747265 2.125801 14 H 2.787944 3.100394 3.647973 3.916938 2.123682 15 H 4.747452 4.921366 4.529573 3.864909 1.081027 16 H 3.916965 3.647399 3.100793 2.787909 1.082772 6 7 8 9 10 6 C 0.000000 7 H 3.091673 0.000000 8 H 3.781207 1.804424 0.000000 9 H 4.422696 3.097853 2.479596 0.000000 10 H 4.766326 3.859151 4.289300 2.369705 0.000000 11 H 3.537691 2.235029 3.848313 3.859151 3.097854 12 H 4.600336 3.848307 5.169303 4.289304 2.479595 13 H 1.081027 3.468255 4.099930 5.219037 5.764743 14 H 1.082772 2.883813 3.083641 3.595407 4.347057 15 H 2.125801 4.203673 5.464152 5.763498 5.220087 16 H 2.123683 3.733229 4.744120 4.345544 3.596778 11 12 13 14 15 11 H 0.000000 12 H 1.804427 0.000000 13 H 4.202228 5.464434 0.000000 14 H 3.731987 4.744621 1.805958 0.000000 15 H 3.466718 4.100288 2.524055 3.099683 0.000000 16 H 2.882484 3.084408 3.099684 2.514428 1.805958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997731 2.0451477 1.5312733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4716712979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.715148025610E-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 -0.000104027 -0.000000260 -0.000040239 2 6 -0.000205777 -0.000000515 0.000040204 3 6 -0.000207553 -0.000000136 0.000041773 4 6 -0.000102990 -0.000000169 -0.000040920 5 6 0.000295829 0.000001755 0.000002222 6 6 0.000295405 -0.000000720 0.000002889 7 1 -0.000001501 -0.000000165 -0.000009120 8 1 -0.000008949 -0.000000050 -0.000003249 9 1 -0.000024867 -0.000000026 0.000009421 10 1 -0.000025447 -0.000000049 0.000009923 11 1 -0.000000975 0.000000147 -0.000009554 12 1 -0.000009084 0.000000013 -0.000003110 13 1 0.000055788 0.000001090 -0.000051660 14 1 -0.000005895 0.000001094 0.000051650 15 1 0.000055859 -0.000000923 -0.000051766 16 1 -0.000005818 -0.000001086 0.000051537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295829 RMS 0.000079986 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 = 0.0005562600 Magnitude of analytic gradient = 0.0005541601 Magnitude of difference = 0.0000076900 Angle between gradients (degrees)= 0.7634 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000832 at pt 120 Maximum DWI gradient std dev = 0.854661089 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.70991 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836395 -1.506615 0.631081 2 6 0 -1.515619 -0.736585 -0.222770 3 6 0 -1.518512 0.731724 -0.222397 4 6 0 -0.840992 1.503993 0.630788 5 6 0 2.247365 0.667259 -0.422925 6 6 0 2.249527 -0.660120 -0.422608 7 1 0 -0.205801 -1.117857 1.418970 8 1 0 -0.862572 -2.586022 0.600975 9 1 0 -2.136688 -1.188315 -1.002617 10 1 0 -2.142514 1.181398 -1.001093 11 1 0 -0.207641 1.117321 1.417499 12 1 0 -0.871429 2.583304 0.601240 13 1 0 3.022819 -1.257097 0.041804 14 1 0 1.472060 -1.254947 -0.886978 15 1 0 3.018709 1.266977 0.041201 16 1 0 1.467975 1.259327 -0.887592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 2.490757 1.468311 0.000000 4 C 3.010612 2.490758 1.335424 0.000000 5 C 3.917427 4.021305 3.771763 3.368737 0.000000 6 C 3.368936 3.771221 4.021868 3.917185 1.327381 7 H 1.081457 2.134550 2.799687 2.810480 3.549259 8 H 1.080144 2.127310 3.480752 4.090181 4.615617 9 H 2.112119 1.094508 2.162738 3.405197 4.795740 10 H 3.405195 2.162739 1.094510 2.112123 4.457539 11 H 2.810485 2.799689 2.134555 1.081463 3.101092 12 H 4.090178 3.480752 2.127309 1.080144 3.800923 13 H 3.911910 4.575845 4.964765 4.785348 2.126135 14 H 2.774312 3.104206 3.651307 3.907119 2.123987 15 H 4.785666 4.964279 4.576281 3.911660 1.081686 16 H 3.907292 3.650683 3.104827 2.774287 1.083471 6 7 8 9 10 6 C 0.000000 7 H 3.103154 0.000000 8 H 3.800260 1.804431 0.000000 9 H 4.455814 3.097962 2.479610 0.000000 10 H 4.797484 3.859292 4.289327 2.369720 0.000000 11 H 3.547248 2.235180 3.848428 3.859293 3.097971 12 H 4.616105 3.848420 5.169334 4.289329 2.479611 13 H 1.081685 3.512828 4.144270 5.264604 5.806424 14 H 1.083473 2.855067 3.071851 3.611215 4.360498 15 H 2.126138 4.240653 5.497571 5.804837 5.266111 16 H 2.123985 3.711167 4.736454 4.358644 3.613113 11 12 13 14 15 11 H 0.000000 12 H 1.804438 0.000000 13 H 4.238664 5.497892 0.000000 14 H 3.709403 4.736972 1.807621 0.000000 15 H 3.510830 4.144820 2.524077 3.100603 0.000000 16 H 2.853296 3.072840 3.100599 2.514278 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094315 2.0178349 1.5145920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3008675169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.714645717978E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-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=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109253 0.000012857 -0.000041835 2 6 -0.000175353 -0.000011354 0.000044763 3 6 -0.000177181 0.000012049 0.000047528 4 6 -0.000108275 -0.000014390 -0.000043269 5 6 0.000274879 0.000219595 0.000001250 6 6 0.000274393 -0.000218611 0.000001850 7 1 -0.000009051 -0.000001396 -0.000014170 8 1 -0.000008600 0.000000814 -0.000002766 9 1 -0.000015241 0.000001864 0.000015660 10 1 -0.000015091 -0.000002388 0.000017446 11 1 -0.000009290 0.000001703 -0.000015851 12 1 -0.000008685 -0.000000938 -0.000002476 13 1 -0.000229189 0.000149218 -0.000214507 14 1 0.000272588 0.000145337 0.000210931 15 1 -0.000229185 -0.000150788 -0.000214962 16 1 0.000272533 -0.000143571 0.000210406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274879 RMS 0.000134192 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 = 0.000000515 at pt 128 Maximum DWI gradient std dev = 0.542267988 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836322 -1.506618 0.631138 2 6 0 -1.515212 -0.736584 -0.222952 3 6 0 -1.518099 0.731725 -0.222582 4 6 0 -0.840923 1.503997 0.630847 5 6 0 2.246911 0.667259 -0.422808 6 6 0 2.249073 -0.660121 -0.422492 7 1 0 -0.206079 -1.117866 1.419290 8 1 0 -0.862473 -2.586026 0.601002 9 1 0 -2.135962 -1.188314 -1.003030 10 1 0 -2.141768 1.181399 -1.001519 11 1 0 -0.207938 1.117329 1.417831 12 1 0 -0.871326 2.583308 0.601264 13 1 0 3.023061 -1.257088 0.039257 14 1 0 1.470933 -1.254943 -0.884250 15 1 0 3.018951 1.266965 0.038654 16 1 0 1.466848 1.259324 -0.884865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335408 0.000000 3 C 2.490750 1.468312 0.000000 4 C 3.010619 2.490751 1.335407 0.000000 5 C 3.916998 4.020484 3.770882 3.368240 0.000000 6 C 3.368436 3.770345 4.021043 3.916759 1.327381 7 H 1.081443 2.134517 2.799665 2.810486 3.549248 8 H 1.080145 2.127300 3.480748 4.090189 4.615227 9 H 2.112081 1.094492 2.162731 3.405175 4.794725 10 H 3.405172 2.162729 1.094492 2.112081 4.456429 11 H 2.810490 2.799666 2.134518 1.081446 3.101097 12 H 4.090185 3.480748 2.127299 1.080145 3.800444 13 H 3.912471 4.575544 4.964481 4.785807 2.125800 14 H 2.771853 3.102108 3.649516 3.905374 2.123660 15 H 4.786119 4.963998 4.575975 3.912225 1.081036 16 H 3.905547 3.648898 3.102723 2.771832 1.082837 6 7 8 9 10 6 C 0.000000 7 H 3.103138 0.000000 8 H 3.799786 1.804423 0.000000 9 H 4.454722 3.097910 2.479575 0.000000 10 H 4.796453 3.859252 4.289308 2.369721 0.000000 11 H 3.547255 2.235196 3.848437 3.859253 3.097912 12 H 4.615712 3.848429 5.169342 4.289313 2.479574 13 H 1.081036 3.514431 4.144757 5.263707 5.805592 14 H 1.082837 2.852623 3.069616 3.609466 4.359028 15 H 2.125800 4.241980 5.497929 5.804018 5.265198 16 H 2.123661 3.709292 4.735003 4.357194 3.611342 11 12 13 14 15 11 H 0.000000 12 H 1.804428 0.000000 13 H 4.240010 5.498250 0.000000 14 H 3.707541 4.735515 1.806093 0.000000 15 H 3.512454 4.145304 2.524056 3.099698 0.000000 16 H 2.850873 3.070598 3.099699 2.514271 1.806092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095651 2.0186170 1.5150121 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3118863399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.714635649992E-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 -0.000105962 -0.000000212 -0.000027687 2 6 -0.000183968 -0.000000445 0.000034725 3 6 -0.000186281 -0.000000136 0.000036783 4 6 -0.000104609 -0.000000271 -0.000028547 5 6 0.000277664 0.000001656 -0.000005527 6 6 0.000277048 -0.000000632 -0.000004556 7 1 -0.000003516 -0.000000145 -0.000006637 8 1 -0.000008973 -0.000000042 -0.000002315 9 1 -0.000021161 -0.000000028 0.000007516 10 1 -0.000021917 -0.000000032 0.000008171 11 1 -0.000002829 0.000000113 -0.000007200 12 1 -0.000009148 0.000000001 -0.000002130 13 1 0.000047637 0.000000987 -0.000045577 14 1 -0.000000915 0.000000972 0.000044438 15 1 0.000047739 -0.000000848 -0.000045733 16 1 -0.000000808 -0.000000937 0.000044274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277664 RMS 0.000073988 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 = 0.0005140727 Magnitude of analytic gradient = 0.0005126035 Magnitude of difference = 0.0000065084 Angle between gradients (degrees)= 0.7077 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847839815 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97094 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843334 -1.506629 0.629600 2 6 0 -1.526993 -0.736609 -0.220694 3 6 0 -1.530066 0.731711 -0.220161 4 6 0 -0.847824 1.503973 0.629241 5 6 0 2.264927 0.667289 -0.423453 6 6 0 2.267038 -0.660082 -0.423058 7 1 0 -0.209141 -1.117949 1.414641 8 1 0 -0.869520 -2.586052 0.599462 9 1 0 -2.151898 -1.188346 -0.997479 10 1 0 -2.158428 1.181390 -0.995354 11 1 0 -0.210341 1.117381 1.412656 12 1 0 -0.878538 2.583299 0.599898 13 1 0 3.058296 -1.257040 0.009926 14 1 0 1.471725 -1.254869 -0.856189 15 1 0 3.054281 1.267024 0.009176 16 1 0 1.467739 1.259282 -0.856957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335410 0.000000 3 C 2.490755 1.468323 0.000000 4 C 3.010605 2.490756 1.335412 0.000000 5 C 3.936511 4.048542 3.800979 3.390785 0.000000 6 C 3.391039 3.800195 4.049229 3.936094 1.327372 7 H 1.081462 2.134590 2.799761 2.810560 3.561836 8 H 1.080162 2.127291 3.480755 4.090191 4.631990 9 H 2.112115 1.094517 2.162758 3.405203 4.825062 10 H 3.405201 2.162759 1.094520 2.112120 4.489704 11 H 2.810566 2.799765 2.134597 1.081470 3.114615 12 H 4.090187 3.480754 2.127290 1.080161 3.820956 13 H 3.958410 4.620488 5.006110 4.823331 2.126098 14 H 2.762327 3.108820 3.655377 3.898464 2.123940 15 H 4.823844 5.005542 4.621189 3.958162 1.081633 16 H 3.898868 3.654700 3.109770 2.762334 1.083462 6 7 8 9 10 6 C 0.000000 7 H 3.117410 0.000000 8 H 3.820066 1.804423 0.000000 9 H 4.487318 3.097996 2.479575 0.000000 10 H 4.827349 3.859373 4.289328 2.369746 0.000000 11 H 3.559021 2.235332 3.848534 3.859374 3.098008 12 H 4.632559 3.848524 5.169359 4.289332 2.479576 13 H 1.081630 3.559314 4.188265 5.307137 5.845575 14 H 1.083465 2.828556 3.061437 3.626987 4.374099 15 H 2.126103 4.279410 5.530899 5.843500 5.309308 16 H 2.123936 3.690977 4.729749 4.371773 3.629643 11 12 13 14 15 11 H 0.000000 12 H 1.804432 0.000000 13 H 4.276624 5.531268 0.000000 14 H 3.688438 4.730270 1.807586 0.000000 15 H 3.556670 4.189104 2.524067 3.100529 0.000000 16 H 2.826169 3.062754 3.100522 2.514154 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181662 1.9908868 1.4981991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1331962331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.714184214837E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000105774 0.000008894 -0.000027969 2 6 -0.000155161 -0.000007786 0.000035884 3 6 -0.000157646 0.000008856 0.000039568 4 6 -0.000104436 -0.000010757 -0.000029850 5 6 0.000252938 0.000198142 -0.000005236 6 6 0.000251759 -0.000197158 -0.000004376 7 1 -0.000008566 -0.000000874 -0.000009630 8 1 -0.000008355 0.000000583 -0.000002006 9 1 -0.000013584 0.000001197 0.000011298 10 1 -0.000013472 -0.000001832 0.000013595 11 1 -0.000008786 0.000001254 -0.000011777 12 1 -0.000008478 -0.000000727 -0.000001622 13 1 -0.000214861 0.000134162 -0.000182285 14 1 0.000255019 0.000131367 0.000179064 15 1 -0.000215204 -0.000136064 -0.000182960 16 1 0.000254605 -0.000129257 0.000178303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255019 RMS 0.000121279 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 = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579905279 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843259 -1.506633 0.629644 2 6 0 -1.526631 -0.736608 -0.220860 3 6 0 -1.529697 0.731712 -0.220331 4 6 0 -0.847754 1.503977 0.629287 5 6 0 2.264514 0.667288 -0.423338 6 6 0 2.266626 -0.660083 -0.422944 7 1 0 -0.209369 -1.117959 1.414919 8 1 0 -0.869424 -2.586057 0.599478 9 1 0 -2.151264 -1.188345 -0.997850 10 1 0 -2.157767 1.181390 -0.995742 11 1 0 -0.210594 1.117390 1.412950 12 1 0 -0.878435 2.583304 0.599910 13 1 0 3.058493 -1.257034 0.007471 14 1 0 1.470724 -1.254866 -0.853553 15 1 0 3.054477 1.267012 0.006721 16 1 0 1.466737 1.259282 -0.854321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 2.490751 1.468324 0.000000 4 C 3.010613 2.490752 1.335399 0.000000 5 C 3.936109 4.047802 3.800184 3.390322 0.000000 6 C 3.390571 3.799407 4.048483 3.935697 1.327373 7 H 1.081453 2.134568 2.799749 2.810570 3.561796 8 H 1.080162 2.127284 3.480752 4.090200 4.631627 9 H 2.112088 1.094507 2.162753 3.405189 4.824161 10 H 3.405184 2.162751 1.094507 2.112088 4.488710 11 H 2.810574 2.799750 2.134569 1.081457 3.114595 12 H 4.090196 3.480752 2.127282 1.080162 3.820508 13 H 3.958923 4.620210 5.005846 4.823754 2.125797 14 H 2.760032 3.106933 3.653764 3.896841 2.123644 15 H 4.824260 5.005281 4.620904 3.958680 1.081046 16 H 3.897245 3.653095 3.107875 2.760043 1.082890 6 7 8 9 10 6 C 0.000000 7 H 3.117361 0.000000 8 H 3.819624 1.804419 0.000000 9 H 4.486349 3.097961 2.479550 0.000000 10 H 4.826425 3.859346 4.289314 2.369745 0.000000 11 H 3.559008 2.235351 3.848547 3.859348 3.097963 12 H 4.632191 3.848537 5.169368 4.289320 2.479548 13 H 1.081046 3.560783 4.188712 5.306313 5.844803 14 H 1.082890 2.826202 3.059356 3.625471 4.372815 15 H 2.125797 4.280630 5.531229 5.842746 5.308461 16 H 2.123645 3.689181 4.728404 4.370515 3.628098 11 12 13 14 15 11 H 0.000000 12 H 1.804425 0.000000 13 H 4.277872 5.531599 0.000000 14 H 3.686660 4.728917 1.806205 0.000000 15 H 3.558168 4.189546 2.524049 3.099712 0.000000 16 H 2.823843 3.060663 3.099713 2.514151 1.806204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182957 1.9915854 1.4985745 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1431723999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.714175909036E-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 -0.000104546 -0.000000192 -0.000017071 2 6 -0.000161308 -0.000000379 0.000028820 3 6 -0.000164425 -0.000000135 0.000031610 4 6 -0.000102698 -0.000000363 -0.000018217 5 6 0.000255441 0.000001572 -0.000011077 6 6 0.000254547 -0.000000539 -0.000009676 7 1 -0.000005054 -0.000000130 -0.000004441 8 1 -0.000008721 -0.000000036 -0.000001537 9 1 -0.000017572 -0.000000026 0.000005690 10 1 -0.000018593 -0.000000018 0.000006576 11 1 -0.000004123 0.000000081 -0.000005198 12 1 -0.000008954 -0.000000011 -0.000001285 13 1 0.000040514 0.000000887 -0.000040152 14 1 0.000002339 0.000000875 0.000038286 15 1 0.000040660 -0.000000779 -0.000040378 16 1 0.000002493 -0.000000808 0.000038050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255441 RMS 0.000067345 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 = 0.0004676118 Magnitude of analytic gradient = 0.0004665769 Magnitude of difference = 0.0000056014 Angle between gradients (degrees)= 0.6753 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 128 Maximum DWI gradient std dev = 0.860200150 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23203 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850916 -1.506643 0.628642 2 6 0 -1.538097 -0.736632 -0.218798 3 6 0 -1.541449 0.731699 -0.218016 4 6 0 -0.855239 1.503943 0.628180 5 6 0 2.282912 0.667325 -0.424384 6 6 0 2.284942 -0.660039 -0.423862 7 1 0 -0.214058 -1.118047 1.411563 8 1 0 -0.876990 -2.586082 0.598361 9 1 0 -2.165909 -1.188375 -0.993244 10 1 0 -2.173535 1.181389 -0.990183 11 1 0 -0.214260 1.117426 1.408776 12 1 0 -0.886254 2.583283 0.599066 13 1 0 3.092279 -1.256987 -0.021730 14 1 0 1.473606 -1.254788 -0.826247 15 1 0 3.088420 1.267062 -0.022721 16 1 0 1.469781 1.259269 -0.827266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 2.490751 1.468335 0.000000 4 C 3.010590 2.490752 1.335400 0.000000 5 C 3.956751 4.075962 3.830466 3.414061 0.000000 6 C 3.414397 3.829300 4.076834 3.956052 1.327365 7 H 1.081462 2.134627 2.799831 2.810629 3.576746 8 H 1.080178 2.127270 3.480754 4.090192 4.649263 9 H 2.112112 1.094526 2.162779 3.405210 4.853786 10 H 3.405207 2.162781 1.094530 2.112119 4.521539 11 H 2.810637 2.799835 2.134636 1.081472 3.130325 12 H 4.090186 3.480753 2.127268 1.080178 3.842130 13 H 4.004261 4.663688 5.046270 4.860866 2.126071 14 H 2.753823 3.115740 3.661507 3.892233 2.123909 15 H 4.861695 5.045581 4.664808 4.004027 1.081601 16 H 3.893016 3.660763 3.117214 2.753890 1.083464 6 7 8 9 10 6 C 0.000000 7 H 3.134256 0.000000 8 H 3.840885 1.804412 0.000000 9 H 4.518120 3.098026 2.479537 0.000000 10 H 4.856912 3.859448 4.289329 2.369779 0.000000 11 H 3.572668 2.235475 3.848630 3.859451 3.098041 12 H 4.649947 3.848616 5.169374 4.289333 2.479539 13 H 1.081596 3.606314 4.231561 5.347625 5.883229 14 H 1.083469 2.806190 3.054039 3.643950 4.389018 15 H 2.126078 4.318828 5.563896 5.880396 5.350840 16 H 2.123903 3.674140 4.725090 4.385973 3.647789 11 12 13 14 15 11 H 0.000000 12 H 1.804424 0.000000 13 H 4.314787 5.564332 0.000000 14 H 3.670371 4.725595 1.807582 0.000000 15 H 3.602675 4.232858 2.524052 3.100484 0.000000 16 H 2.802856 3.055870 3.100473 2.514060 1.807579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258677 1.9637417 1.4817813 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9588705317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.713774189207E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-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 -0.000099743 0.000005413 -0.000016445 2 6 -0.000134408 -0.000004676 0.000027129 3 6 -0.000137967 0.000006228 0.000032223 4 6 -0.000097795 -0.000007742 -0.000019021 5 6 0.000228118 0.000183657 -0.000009488 6 6 0.000225875 -0.000182638 -0.000008237 7 1 -0.000007951 -0.000000446 -0.000005731 8 1 -0.000007864 0.000000383 -0.000001410 9 1 -0.000011837 0.000000630 0.000007393 10 1 -0.000011841 -0.000001412 0.000010434 11 1 -0.000008077 0.000000917 -0.000008545 12 1 -0.000008053 -0.000000551 -0.000000888 13 1 -0.000206941 0.000123757 -0.000157819 14 1 0.000243638 0.000122224 0.000155177 15 1 -0.000207817 -0.000126267 -0.000158830 16 1 0.000242663 -0.000119476 0.000154058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243638 RMS 0.000111146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575262478 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850838 -1.506648 0.628678 2 6 0 -1.537762 -0.736632 -0.218954 3 6 0 -1.541104 0.731699 -0.218179 4 6 0 -0.855167 1.503948 0.628220 5 6 0 2.282520 0.667324 -0.424270 6 6 0 2.284551 -0.660040 -0.423749 7 1 0 -0.214248 -1.118059 1.411814 8 1 0 -0.876895 -2.586088 0.598372 9 1 0 -2.165334 -1.188374 -0.993588 10 1 0 -2.172920 1.181389 -0.990554 11 1 0 -0.214488 1.117436 1.409053 12 1 0 -0.886150 2.583289 0.599071 13 1 0 3.092425 -1.256983 -0.024147 14 1 0 1.472697 -1.254785 -0.823648 15 1 0 3.088564 1.267049 -0.025138 16 1 0 1.468871 1.259272 -0.824668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 2.490750 1.468335 0.000000 4 C 3.010600 2.490751 1.335391 0.000000 5 C 3.956360 4.075267 3.829716 3.413614 0.000000 6 C 3.413944 3.828561 4.076130 3.955669 1.327366 7 H 1.081457 2.134615 2.799826 2.810644 3.576681 8 H 1.080179 2.127265 3.480753 4.090203 4.648913 9 H 2.112096 1.094520 2.162777 3.405202 4.852952 10 H 3.405196 2.162775 1.094521 2.112095 4.520607 11 H 2.810649 2.799827 2.134616 1.081463 3.130291 12 H 4.090197 3.480753 2.127263 1.080179 3.841695 13 H 4.004726 4.663405 5.045998 4.861256 2.125795 14 H 2.751636 3.114001 3.660015 3.890692 2.123633 15 H 4.862074 5.045314 4.664514 4.004499 1.081057 16 H 3.891475 3.659284 3.115464 2.751710 1.082934 6 7 8 9 10 6 C 0.000000 7 H 3.134177 0.000000 8 H 3.840459 1.804410 0.000000 9 H 4.517226 3.098005 2.479520 0.000000 10 H 4.856045 3.859433 4.289318 2.369777 0.000000 11 H 3.572643 2.235497 3.848646 3.859436 3.098009 12 H 4.649590 3.848633 5.169385 4.289326 2.479518 13 H 1.081057 3.607682 4.231967 5.346827 5.882470 14 H 1.082934 2.803884 3.052063 3.642604 4.387861 15 H 2.125794 4.319970 5.564197 5.879664 5.350007 16 H 2.123635 3.672389 4.723817 4.384855 3.646399 11 12 13 14 15 11 H 0.000000 12 H 1.804418 0.000000 13 H 4.315970 5.564634 0.000000 14 H 3.668648 4.724310 1.806301 0.000000 15 H 3.604086 4.233258 2.524036 3.099725 0.000000 16 H 2.800593 3.053879 3.099726 2.514060 1.806299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259883 1.9643906 1.4821315 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9681795615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.713766942603E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100375 -0.000000222 -0.000008382 2 6 -0.000138387 -0.000000323 0.000022668 3 6 -0.000142778 -0.000000130 0.000026612 4 6 -0.000097726 -0.000000442 -0.000009998 5 6 0.000230374 0.000001572 -0.000014682 6 6 0.000229042 -0.000000486 -0.000012630 7 1 -0.000006188 -0.000000125 -0.000002521 8 1 -0.000008228 -0.000000035 -0.000000933 9 1 -0.000014133 -0.000000020 0.000003958 10 1 -0.000015573 -0.000000007 0.000005207 11 1 -0.000004874 0.000000054 -0.000003589 12 1 -0.000008552 -0.000000021 -0.000000575 13 1 0.000034200 0.000000833 -0.000035526 14 1 0.000004279 0.000000843 0.000033297 15 1 0.000034417 -0.000000759 -0.000035857 16 1 0.000004503 -0.000000732 0.000032952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230374 RMS 0.000060262 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 = 0.0004182990 Magnitude of analytic gradient = 0.0004175058 Magnitude of difference = 0.0000051493 Angle between gradients (degrees)= 0.6976 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867473564 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49316 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333227 -1.405729 0.509375 2 6 0 -1.234116 -0.701683 -0.283073 3 6 0 -1.236492 0.697744 -0.283080 4 6 0 -0.338206 1.404879 0.509465 5 6 0 1.465790 0.700400 -0.243370 6 6 0 1.467890 -0.695933 -0.243065 7 1 0 -0.049430 -1.044182 1.493679 8 1 0 -0.229873 -2.477672 0.401628 9 1 0 -1.822866 -1.228503 -1.033286 10 1 0 -1.826955 1.222529 -1.033390 11 1 0 -0.052995 1.044226 1.493668 12 1 0 -0.238063 2.477070 0.401482 13 1 0 2.022888 -1.241047 0.510874 14 1 0 1.331846 -1.238516 -1.171387 15 1 0 2.018939 1.247673 0.510301 16 1 0 1.327435 1.242260 -1.171737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391135 0.000000 3 C 2.422493 1.399429 0.000000 4 C 2.810612 2.422473 1.391074 0.000000 5 C 2.870343 3.042517 2.702576 2.077849 0.000000 6 C 2.077017 2.702308 3.042634 2.870835 1.396335 7 H 1.086329 2.162784 2.756864 2.655178 2.890814 8 H 1.082291 2.152082 3.400790 3.885559 3.659432 9 H 2.151798 1.089489 2.148737 3.393965 3.893572 10 H 3.393978 2.148726 1.089500 2.151750 3.426211 11 H 2.655116 2.756819 2.162764 1.086310 2.332858 12 H 3.885463 3.400766 2.152089 1.082258 2.544701 13 H 2.361865 3.395489 3.874640 3.546222 2.156029 14 H 2.371790 2.767933 3.336847 3.549911 2.153729 15 H 3.545874 3.874506 3.395542 2.362381 1.083282 16 H 3.549054 3.336193 2.767659 2.372182 1.083798 6 7 8 9 10 6 C 0.000000 7 H 2.332342 0.000000 8 H 2.544135 1.811085 0.000000 9 H 3.425954 3.092669 2.481335 0.000000 10 H 3.893727 3.831926 4.278017 2.451036 0.000000 11 H 2.890932 2.088411 3.691558 3.831871 3.092692 12 H 3.659735 3.691571 4.954749 4.278018 2.481392 13 H 1.083327 2.301992 2.572180 4.144203 4.824443 14 H 1.083829 3.008034 2.539458 3.157750 4.006720 15 H 2.156112 3.240028 4.352833 4.824269 4.144214 16 H 2.153776 3.772005 4.328808 4.006026 3.157484 11 12 13 14 15 11 H 0.000000 12 H 1.811122 0.000000 13 H 3.240008 4.352960 0.000000 14 H 3.772427 4.329446 1.818666 0.000000 15 H 2.302458 2.572414 2.488723 3.079172 0.000000 16 H 3.008187 2.539794 3.079229 2.480780 1.818642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4152303 3.9046795 2.4737692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1652323867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.002115 -0.000006 0.000307 Rot= 0.999953 -0.000009 0.009671 0.000004 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111540186543 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-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 0.015871475 0.003665439 -0.003196103 2 6 -0.002161105 0.005774404 -0.002655145 3 6 -0.002154860 -0.005784641 -0.002664961 4 6 0.015912438 -0.003617458 -0.003202810 5 6 -0.014073796 0.008239535 0.005683613 6 6 -0.014014271 -0.008287443 0.005675927 7 1 -0.001138796 -0.000421594 0.000475739 8 1 0.000257603 0.000205171 -0.000173520 9 1 -0.000448771 -0.000182502 0.000573136 10 1 -0.000451176 0.000180201 0.000574365 11 1 -0.001133416 0.000421253 0.000471594 12 1 0.000248756 -0.000197017 -0.000166499 13 1 0.000797098 0.000331345 -0.000477393 14 1 0.000842411 0.000317962 -0.000222214 15 1 0.000794139 -0.000329203 -0.000467838 16 1 0.000852271 -0.000315452 -0.000227891 ------------------------------------------------------------------- Cartesian Forces: Max 0.015912438 RMS 0.005095726 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 = 0.000024834 at pt 41 Maximum DWI gradient std dev = 0.034001347 at pt 27 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315956 -1.401712 0.505599 2 6 0 -1.236401 -0.695494 -0.285895 3 6 0 -1.238762 0.691546 -0.285905 4 6 0 -0.320896 1.400916 0.505674 5 6 0 1.450337 0.709078 -0.237098 6 6 0 1.452494 -0.704658 -0.236804 7 1 0 -0.064080 -1.049236 1.502214 8 1 0 -0.227004 -2.475442 0.399493 9 1 0 -1.829304 -1.231301 -1.025908 10 1 0 -1.833429 1.225302 -1.025997 11 1 0 -0.067586 1.049242 1.502177 12 1 0 -0.235271 2.474877 0.399404 13 1 0 2.034747 -1.237663 0.505522 14 1 0 1.343110 -1.235225 -1.175802 15 1 0 2.030746 1.244308 0.505019 16 1 0 1.338785 1.239005 -1.176173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404431 0.000000 3 C 2.420698 1.387042 0.000000 4 C 2.802632 2.420674 1.404379 0.000000 5 C 2.850759 3.032122 2.689600 2.041475 0.000000 6 C 2.040702 2.689359 3.032270 2.851250 1.413737 7 H 1.086703 2.167211 2.758182 2.657497 2.900057 8 H 1.082620 2.157974 3.394589 3.878948 3.655118 9 H 2.159809 1.089147 2.143288 3.398470 3.891444 10 H 3.398487 2.143280 1.089156 2.159771 3.416427 11 H 2.657449 2.758158 2.167219 1.086674 2.333428 12 H 3.878883 3.394577 2.157988 1.082598 2.522788 13 H 2.356420 3.408914 3.881245 3.537111 2.163982 14 H 2.367979 2.781567 3.342219 3.541964 2.161706 15 H 3.536727 3.881060 3.408928 2.356852 1.083552 16 H 3.541174 3.341626 2.781374 2.368410 1.084034 6 7 8 9 10 6 C 0.000000 7 H 2.333005 0.000000 8 H 2.522155 1.810139 0.000000 9 H 3.416174 3.088780 2.479318 0.000000 10 H 3.891640 3.833532 4.278800 2.456606 0.000000 11 H 2.900149 2.098481 3.696583 3.833503 3.088829 12 H 3.655511 3.696602 4.950326 4.278810 2.479378 13 H 1.083587 2.331089 2.580476 4.156466 4.834722 14 H 1.084059 3.030931 2.546556 3.175956 4.020825 15 H 2.164057 3.262367 4.352598 4.834497 4.156468 16 H 2.161752 3.791812 4.327995 4.020172 3.175797 11 12 13 14 15 11 H 0.000000 12 H 1.810155 0.000000 13 H 3.262371 4.352838 0.000000 14 H 3.792153 4.328674 1.818026 0.000000 15 H 2.331389 2.580754 2.481974 3.073448 0.000000 16 H 3.031081 2.547053 3.073491 2.474234 1.818034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261306 3.9384275 2.4887857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2412148500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000199 0.000001 0.000171 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) = 0.107272185334 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-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=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-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 0.032954687 0.007908665 -0.007432993 2 6 -0.004052333 0.010464064 -0.005189017 3 6 -0.004021658 -0.010478780 -0.005188415 4 6 0.032989034 -0.007801590 -0.007444531 5 6 -0.029577548 0.016262058 0.012109402 6 6 -0.029513071 -0.016354883 0.012104697 7 1 -0.002350352 -0.000874873 0.001118443 8 1 0.000487058 0.000406675 -0.000358193 9 1 -0.001047121 -0.000455722 0.001259462 10 1 -0.001050594 0.000451972 0.001260644 11 1 -0.002348604 0.000866341 0.001118142 12 1 0.000485790 -0.000404848 -0.000356500 13 1 0.001762556 0.000651645 -0.000960783 14 1 0.001757867 0.000638877 -0.000541994 15 1 0.001762066 -0.000646864 -0.000956798 16 1 0.001762224 -0.000632735 -0.000541566 ------------------------------------------------------------------- Cartesian Forces: Max 0.032989034 RMS 0.010531154 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 = 0.000013525 at pt 17 Maximum DWI gradient std dev = 0.010524883 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52253 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298587 -1.397595 0.501573 2 6 0 -1.238507 -0.690144 -0.288627 3 6 0 -1.240852 0.686188 -0.288636 4 6 0 -0.303510 1.396854 0.501643 5 6 0 1.434720 0.717579 -0.230665 6 6 0 1.436909 -0.713208 -0.230373 7 1 0 -0.078544 -1.054576 1.509728 8 1 0 -0.223999 -2.473104 0.397275 9 1 0 -1.836254 -1.234380 -1.017865 10 1 0 -1.840400 1.228357 -1.017949 11 1 0 -0.082047 1.054530 1.509690 12 1 0 -0.232266 2.472550 0.397192 13 1 0 2.046139 -1.233759 0.499871 14 1 0 1.353957 -1.231364 -1.179597 15 1 0 2.042140 1.240435 0.499387 16 1 0 1.349653 1.235185 -1.179968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417164 0.000000 3 C 2.419596 1.376333 0.000000 4 C 2.794454 2.419567 1.417109 0.000000 5 C 2.830987 3.021785 2.676384 2.004778 0.000000 6 C 2.004015 2.676149 3.021938 2.831478 1.430789 7 H 1.087409 2.170807 2.759589 2.660142 2.908517 8 H 1.083125 2.163015 3.389039 3.872182 3.650495 9 H 2.167891 1.088707 2.138892 3.403176 3.889614 10 H 3.403198 2.138885 1.088715 2.167851 3.406922 11 H 2.660095 2.759570 2.170825 1.087378 2.333014 12 H 3.872121 3.389026 2.163029 1.083100 2.500593 13 H 2.350443 3.421424 3.887448 3.527178 2.171460 14 H 2.363232 2.794211 3.347215 3.532888 2.169187 15 H 3.526785 3.887254 3.421433 2.350861 1.084119 16 H 3.532111 3.346633 2.794028 2.363663 1.084587 6 7 8 9 10 6 C 0.000000 7 H 2.332612 0.000000 8 H 2.499958 1.808572 0.000000 9 H 3.406664 3.083926 2.477181 0.000000 10 H 3.889820 3.834718 4.279769 2.462740 0.000000 11 H 2.908598 2.109108 3.701597 3.834695 3.083987 12 H 3.650895 3.701619 4.945661 4.279778 2.477243 13 H 1.084155 2.359279 2.588441 4.168513 4.844685 14 H 1.084616 3.052177 2.553113 3.194310 4.034882 15 H 2.171538 3.284077 4.351572 4.844451 4.168521 16 H 2.169235 3.810147 4.326140 4.034233 3.194172 11 12 13 14 15 11 H 0.000000 12 H 1.808590 0.000000 13 H 3.284079 4.351827 0.000000 14 H 3.810470 4.326817 1.816518 0.000000 15 H 2.359542 2.588720 2.474197 3.066329 0.000000 16 H 3.052321 2.553620 3.066372 2.466552 1.816535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373524 3.9732795 2.5036714 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3275656896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000155 0.000000 0.000166 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) = 0.100342931308 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046294220 0.011498575 -0.011357350 2 6 -0.004989862 0.012403714 -0.006895750 3 6 -0.004953449 -0.012422587 -0.006894088 4 6 0.046337772 -0.011350247 -0.011367847 5 6 -0.042039588 0.021898270 0.017471247 6 6 -0.041961567 -0.022028560 0.017466061 7 1 -0.003168068 -0.001240988 0.001417487 8 1 0.000727940 0.000572570 -0.000530180 9 1 -0.001589610 -0.000718906 0.001901951 10 1 -0.001594044 0.000713284 0.001903005 11 1 -0.003168747 0.001229375 0.001417661 12 1 0.000729654 -0.000570195 -0.000529971 13 1 0.002371002 0.000983827 -0.001338541 14 1 0.002313804 0.000968376 -0.000664100 15 1 0.002372880 -0.000977179 -0.001335469 16 1 0.002317663 -0.000959329 -0.000664116 ------------------------------------------------------------------- Cartesian Forces: Max 0.046337772 RMS 0.014746799 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 = 0.000021078 at pt 28 Maximum DWI gradient std dev = 0.006486734 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78379 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281125 -1.393198 0.497092 2 6 0 -1.240254 -0.685802 -0.291154 3 6 0 -1.242587 0.681840 -0.291162 4 6 0 -0.286031 1.392512 0.497159 5 6 0 1.418749 0.725624 -0.223982 6 6 0 1.420966 -0.721302 -0.223692 7 1 0 -0.092275 -1.060019 1.515980 8 1 0 -0.220501 -2.470541 0.394782 9 1 0 -1.843647 -1.237793 -1.009072 10 1 0 -1.847812 1.231743 -1.009151 11 1 0 -0.095784 1.059923 1.515943 12 1 0 -0.228757 2.469998 0.394698 13 1 0 2.056568 -1.229323 0.494143 14 1 0 1.363857 -1.226974 -1.182537 15 1 0 2.052579 1.236029 0.493670 16 1 0 1.359569 1.230835 -1.182909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428870 0.000000 3 C 2.418995 1.367644 0.000000 4 C 2.785714 2.418961 1.428812 0.000000 5 C 2.810502 3.011135 2.662544 1.967501 0.000000 6 C 1.966745 2.662312 3.011292 2.810992 1.446928 7 H 1.088487 2.173391 2.760988 2.662790 2.915336 8 H 1.083888 2.166956 3.384182 3.864966 3.644926 9 H 2.175811 1.088201 2.135803 3.407844 3.887750 10 H 3.407872 2.135797 1.088209 2.175770 3.397509 11 H 2.662745 2.760973 2.173416 1.088454 2.330859 12 H 3.864907 3.384169 2.166972 1.083861 2.477878 13 H 2.343431 3.432367 3.892772 3.515935 2.178149 14 H 2.356851 2.805142 3.351368 3.522104 2.175887 15 H 3.515539 3.892574 3.432377 2.343842 1.085024 16 H 3.521338 3.350792 2.804964 2.357279 1.085486 6 7 8 9 10 6 C 0.000000 7 H 2.330469 0.000000 8 H 2.477249 1.806405 0.000000 9 H 3.397246 3.078115 2.474889 0.000000 10 H 3.887961 3.835410 4.280897 2.469540 0.000000 11 H 2.915411 2.119946 3.706311 3.835391 3.078186 12 H 3.645324 3.706335 4.940546 4.280905 2.474956 13 H 1.085063 2.385443 2.595291 4.179880 4.853959 14 H 1.085519 3.070861 2.558238 3.212209 4.048477 15 H 2.178230 3.304142 4.349176 4.853720 4.179897 16 H 2.175937 3.826207 4.322721 4.047831 3.212084 11 12 13 14 15 11 H 0.000000 12 H 1.806429 0.000000 13 H 3.304140 4.349433 0.000000 14 H 3.826519 4.323389 1.814142 0.000000 15 H 2.385690 2.595567 2.465355 3.057841 0.000000 16 H 3.071004 2.558739 3.057889 2.457813 1.814168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500189 4.0105633 2.5190294 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4352859599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000109 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000087 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) = 0.915631989684E-01 A.U. after 14 cycles NFock= 13 Conv=0.14D-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=2.51D-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=8.67D-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=8.14D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-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 0.054805811 0.014328735 -0.014773374 2 6 -0.004810015 0.011829174 -0.007534995 3 6 -0.004776968 -0.011848548 -0.007533047 4 6 0.054862699 -0.014156119 -0.014784708 5 6 -0.050582416 0.024402051 0.021353332 6 6 -0.050494362 -0.024555481 0.021346255 7 1 -0.003497869 -0.001463696 0.001365268 8 1 0.000998739 0.000721202 -0.000699105 9 1 -0.001978222 -0.000931586 0.002431708 10 1 -0.001983416 0.000924576 0.002432702 11 1 -0.003500479 0.001450966 0.001366106 12 1 0.001002491 -0.000718339 -0.000699725 13 1 0.002526048 0.001276296 -0.001561053 14 1 0.002446817 0.001257235 -0.000575433 15 1 0.002529935 -0.001269168 -0.001558446 16 1 0.002451208 -0.001247298 -0.000575486 ------------------------------------------------------------------- Cartesian Forces: Max 0.054862699 RMS 0.017445644 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 = 0.000018805 at pt 45 Maximum DWI gradient std dev = 0.004523487 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04504 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263623 -1.388515 0.492137 2 6 0 -1.241613 -0.682389 -0.293458 3 6 0 -1.243937 0.678420 -0.293466 4 6 0 -0.268510 1.387884 0.492200 5 6 0 1.402446 0.733141 -0.217051 6 6 0 1.404691 -0.728868 -0.216763 7 1 0 -0.104964 -1.065448 1.520851 8 1 0 -0.216368 -2.467737 0.391950 9 1 0 -1.851355 -1.241506 -0.999535 10 1 0 -1.855540 1.235429 -0.999611 11 1 0 -0.108484 1.065306 1.520819 12 1 0 -0.224608 2.467205 0.391862 13 1 0 2.065721 -1.224405 0.488487 14 1 0 1.372525 -1.222109 -1.184528 15 1 0 2.061748 1.231137 0.488023 16 1 0 1.368255 1.226005 -1.184900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439527 0.000000 3 C 2.418762 1.360811 0.000000 4 C 2.776404 2.418722 1.439468 0.000000 5 C 2.789294 3.000102 2.648052 1.929720 0.000000 6 C 1.928975 2.647824 3.000263 2.789780 1.462011 7 H 1.089861 2.174954 2.762261 2.665279 2.920191 8 H 1.084892 2.169880 3.379941 3.857277 3.638278 9 H 2.183481 1.087631 2.133918 3.412383 3.885709 10 H 3.412418 2.133912 1.087639 2.183439 3.388092 11 H 2.665238 2.762249 2.174985 1.089826 2.326679 12 H 3.857221 3.379927 2.169898 1.084864 2.454599 13 H 2.335120 3.441464 3.896926 3.503242 2.183966 14 H 2.348591 2.814076 3.354382 3.509484 2.181722 15 H 3.502848 3.896728 3.441479 2.335528 1.086190 16 H 3.508731 3.353811 2.813903 2.349014 1.086653 6 7 8 9 10 6 C 0.000000 7 H 2.326295 0.000000 8 H 2.453983 1.803675 0.000000 9 H 3.387826 3.071356 2.472459 0.000000 10 H 3.885926 3.835529 4.282145 2.476938 0.000000 11 H 2.920266 2.130758 3.710577 3.835513 3.071435 12 H 3.638671 3.710603 4.934949 4.282152 2.472532 13 H 1.086230 2.408924 2.600601 4.190225 4.862253 14 H 1.086688 3.086518 2.561534 3.229242 4.061292 15 H 2.184048 3.322000 4.345195 4.862013 4.190253 16 H 2.181776 3.839560 4.317548 4.060647 3.229129 11 12 13 14 15 11 H 0.000000 12 H 1.803704 0.000000 13 H 3.321996 4.345449 0.000000 14 H 3.839865 4.318203 1.810941 0.000000 15 H 2.409165 2.600872 2.455546 3.048093 0.000000 16 H 3.086664 2.562024 3.048146 2.448118 1.810975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644784 4.0505792 2.5350111 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5679851816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000062 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000105 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) = 0.816831382590E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=3.24D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-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=3.89D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059496135 0.016425236 -0.017611991 2 6 -0.003918209 0.010010860 -0.007435922 3 6 -0.003892343 -0.010028163 -0.007433772 4 6 0.059568126 -0.016242150 -0.017625725 5 6 -0.055903289 0.024637292 0.023973056 6 6 -0.055808419 -0.024802352 0.023962465 7 1 -0.003457561 -0.001562199 0.001101083 8 1 0.001278783 0.000845887 -0.000861252 9 1 -0.002221032 -0.001089696 0.002847911 10 1 -0.002226768 0.001081800 0.002848922 11 1 -0.003461593 0.001549745 0.001102346 12 1 0.001284073 -0.000842489 -0.000862432 13 1 0.002353832 0.001503221 -0.001639695 14 1 0.002271995 0.001482221 -0.000363763 15 1 0.002359159 -0.001496659 -0.001637490 16 1 0.002277111 -0.001472551 -0.000363741 ------------------------------------------------------------------- Cartesian Forces: Max 0.059568126 RMS 0.018983042 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 = 0.000013982 at pt 45 Maximum DWI gradient std dev = 0.003299068 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30629 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246135 -1.383576 0.486717 2 6 0 -1.242580 -0.679764 -0.295539 3 6 0 -1.244898 0.675791 -0.295546 4 6 0 -0.250999 1.382999 0.486775 5 6 0 1.385860 0.740100 -0.209888 6 6 0 1.388133 -0.735875 -0.209604 7 1 0 -0.116394 -1.070773 1.524319 8 1 0 -0.211519 -2.464699 0.388732 9 1 0 -1.859273 -1.245476 -0.989257 10 1 0 -1.863479 1.239371 -0.989330 11 1 0 -0.119930 1.070590 1.524291 12 1 0 -0.219738 2.464180 0.388640 13 1 0 2.073403 -1.219079 0.483050 14 1 0 1.379775 -1.216833 -1.185556 15 1 0 2.069450 1.225832 0.482592 16 1 0 1.375522 1.220761 -1.185927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449199 0.000000 3 C 2.418772 1.355558 0.000000 4 C 2.766579 2.418727 1.449138 0.000000 5 C 2.767430 2.988654 2.632937 1.891551 0.000000 6 C 1.890823 2.632715 2.988819 2.767910 1.475977 7 H 1.091466 2.175561 2.763316 2.667510 2.922927 8 H 1.086106 2.171936 3.376210 3.849149 3.630524 9 H 2.190842 1.087008 2.133064 3.416738 3.883403 10 H 3.416777 2.133059 1.087015 2.190800 3.378610 11 H 2.667474 2.763307 2.175598 1.091430 2.320346 12 H 3.849096 3.376195 2.171957 1.086076 2.430767 13 H 2.325367 3.448595 3.899726 3.489078 2.188895 14 H 2.338351 2.820873 3.356047 3.495031 2.186676 15 H 3.488691 3.899530 3.448616 2.325770 1.087548 16 H 3.494293 3.355481 2.820705 2.338766 1.088023 6 7 8 9 10 6 C 0.000000 7 H 2.319968 0.000000 8 H 2.430170 1.800455 0.000000 9 H 3.378343 3.063693 2.469910 0.000000 10 H 3.883626 3.835036 4.283475 2.484850 0.000000 11 H 2.923006 2.141365 3.714317 3.835023 3.063779 12 H 3.630909 3.714342 4.928886 4.283482 2.469988 13 H 1.087589 2.429290 2.604100 4.199325 4.869386 14 H 1.088059 3.098916 2.562767 3.245118 4.073100 15 H 2.188978 3.337290 4.339546 4.869145 4.199366 16 H 2.186731 3.849984 4.310554 4.072457 3.245016 11 12 13 14 15 11 H 0.000000 12 H 1.800488 0.000000 13 H 3.337286 4.339793 0.000000 14 H 3.850285 4.311194 1.807034 0.000000 15 H 2.429532 2.604365 2.444914 3.037266 0.000000 16 H 3.099067 2.563242 3.037325 2.437598 1.807075 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809091 4.0934241 2.5516819 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7273753640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.712380292334E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.97D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061432095 0.017804330 -0.019820578 2 6 -0.002709946 0.007911896 -0.006938811 3 6 -0.002691528 -0.007925895 -0.006936417 4 6 0.061519703 -0.017620776 -0.019838014 5 6 -0.058746939 0.023524273 0.025583830 6 6 -0.058646850 -0.023692220 0.025568595 7 1 -0.003181694 -0.001571655 0.000743523 8 1 0.001542334 0.000938012 -0.001010231 9 1 -0.002348206 -0.001196967 0.003167662 10 1 -0.002354271 0.001188613 0.003168747 11 1 -0.003186635 0.001560332 0.000744902 12 1 0.001548792 -0.000934151 -0.001011812 13 1 0.001990864 0.001659367 -0.001605001 14 1 0.001914764 0.001640378 -0.000106737 15 1 0.001997050 -0.001653921 -0.001603135 16 1 0.001920466 -0.001631617 -0.000106523 ------------------------------------------------------------------- Cartesian Forces: Max 0.061519703 RMS 0.019696946 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 = 0.000010174 at pt 45 Maximum DWI gradient std dev = 0.002472653 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56754 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228710 -1.378429 0.480858 2 6 0 -1.243171 -0.677774 -0.297409 3 6 0 -1.245484 0.673797 -0.297415 4 6 0 -0.233548 1.377902 0.480911 5 6 0 1.369048 0.746503 -0.202516 6 6 0 1.371350 -0.742325 -0.202237 7 1 0 -0.126450 -1.075940 1.526439 8 1 0 -0.205926 -2.461459 0.385098 9 1 0 -1.867329 -1.249664 -0.978225 10 1 0 -1.871556 1.243530 -0.978294 11 1 0 -0.130003 1.075722 1.526416 12 1 0 -0.214122 2.460953 0.385000 13 1 0 2.079534 -1.213421 0.477956 14 1 0 1.385520 -1.211209 -1.185670 15 1 0 2.075602 1.220191 0.477504 16 1 0 1.381287 1.215165 -1.186040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457994 0.000000 3 C 2.418919 1.351573 0.000000 4 C 2.756336 2.418868 1.457933 0.000000 5 C 2.745026 2.976786 2.617263 1.853119 0.000000 6 C 1.852415 2.617049 2.976958 2.745497 1.488830 7 H 1.093250 2.175321 2.764103 2.669446 2.923543 8 H 1.087494 2.173298 3.372882 3.840656 3.621720 9 H 2.197857 1.086344 2.133048 3.420880 3.880791 10 H 3.420926 2.133044 1.086350 2.197818 3.369032 11 H 2.669418 2.764096 2.175362 1.093214 2.311870 12 H 3.840606 3.372866 2.173321 1.087462 2.406436 13 H 2.314136 3.453762 3.901094 3.473516 2.192974 14 H 2.326159 2.825522 3.356252 3.478846 2.190776 15 H 3.473139 3.900899 3.453789 2.314532 1.089049 16 H 3.478127 3.355690 2.825360 2.326564 1.089547 6 7 8 9 10 6 C 0.000000 7 H 2.311499 0.000000 8 H 2.405864 1.796841 0.000000 9 H 3.368767 3.055190 2.467257 0.000000 10 H 3.881021 3.833930 4.284869 2.493197 0.000000 11 H 2.923628 2.151665 3.717529 3.833920 3.055280 12 H 3.622093 3.717551 4.922418 4.284875 2.467342 13 H 1.089090 2.446341 2.605676 4.207078 4.875282 14 H 1.089584 3.108036 2.561862 3.259684 4.083784 15 H 2.193055 3.349854 4.332258 4.875042 4.207131 16 H 2.190830 3.857458 4.301776 4.083145 3.259593 11 12 13 14 15 11 H 0.000000 12 H 1.796878 0.000000 13 H 3.349850 4.332495 0.000000 14 H 3.857755 4.302398 1.802584 0.000000 15 H 2.446586 2.605932 2.433615 3.025569 0.000000 16 H 3.108192 2.562320 3.025634 2.426378 1.802631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993471 4.1390541 2.5690413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9136193803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.606069838720E-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=4.88D-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=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.81D-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 0.061303733 0.018484222 -0.021367064 2 6 -0.001431183 0.006000901 -0.006255943 3 6 -0.001418818 -0.006011231 -0.006253283 4 6 0.061406657 -0.018307663 -0.021389263 5 6 -0.059604142 0.021654106 0.026350421 6 6 -0.059499428 -0.021818019 0.026329811 7 1 -0.002773165 -0.001523308 0.000368943 8 1 0.001768393 0.000992406 -0.001141458 9 1 -0.002386988 -0.001258744 0.003405896 10 1 -0.002393165 0.001250273 0.003407111 11 1 -0.002778530 0.001513561 0.000370158 12 1 0.001775717 -0.000988216 -0.001143349 13 1 0.001538375 0.001748252 -0.001487152 14 1 0.001470825 0.001737080 0.000145104 15 1 0.001544877 -0.001744109 -0.001485562 16 1 0.001476841 -0.001729510 0.000145630 ------------------------------------------------------------------- Cartesian Forces: Max 0.061406657 RMS 0.019787528 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= -0.0038702617 Current lowest Hessian eigenvalue = 0.0003258716 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007928 at pt 45 Maximum DWI gradient std dev = 0.001965207 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82880 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211390 -1.373129 0.474594 2 6 0 -1.243405 -0.676269 -0.299089 3 6 0 -1.245715 0.672290 -0.299095 4 6 0 -0.216196 1.372652 0.474639 5 6 0 1.352067 0.752370 -0.194958 6 6 0 1.354400 -0.748238 -0.194686 7 1 0 -0.135100 -1.080942 1.527313 8 1 0 -0.199592 -2.458062 0.381013 9 1 0 -1.875483 -1.254039 -0.966398 10 1 0 -1.879730 1.247876 -0.966463 11 1 0 -0.138671 1.080693 1.527294 12 1 0 -0.207762 2.457570 0.380908 13 1 0 2.084118 -1.207497 0.473301 14 1 0 1.389759 -1.205283 -1.184957 15 1 0 2.080208 1.214280 0.472854 16 1 0 1.385547 1.209262 -1.185325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466033 0.000000 3 C 2.419124 1.348561 0.000000 4 C 2.745785 2.419068 1.465974 0.000000 5 C 2.722213 2.964511 2.601101 1.814540 0.000000 6 C 1.813869 2.600898 2.964692 2.722671 1.500609 7 H 1.095177 2.174361 2.764608 2.671108 2.922142 8 H 1.089025 2.174136 3.369870 3.831893 3.611961 9 H 2.204506 1.085652 2.133693 3.424810 3.877869 10 H 3.424861 2.133690 1.085658 2.204470 3.359354 11 H 2.671088 2.764603 2.174405 1.095140 2.301357 12 H 3.831847 3.369852 2.174161 1.088993 2.381679 13 H 2.301476 3.457051 3.901023 3.456676 2.196257 14 H 2.312134 2.828104 3.354961 3.461083 2.194066 15 H 3.456315 3.900831 3.457084 2.301860 1.090653 16 H 3.460388 3.354405 2.827947 2.312522 1.091192 6 7 8 9 10 6 C 0.000000 7 H 2.300995 0.000000 8 H 2.381138 1.792937 0.000000 9 H 3.359094 3.045898 2.464508 0.000000 10 H 3.878106 3.832238 4.286319 2.501918 0.000000 11 H 2.922235 2.161637 3.720276 3.832230 3.045991 12 H 3.612321 3.720294 4.915639 4.286323 2.464599 13 H 1.090694 2.460058 2.605334 4.213471 4.879945 14 H 1.091228 3.114012 2.558859 3.272912 4.093323 15 H 2.196334 3.359690 4.323427 4.879707 4.213535 16 H 2.194116 3.862099 4.291311 4.092688 3.272831 11 12 13 14 15 11 H 0.000000 12 H 1.792976 0.000000 13 H 3.359688 4.323652 0.000000 14 H 3.862394 4.291911 1.797765 0.000000 15 H 2.460308 2.605578 2.421780 3.013195 0.000000 16 H 3.114173 2.559296 3.013265 2.414549 1.797815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197289 4.1873468 2.5870434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1258940013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = 0.500848448334E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.61D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.32D-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=1.54D-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 0.059483862 0.018477853 -0.022225152 2 6 -0.000216758 0.004432781 -0.005499325 3 6 -0.000208497 -0.004439584 -0.005496411 4 6 0.059601041 -0.018314227 -0.022252881 5 6 -0.058741369 0.019348140 0.026356367 6 6 -0.058632403 -0.019502234 0.026330029 7 1 -0.002304282 -0.001441520 0.000022908 8 1 0.001941433 0.001005922 -0.001251938 9 1 -0.002357891 -0.001280054 0.003571321 10 1 -0.002363963 0.001271747 0.003572711 11 1 -0.002309638 0.001433508 0.000023727 12 1 0.001949353 -0.001001586 -0.001254074 13 1 0.001065508 0.001776239 -0.001311640 14 1 0.001007864 0.001779938 0.000361842 15 1 0.001071851 -0.001773339 -0.001310255 16 1 0.001013887 -0.001773585 0.000362774 ------------------------------------------------------------------- Cartesian Forces: Max 0.059601041 RMS 0.019351731 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 = 0.000006791 at pt 67 Maximum DWI gradient std dev = 0.001659322 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09007 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194211 -1.367739 0.467954 2 6 0 -1.243306 -0.675128 -0.300600 3 6 0 -1.245613 0.671147 -0.300605 4 6 0 -0.198980 1.367308 0.467990 5 6 0 1.334967 0.757722 -0.187233 6 6 0 1.337333 -0.753634 -0.186970 7 1 0 -0.142376 -1.085810 1.527063 8 1 0 -0.192532 -2.454564 0.376432 9 1 0 -1.883736 -1.258586 -0.953691 10 1 0 -1.888005 1.252394 -0.953750 11 1 0 -0.145966 1.085535 1.527046 12 1 0 -0.200673 2.454087 0.376319 13 1 0 2.087218 -1.201350 0.469156 14 1 0 1.392552 -1.199069 -1.183523 15 1 0 2.083330 1.208142 0.468714 16 1 0 1.388359 1.203069 -1.183887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473427 0.000000 3 C 2.419337 1.346277 0.000000 4 C 2.735051 2.419275 1.473370 0.000000 5 C 2.699119 2.951847 2.584520 1.775924 0.000000 6 C 1.775296 2.584331 2.952037 2.699559 1.511358 7 H 1.097216 2.172799 2.764851 2.672569 2.918898 8 H 1.090672 2.174601 3.367110 3.822973 3.601354 9 H 2.210766 1.084943 2.134852 3.428541 3.874662 10 H 3.428597 2.134850 1.084948 2.210736 3.349596 11 H 2.672557 2.764847 2.172844 1.097180 2.288968 12 H 3.822931 3.367089 2.174627 1.090640 2.356573 13 H 2.287489 3.458587 3.899557 3.438707 2.198793 14 H 2.296441 2.828747 3.352189 3.441912 2.196575 15 H 3.438365 3.899366 3.458624 2.287854 1.092333 16 H 3.441244 3.351638 2.828593 2.296806 1.092933 6 7 8 9 10 6 C 0.000000 7 H 2.288621 0.000000 8 H 2.356071 1.788842 0.000000 9 H 3.349346 3.035840 2.461658 0.000000 10 H 3.874907 3.829993 4.287837 2.510983 0.000000 11 H 2.919001 2.171348 3.722685 3.829987 3.035933 12 H 3.601698 3.722698 4.908658 4.287839 2.461755 13 H 1.092373 2.470548 2.603153 4.218560 4.883433 14 H 1.092968 3.117067 2.553863 3.284878 4.101770 15 H 2.198862 3.366910 4.313174 4.883195 4.218633 16 H 2.196618 3.864113 4.279263 4.101139 3.284807 11 12 13 14 15 11 H 0.000000 12 H 1.788882 0.000000 13 H 3.366910 4.313384 0.000000 14 H 3.864406 4.279839 1.792739 0.000000 15 H 2.470801 2.603380 2.409494 3.000287 0.000000 16 H 3.117230 2.554274 3.000364 2.402142 1.792791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419366 4.2381551 2.6056163 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3629011852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000108 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) = 0.399302244908E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=9.25D-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 0.056134662 0.017782689 -0.022360928 2 6 0.000859109 0.003212117 -0.004721940 3 6 0.000865234 -0.003215834 -0.004718824 4 6 0.056264020 -0.017636997 -0.022394525 5 6 -0.056263342 0.016760691 0.025626201 6 6 -0.056150985 -0.016899892 0.025594251 7 1 -0.001825142 -0.001344653 -0.000268109 8 1 0.002049890 0.000976288 -0.001339578 9 1 -0.002275345 -0.001264293 0.003666676 10 1 -0.002281088 0.001256385 0.003668271 11 1 -0.001830124 0.001338348 -0.000267853 12 1 0.002058141 -0.000972009 -0.001341906 13 1 0.000618706 0.001749673 -0.001098876 14 1 0.000573011 0.001775724 0.000526689 15 1 0.000624497 -0.001747795 -0.001097630 16 1 0.000578757 -0.001770442 0.000528082 ------------------------------------------------------------------- Cartesian Forces: Max 0.056264020 RMS 0.018422516 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488168 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35134 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177209 -1.362329 0.460961 2 6 0 -1.242886 -0.674253 -0.301961 3 6 0 -1.245192 0.670272 -0.301965 4 6 0 -0.181936 1.361940 0.460986 5 6 0 1.317794 0.762572 -0.179355 6 6 0 1.320195 -0.758524 -0.179102 7 1 0 -0.148361 -1.090628 1.525810 8 1 0 -0.184744 -2.451029 0.371271 9 1 0 -1.892138 -1.263308 -0.939947 10 1 0 -1.896428 1.257088 -0.940000 11 1 0 -0.151968 1.090333 1.525793 12 1 0 -0.192854 2.450568 0.371149 13 1 0 2.088927 -1.194993 0.465577 14 1 0 1.393993 -1.192545 -1.181472 15 1 0 2.085059 1.201791 0.465140 16 1 0 1.389821 1.196563 -1.181830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480259 0.000000 3 C 2.419527 1.344526 0.000000 4 C 2.724272 2.419460 1.480207 0.000000 5 C 2.675862 2.938806 2.567577 1.737374 0.000000 6 C 1.736802 2.567408 2.939008 2.676280 1.521097 7 H 1.099344 2.170738 2.764881 2.673961 2.914026 8 H 1.092414 2.174819 3.364567 3.814025 3.589991 9 H 2.216604 1.084223 2.136420 3.432103 3.871221 10 H 3.432164 2.136419 1.084227 2.216582 3.339813 11 H 2.673958 2.764878 2.170781 1.099310 2.274897 12 H 3.813986 3.364543 2.174846 1.092383 2.331190 13 H 2.272310 3.458506 3.896753 3.419758 2.200601 14 H 2.279273 2.827596 3.347972 3.421492 2.198301 15 H 3.419442 3.896564 3.458546 2.272648 1.094067 16 H 3.420858 3.347428 2.827444 2.279608 1.094757 6 7 8 9 10 6 C 0.000000 7 H 2.274572 0.000000 8 H 2.330735 1.784650 0.000000 9 H 3.339578 3.024985 2.458692 0.000000 10 H 3.871475 3.827234 4.289454 2.520399 0.000000 11 H 2.914139 2.180964 3.724948 3.827230 3.025076 12 H 3.590316 3.724955 4.901603 4.289454 2.458794 13 H 1.094105 2.477992 2.599250 4.222445 4.885836 14 H 1.094790 3.117470 2.546999 3.295755 4.109243 15 H 2.200659 3.371702 4.301617 4.885599 4.222524 16 H 2.198335 3.863750 4.265713 4.108617 3.295691 11 12 13 14 15 11 H 0.000000 12 H 1.784689 0.000000 13 H 3.371703 4.301809 0.000000 14 H 3.864041 4.266262 1.787655 0.000000 15 H 2.478245 2.599455 2.396788 2.986930 0.000000 16 H 3.117631 2.547378 2.987012 2.389112 1.787706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658274 4.2913390 2.6246720 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6231893520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000144 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) = 0.303950029173E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.89D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.65D-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=7.83D-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 0.051283490 0.016376055 -0.021726692 2 6 0.001749563 0.002286045 -0.003943749 3 6 0.001755321 -0.002287315 -0.003940536 4 6 0.051421415 -0.016252608 -0.021765826 5 6 -0.052159717 0.013951135 0.024142525 6 6 -0.052046063 -0.014070915 0.024105750 7 1 -0.001370816 -0.001246520 -0.000488951 8 1 0.002084248 0.000901284 -0.001402623 9 1 -0.002148955 -0.001212475 0.003688936 10 1 -0.002154134 0.001205171 0.003690750 11 1 -0.001375142 0.001241761 -0.000489351 12 1 0.002092544 -0.000897263 -0.001405082 13 1 0.000229699 0.001673031 -0.000864632 14 1 0.000199335 0.001728605 0.000630548 15 1 0.000234639 -0.001671850 -0.000863467 16 1 0.000204572 -0.001724141 0.000632401 ------------------------------------------------------------------- Cartesian Forces: Max 0.052159717 RMS 0.016993281 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001430917 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61262 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160428 -1.356984 0.453618 2 6 0 -1.242151 -0.673571 -0.303189 3 6 0 -1.244455 0.669590 -0.303192 4 6 0 -0.165106 1.356633 0.453628 5 6 0 1.300593 0.766904 -0.171328 6 6 0 1.303033 -0.762894 -0.171088 7 1 0 -0.153168 -1.095550 1.523660 8 1 0 -0.176193 -2.447537 0.365378 9 1 0 -1.900807 -1.268230 -0.924896 10 1 0 -1.905117 1.261981 -0.924941 11 1 0 -0.156791 1.095238 1.523641 12 1 0 -0.184270 2.447091 0.365246 13 1 0 2.089347 -1.188405 0.462619 14 1 0 1.394200 -1.185638 -1.178905 15 1 0 2.085498 1.195208 0.462187 16 1 0 1.390048 1.189674 -1.179254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486585 0.000000 3 C 2.419685 1.343163 0.000000 4 C 2.713621 2.419613 1.486539 0.000000 5 C 2.652553 2.925389 2.550319 1.699007 0.000000 6 C 1.698505 2.550175 2.925604 2.652942 1.529800 7 H 1.101540 2.168254 2.764781 2.675502 2.907772 8 H 1.094230 2.174903 3.362238 3.805210 3.577929 9 H 2.221958 1.083498 2.138331 3.435534 3.867634 10 H 3.435599 2.138331 1.083501 2.221947 3.330106 11 H 2.675510 2.764778 2.168296 1.101509 2.259355 12 H 3.805176 3.362209 2.174929 1.094202 2.305592 13 H 2.256100 3.456935 3.892666 3.399980 2.201648 14 H 2.260831 2.824790 3.342341 3.399963 2.199181 15 H 3.399697 3.892478 3.456973 2.256402 1.095838 16 H 3.399370 3.341803 2.824638 2.261125 1.096655 6 7 8 9 10 6 C 0.000000 7 H 2.259060 0.000000 8 H 2.305196 1.780453 0.000000 9 H 3.329892 3.013219 2.455578 0.000000 10 H 3.867899 3.823993 4.291226 2.530215 0.000000 11 H 2.907894 2.190791 3.727358 3.823991 3.013304 12 H 3.578230 3.727358 4.894635 4.291222 2.455684 13 H 1.095871 2.482601 2.593751 4.225269 4.887275 14 H 1.096685 3.115497 2.538372 3.305815 4.115924 15 H 2.201693 3.374303 4.288847 4.887039 4.225350 16 H 2.199203 3.861284 4.250683 4.115303 3.305755 11 12 13 14 15 11 H 0.000000 12 H 1.780489 0.000000 13 H 3.374304 4.289015 0.000000 14 H 3.861570 4.251199 1.782649 0.000000 15 H 2.482849 2.593926 2.383616 2.973130 0.000000 16 H 3.115649 2.538712 2.973218 2.375316 1.782697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912465 4.3467857 2.6441036 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9053107065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217420988460E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 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 0.044874051 0.014215605 -0.020260605 2 6 0.002413756 0.001588028 -0.003165073 3 6 0.002420609 -0.001587653 -0.003161916 4 6 0.045014588 -0.014117972 -0.020303914 5 6 -0.046337781 0.010931535 0.021858206 6 6 -0.046227009 -0.011027956 0.021818387 7 1 -0.000966510 -0.001157766 -0.000630525 8 1 0.002034877 0.000778381 -0.001439085 9 1 -0.001984054 -0.001122168 0.003628408 10 1 -0.001988408 0.001115649 0.003630430 11 1 -0.000969995 0.001154304 -0.000631576 12 1 0.002042881 -0.000774799 -0.001441602 13 1 -0.000078817 0.001547560 -0.000620951 14 1 -0.000088922 0.001638624 0.000668700 15 1 -0.000074922 -0.001546701 -0.000619829 16 1 -0.000084345 -0.001634672 0.000670947 ------------------------------------------------------------------- Cartesian Forces: Max 0.046337781 RMS 0.015032974 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509537 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87390 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143938 -1.351835 0.445899 2 6 0 -1.241086 -0.673029 -0.304289 3 6 0 -1.243387 0.669048 -0.304291 4 6 0 -0.148561 1.351518 0.445892 5 6 0 1.283421 0.770660 -0.163139 6 6 0 1.285905 -0.766684 -0.162916 7 1 0 -0.156946 -1.100857 1.520691 8 1 0 -0.166777 -2.444203 0.358464 9 1 0 -1.909976 -1.273403 -0.908059 10 1 0 -1.914305 1.267124 -0.908094 11 1 0 -0.160583 1.100531 1.520665 12 1 0 -0.174817 2.443774 0.358320 13 1 0 2.088577 -1.181516 0.460365 14 1 0 1.393303 -1.178204 -1.175908 15 1 0 2.084743 1.188324 0.459938 16 1 0 1.389171 1.182258 -1.176246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492412 0.000000 3 C 2.419822 1.342078 0.000000 4 C 2.703356 2.419746 1.492375 0.000000 5 C 2.629309 2.911580 2.532786 1.660990 0.000000 6 C 1.660575 2.532675 2.911808 2.629661 1.537346 7 H 1.103782 2.165398 2.764683 2.677574 2.900434 8 H 1.096100 2.174957 3.360158 3.796771 3.565178 9 H 2.226712 1.082775 2.140559 3.438892 3.864050 10 H 3.438960 2.140560 1.082777 2.226714 3.320676 11 H 2.677591 2.764681 2.165434 1.103756 2.242579 12 H 3.796744 3.360125 2.174982 1.096075 2.279844 13 H 2.239049 3.453971 3.887321 3.379535 2.201823 14 H 2.241320 2.820448 3.335294 3.377435 2.199055 15 H 3.379293 3.887135 3.454004 2.239302 1.097627 16 H 3.376893 3.334764 2.820293 2.241562 1.098627 6 7 8 9 10 6 C 0.000000 7 H 2.242325 0.000000 8 H 2.279517 1.776357 0.000000 9 H 3.320491 3.000285 2.452263 0.000000 10 H 3.864325 3.820293 4.293247 2.540531 0.000000 11 H 2.900562 2.201390 3.730400 3.820293 3.000361 12 H 3.565450 3.730393 4.887983 4.293238 2.452372 13 H 1.097656 2.484587 2.586771 4.227228 4.887902 14 H 1.098652 3.111414 2.528024 3.315488 4.122090 15 H 2.201850 3.375013 4.274915 4.887668 4.227305 16 H 2.199062 3.857014 4.234092 4.121476 3.315428 11 12 13 14 15 11 H 0.000000 12 H 1.776387 0.000000 13 H 3.375010 4.275055 0.000000 14 H 3.857292 4.234569 1.777866 0.000000 15 H 2.484822 2.586908 2.369843 2.958806 0.000000 16 H 3.111551 2.528315 2.958901 2.360465 1.777908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6180143 4.4044132 2.6637606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2077358080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142553157239E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-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 0.036812533 0.011246588 -0.017892055 2 6 0.002799420 0.001055117 -0.002371274 3 6 0.002808492 -0.001054113 -0.002368391 4 6 0.036946310 -0.011177200 -0.017936644 5 6 -0.038653585 0.007707450 0.018708685 6 6 -0.038552954 -0.007777482 0.018669021 7 1 -0.000631311 -0.001087116 -0.000686947 8 1 0.001889304 0.000604903 -0.001445995 9 1 -0.001781274 -0.000985708 0.003465598 10 1 -0.001784527 0.000980145 0.003467765 11 1 -0.000633898 0.001084648 -0.000688542 12 1 0.001896584 -0.000601908 -0.001448446 13 1 -0.000289062 0.001369656 -0.000377391 14 1 -0.000271806 0.001499712 0.000639220 15 1 -0.000286271 -0.001368731 -0.000376288 16 1 -0.000267952 -0.001495962 0.000641685 ------------------------------------------------------------------- Cartesian Forces: Max 0.038653585 RMS 0.012499729 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 = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001815405 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13516 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127874 -1.347124 0.437717 2 6 0 -1.239651 -0.672589 -0.305245 3 6 0 -1.241946 0.668608 -0.305245 4 6 0 -0.132434 1.346835 0.437688 5 6 0 1.266393 0.773687 -0.154754 6 6 0 1.268923 -0.769739 -0.154550 7 1 0 -0.159896 -1.107120 1.516927 8 1 0 -0.156269 -2.441238 0.349916 9 1 0 -1.920122 -1.278902 -0.888533 10 1 0 -1.924467 1.272592 -0.888555 11 1 0 -0.163546 1.106781 1.516892 12 1 0 -0.164269 2.440824 0.349758 13 1 0 2.086695 -1.174194 0.458988 14 1 0 1.391465 -1.169972 -1.172551 15 1 0 2.082874 1.181009 0.458568 16 1 0 1.387353 1.174048 -1.172875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497677 0.000000 3 C 2.419984 1.341198 0.000000 4 C 2.693963 2.419907 1.497650 0.000000 5 C 2.606309 2.897346 2.515045 1.623639 0.000000 6 C 1.623329 2.514973 2.897587 2.606613 1.543428 7 H 1.106039 2.162174 2.764842 2.680934 2.892448 8 H 1.097998 2.175103 3.358433 3.789164 3.551676 9 H 2.230638 1.082073 2.143115 3.442264 3.860756 10 H 3.442333 2.143118 1.082074 2.230653 3.311942 11 H 2.680959 2.764840 2.162204 1.106018 2.224877 12 H 3.789144 3.358394 2.175124 1.097978 2.254034 13 H 2.221413 3.449671 3.880698 3.358656 2.200867 14 H 2.220977 2.814672 3.326777 3.354020 2.197582 15 H 3.358467 3.880516 3.449695 2.221604 1.099416 16 H 3.353540 3.326259 2.814510 2.221153 1.100677 6 7 8 9 10 6 C 0.000000 7 H 2.224676 0.000000 8 H 2.253789 1.772511 0.000000 9 H 3.311795 2.985656 2.448665 0.000000 10 H 3.861039 3.816161 4.295680 2.551498 0.000000 11 H 2.892578 2.213904 3.735013 3.816165 2.985718 12 H 3.551912 3.734997 4.882068 4.295666 2.448772 13 H 1.099438 2.484130 2.578407 4.228636 4.887950 14 H 1.100695 3.105473 2.515851 3.325529 4.128217 15 H 2.200874 3.374266 4.259840 4.887722 4.228701 16 H 2.197572 3.851330 4.215680 4.127615 3.325463 11 12 13 14 15 11 H 0.000000 12 H 1.772533 0.000000 13 H 3.374253 4.259943 0.000000 14 H 3.851592 4.216109 1.773495 0.000000 15 H 2.484343 2.578493 2.355205 2.943757 0.000000 16 H 3.105585 2.516080 2.943857 2.344024 1.773529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458385 4.4641300 2.6833532 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5280989422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.823878716287E-02 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027044237 0.007426601 -0.014561304 2 6 0.002818884 0.000632392 -0.001529824 3 6 0.002830743 -0.000632031 -0.001527544 4 6 0.027157304 -0.007385978 -0.014602147 5 6 -0.028968630 0.004339804 0.014635626 6 6 -0.028889339 -0.004381906 0.014601181 7 1 -0.000380775 -0.001042411 -0.000654725 8 1 0.001627994 0.000379663 -0.001417830 9 1 -0.001533346 -0.000786236 0.003163339 10 1 -0.001535179 0.000781766 0.003165522 11 1 -0.000382575 0.001040592 -0.000656596 12 1 0.001633962 -0.000377333 -0.001420027 13 1 -0.000385295 0.001128270 -0.000142985 14 1 -0.000328832 0.001295933 0.000543430 15 1 -0.000383500 -0.001126969 -0.000141923 16 1 -0.000325652 -0.001292157 0.000545808 ------------------------------------------------------------------- Cartesian Forces: Max 0.028968630 RMS 0.009365789 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002630941 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39637 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112595 -1.343460 0.428815 2 6 0 -1.237771 -0.672229 -0.305949 3 6 0 -1.240057 0.668248 -0.305948 4 6 0 -0.117086 1.343190 0.428760 5 6 0 1.249845 0.775623 -0.146084 6 6 0 1.252420 -0.771694 -0.145900 7 1 0 -0.162374 -1.115788 1.512277 8 1 0 -0.144206 -2.439145 0.338193 9 1 0 -1.932360 -1.284775 -0.864408 10 1 0 -1.936715 1.278432 -0.864413 11 1 0 -0.166036 1.115435 1.512229 12 1 0 -0.152163 2.438747 0.338018 13 1 0 2.083751 -1.166223 0.458945 14 1 0 1.389024 -1.160441 -1.168859 15 1 0 2.079942 1.173052 0.458534 16 1 0 1.384936 1.164549 -1.169165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502148 0.000000 3 C 2.420334 1.340479 0.000000 4 C 2.686654 2.420257 1.502133 0.000000 5 C 2.584040 2.882718 2.497338 1.587791 0.000000 6 C 1.587602 2.497311 2.882965 2.584282 1.547319 7 H 1.108243 2.158511 2.765886 2.687495 2.884780 8 H 1.099881 2.175499 3.357335 3.783516 3.537320 9 H 2.233252 1.081454 2.146034 3.445823 3.858452 10 H 3.445892 2.146039 1.081453 2.233279 3.304993 11 H 2.687528 2.765886 2.158532 1.108230 2.206851 12 H 3.783504 3.357292 2.175516 1.099868 2.228444 13 H 2.203692 3.444067 3.872730 3.337926 2.198232 14 H 2.200209 2.807671 3.316743 3.330003 2.194033 15 H 3.337804 3.872559 3.444075 2.203808 1.101169 16 H 3.329602 3.316246 2.807498 2.200306 1.102819 6 7 8 9 10 6 C 0.000000 7 H 2.206716 0.000000 8 H 2.228296 1.769203 0.000000 9 H 3.304894 2.968171 2.444650 0.000000 10 H 3.858738 3.811723 4.298805 2.563211 0.000000 11 H 2.884903 2.231225 3.743511 3.811733 2.968215 12 H 3.537508 3.743488 4.877899 4.298784 2.444749 13 H 1.101182 2.481356 2.568794 4.230185 4.887920 14 H 1.102828 3.097955 2.501417 3.337625 4.135375 15 H 2.198220 3.373002 4.243735 4.887705 4.230228 16 H 2.194008 3.845028 4.194880 4.134794 3.337545 11 12 13 14 15 11 H 0.000000 12 H 1.769214 0.000000 13 H 3.372968 4.243789 0.000000 14 H 3.845264 4.195246 1.769866 0.000000 15 H 2.481534 2.568813 2.339279 2.927621 0.000000 16 H 3.098032 2.501571 2.927727 2.324994 1.769889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738602 4.5254995 2.7020295 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8590924607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398994081394E-02 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=8.46D-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=5.93D-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 0.015787075 0.002824340 -0.010297046 2 6 0.002296992 0.000272501 -0.000576488 3 6 0.002311149 -0.000274475 -0.000575259 4 6 0.015860802 -0.002809564 -0.010326605 5 6 -0.017345051 0.001106941 0.009668609 6 6 -0.017301576 -0.001122143 0.009646313 7 1 -0.000226772 -0.001030130 -0.000536681 8 1 0.001217243 0.000110730 -0.001342235 9 1 -0.001212613 -0.000488321 0.002647434 10 1 -0.001212694 0.000485052 0.002649337 11 1 -0.000228158 0.001028614 -0.000538372 12 1 0.001221067 -0.000109080 -0.001343868 13 1 -0.000352944 0.000800858 0.000069739 14 1 -0.000232695 0.000993441 0.000391326 15 1 -0.000351804 -0.000799123 0.000070672 16 1 -0.000230020 -0.000989642 0.000393124 ------------------------------------------------------------------- Cartesian Forces: Max 0.017345051 RMS 0.005702240 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 = 0.000008733 at pt 19 Maximum DWI gradient std dev = 0.005031256 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 3.65730 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099566 -1.343049 0.418401 2 6 0 -1.235536 -0.671961 -0.305761 3 6 0 -1.237802 0.667974 -0.305759 4 6 0 -0.103995 1.342785 0.418318 5 6 0 1.235483 0.775599 -0.137020 6 6 0 1.238088 -0.771674 -0.136855 7 1 0 -0.165319 -1.131954 1.506309 8 1 0 -0.130052 -2.439696 0.318180 9 1 0 -1.949753 -1.290379 -0.831481 10 1 0 -1.954101 1.283989 -0.831466 11 1 0 -0.169004 1.131577 1.506242 12 1 0 -0.137974 2.439315 0.317988 13 1 0 2.079873 -1.157637 0.461883 14 1 0 1.387646 -1.148932 -1.164640 15 1 0 2.076079 1.164494 0.461484 16 1 0 1.383595 1.153096 -1.164926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505057 0.000000 3 C 2.421612 1.339937 0.000000 4 C 2.685839 2.421545 1.505051 0.000000 5 C 2.565058 2.868769 2.481370 1.557017 0.000000 6 C 1.556951 2.481388 2.868997 2.565218 1.547275 7 H 1.110148 2.154194 2.770117 2.704037 2.881238 8 H 1.101639 2.176301 3.357682 3.783897 3.522786 9 H 2.233422 1.081170 2.149047 3.449982 3.859568 10 H 3.450043 2.149055 1.081168 2.233452 3.303658 11 H 2.704070 2.770125 2.154207 1.110142 2.190803 12 H 3.783892 3.357639 2.176311 1.101635 2.204851 13 H 2.187743 3.437600 3.863819 3.320134 2.192962 14 H 2.180711 2.801117 3.306328 3.307477 2.187002 15 H 3.320100 3.863680 3.437587 2.187778 1.102746 16 H 3.307179 3.305880 2.800935 2.180727 1.105003 6 7 8 9 10 6 C 0.000000 7 H 2.190739 0.000000 8 H 2.204804 1.767225 0.000000 9 H 3.303617 2.945262 2.440075 0.000000 10 H 3.859832 3.808111 4.302868 2.574371 0.000000 11 H 2.881326 2.263533 3.763908 3.808134 2.945281 12 H 3.522908 3.763883 4.879018 4.302841 2.440151 13 H 1.102750 2.476362 2.558924 4.234182 4.889502 14 H 1.105003 3.089653 2.483593 3.356968 4.146973 15 H 2.192940 3.374788 4.228208 4.889323 4.234188 16 H 2.186971 3.841365 4.171198 4.146440 3.356865 11 12 13 14 15 11 H 0.000000 12 H 1.767227 0.000000 13 H 3.374704 4.228193 0.000000 14 H 3.841548 4.171477 1.767719 0.000000 15 H 2.476490 2.558865 2.322134 2.910354 0.000000 16 H 3.089687 2.483660 2.910464 2.302032 1.767731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973750 4.5843672 2.7156304 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1572497897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000475 0.000001 0.000620 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165004160885E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 0.004729987 -0.001799333 -0.005675374 2 6 0.000889286 -0.000050275 0.000590281 3 6 0.000902581 0.000043954 0.000589848 4 6 0.004749548 0.001797840 -0.005686126 5 6 -0.005222595 -0.000923757 0.004408223 6 6 -0.005222420 0.000929217 0.004403359 7 1 -0.000157231 -0.001036930 -0.000373864 8 1 0.000620640 -0.000132368 -0.001186192 9 1 -0.000730365 -0.000036728 0.001781482 10 1 -0.000728557 0.000034757 0.001782460 11 1 -0.000158936 0.001035512 -0.000374772 12 1 0.000621424 0.000133330 -0.001186755 13 1 -0.000193879 0.000367533 0.000235327 14 1 0.000045523 0.000540157 0.000227785 15 1 -0.000192836 -0.000366005 0.000235896 16 1 0.000047830 -0.000536905 0.000228421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005686126 RMS 0.002179438 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 = 0.000006288 at pt 33 Maximum DWI gradient std dev = 0.014547176 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.91518 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094078 -1.351162 0.406040 2 6 0 -1.235321 -0.671844 -0.301987 3 6 0 -1.237557 0.667835 -0.301989 4 6 0 -0.098494 1.350890 0.405944 5 6 0 1.230762 0.773871 -0.129065 6 6 0 1.233348 -0.769918 -0.128902 7 1 0 -0.169449 -1.165714 1.498703 8 1 0 -0.119007 -2.446717 0.281344 9 1 0 -1.972569 -1.290669 -0.794951 10 1 0 -1.976867 1.284208 -0.794932 11 1 0 -0.173203 1.165294 1.498624 12 1 0 -0.126945 2.446348 0.281153 13 1 0 2.076417 -1.152050 0.471932 14 1 0 1.395143 -1.139393 -1.159139 15 1 0 2.072656 1.158937 0.471542 16 1 0 1.391153 1.143645 -1.159416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505062 0.000000 3 C 2.425942 1.339681 0.000000 4 C 2.702056 2.425901 1.505057 0.000000 5 C 2.560723 2.863837 2.476640 1.544703 0.000000 6 C 1.544690 2.476672 2.863994 2.560799 1.543791 7 H 1.110848 2.149994 2.783028 2.744532 2.893477 8 H 1.102910 2.176375 3.360337 3.799706 3.516034 9 H 2.230419 1.081431 2.149184 3.454293 3.868728 10 H 3.454331 2.149191 1.081429 2.230434 3.315525 11 H 2.744549 2.783050 2.150004 1.110845 2.184880 12 H 3.799705 3.360308 2.176378 1.102910 2.192904 13 H 2.180605 3.434700 3.859192 3.316520 2.187579 14 H 2.170808 2.805825 3.306341 3.298780 2.179140 15 H 3.316568 3.859122 3.434682 2.180606 1.103536 16 H 3.298579 3.305988 2.805654 2.170795 1.106382 6 7 8 9 10 6 C 0.000000 7 H 2.184855 0.000000 8 H 2.192902 1.767901 0.000000 9 H 3.315525 2.920223 2.435272 0.000000 10 H 3.868916 3.811776 4.304627 2.574880 0.000000 11 H 2.893488 2.331012 3.811998 3.811818 2.920230 12 H 3.516093 3.811985 4.893071 4.304605 2.435311 13 H 1.103537 2.469486 2.555850 4.244820 4.895857 14 H 1.106380 3.084277 2.465103 3.390722 4.168566 15 H 2.187568 3.389115 4.223778 4.895755 4.244796 16 H 2.179125 3.851522 4.152959 4.168134 3.390600 11 12 13 14 15 11 H 0.000000 12 H 1.767901 0.000000 13 H 3.388948 4.223704 0.000000 14 H 3.851622 4.153159 1.767679 0.000000 15 H 2.469579 2.555762 2.310990 2.898356 0.000000 16 H 3.084292 2.465136 2.898466 2.283042 1.767684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962758 4.6135315 2.7083149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2162994805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000489 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000305 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) = 0.585059949657E-03 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-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=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439282 -0.003137142 -0.003413459 2 6 -0.000627101 -0.000150732 0.001533909 3 6 -0.000619629 0.000142481 0.001532105 4 6 0.000434723 0.003134732 -0.003414475 5 6 0.000138081 -0.000298819 0.001840875 6 6 0.000129180 0.000308439 0.001842048 7 1 -0.000067230 -0.000932591 -0.000337051 8 1 0.000154405 -0.000054244 -0.000939732 9 1 -0.000260435 0.000239335 0.000833714 10 1 -0.000258553 -0.000240136 0.000833354 11 1 -0.000069550 0.000931560 -0.000337109 12 1 0.000153916 0.000054689 -0.000939412 13 1 -0.000076372 0.000070191 0.000304448 14 1 0.000301682 0.000150067 0.000178077 15 1 -0.000075518 -0.000069829 0.000304594 16 1 0.000303120 -0.000148001 0.000178113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414475 RMS 0.001134800 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 = 0.000000308 at pt 81 Maximum DWI gradient std dev = 0.029655138 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25039 NET REACTION COORDINATE UP TO THIS POINT = 4.16557 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092850 -1.361963 0.393598 2 6 0 -1.238150 -0.671740 -0.295371 3 6 0 -1.240363 0.667705 -0.295381 4 6 0 -0.097286 1.361687 0.393500 5 6 0 1.232589 0.773388 -0.122930 6 6 0 1.235152 -0.769403 -0.122765 7 1 0 -0.171540 -1.204107 1.490337 8 1 0 -0.114621 -2.454683 0.240656 9 1 0 -1.990149 -1.286752 -0.770868 10 1 0 -1.994393 1.280229 -0.770869 11 1 0 -0.175396 1.203651 1.490252 12 1 0 -0.122599 2.454319 0.240483 13 1 0 2.073380 -1.149898 0.486525 14 1 0 1.410899 -1.135421 -1.152397 15 1 0 2.069649 1.156790 0.486142 16 1 0 1.406956 1.139759 -1.152672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504260 0.000000 3 C 2.431262 1.339447 0.000000 4 C 2.723654 2.431242 1.504258 0.000000 5 C 2.565797 2.867522 2.481210 1.543167 0.000000 6 C 1.543161 2.481241 2.867621 2.565826 1.542793 7 H 1.110832 2.147051 2.799081 2.791391 2.912850 8 H 1.103585 2.174519 3.362133 3.819469 3.516761 9 H 2.227415 1.081591 2.146665 3.457298 3.879438 10 H 3.457315 2.146668 1.081589 2.227421 3.330184 11 H 2.791387 2.799104 2.147063 1.110829 2.184011 12 H 3.819468 3.362118 2.174520 1.103585 2.189551 13 H 2.178568 3.436019 3.859527 3.320919 2.185725 14 H 2.168567 2.822580 3.318875 3.301510 2.176040 15 H 3.321007 3.859510 3.436010 2.178571 1.103918 16 H 3.301361 3.318597 2.822425 2.168559 1.106798 6 7 8 9 10 6 C 0.000000 7 H 2.183998 0.000000 8 H 2.189550 1.768865 0.000000 9 H 3.330203 2.902967 2.429989 0.000000 10 H 3.879561 3.822012 4.301895 2.566985 0.000000 11 H 2.912801 2.407760 3.866340 3.822054 2.902979 12 H 3.516791 3.866343 4.909008 4.301881 2.430007 13 H 1.103919 2.459723 2.559347 4.255823 4.902380 14 H 1.106796 3.081051 2.451175 3.425725 4.192487 15 H 2.185721 3.406636 4.227769 4.902339 4.255790 16 H 2.176034 3.869219 4.144463 4.192142 3.425592 11 12 13 14 15 11 H 0.000000 12 H 1.768865 0.000000 13 H 3.406413 4.227675 0.000000 14 H 3.869261 4.144631 1.767811 0.000000 15 H 2.459809 2.559273 2.306691 2.893613 0.000000 16 H 3.081067 2.451222 2.893720 2.275184 1.767813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809055 4.6164907 2.6886453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1090803968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= -0.000104 0.000000 -0.000153 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) = -0.140243547406E-03 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 0.000195021 -0.002405881 -0.002747896 2 6 -0.000772952 -0.000066127 0.001578183 3 6 -0.000769183 0.000060694 0.001576197 4 6 0.000189580 0.002404851 -0.002748327 5 6 0.000517886 0.000005187 0.001321019 6 6 0.000514025 0.000000755 0.001321178 7 1 -0.000012552 -0.000741390 -0.000326792 8 1 0.000065583 0.000062213 -0.000736320 9 1 -0.000217711 0.000128916 0.000456733 10 1 -0.000216829 -0.000129552 0.000456156 11 1 -0.000014786 0.000740797 -0.000326641 12 1 0.000065560 -0.000061842 -0.000736025 13 1 -0.000087554 0.000042547 0.000275513 14 1 0.000315132 0.000065423 0.000180641 15 1 -0.000087088 -0.000042656 0.000275642 16 1 0.000315867 -0.000063935 0.000180737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748327 RMS 0.000916806 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 = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025181309 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42619 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091851 -1.372229 0.380554 2 6 0 -1.241980 -0.671598 -0.287921 3 6 0 -1.244178 0.667543 -0.287941 4 6 0 -0.096313 1.371951 0.380455 5 6 0 1.235351 0.773205 -0.116898 6 6 0 1.237900 -0.769197 -0.116735 7 1 0 -0.172511 -1.242653 1.480874 8 1 0 -0.111343 -2.461181 0.199052 9 1 0 -2.006403 -1.282893 -0.749323 10 1 0 -2.010607 1.276314 -0.749350 11 1 0 -0.176486 1.242171 1.480785 12 1 0 -0.119352 2.460822 0.198893 13 1 0 2.069677 -1.147857 0.503137 14 1 0 1.429535 -1.132808 -1.144622 15 1 0 2.065968 1.154743 0.502764 16 1 0 1.425623 1.137228 -1.144894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503509 0.000000 3 C 2.436270 1.339143 0.000000 4 C 2.744184 2.436262 1.503508 0.000000 5 C 2.571344 2.872955 2.487666 1.542461 0.000000 6 C 1.542459 2.487696 2.873020 2.571348 1.542403 7 H 1.110856 2.144412 2.815319 2.837760 2.932343 8 H 1.104146 2.172116 3.362943 3.837451 3.517764 9 H 2.224885 1.082089 2.144309 3.460208 3.890561 10 H 3.460215 2.144310 1.082088 2.224888 3.345049 11 H 2.837739 2.815335 2.144423 1.110854 2.183072 12 H 3.837453 3.362936 2.172117 1.104145 2.187007 13 H 2.176597 3.437974 3.860455 3.325055 2.184267 14 H 2.167510 2.843175 3.335252 3.305735 2.174122 15 H 3.325163 3.860469 3.437970 2.176602 1.104299 16 H 3.305616 3.335021 2.843029 2.167504 1.107020 6 7 8 9 10 6 C 0.000000 7 H 2.183065 0.000000 8 H 2.187005 1.769639 0.000000 9 H 3.345079 2.887657 2.424671 0.000000 10 H 3.890644 3.833757 4.298318 2.559210 0.000000 11 H 2.932261 2.484827 3.919426 3.833787 2.887675 12 H 3.517780 3.919443 4.922010 4.298311 2.424680 13 H 1.104300 2.447931 2.564008 4.266301 4.908569 14 H 1.107018 3.077637 2.438102 3.461857 4.218374 15 H 2.184266 3.422718 4.231765 4.908563 4.266266 16 H 2.174122 3.887483 4.137270 4.218088 3.461716 11 12 13 14 15 11 H 0.000000 12 H 1.769639 0.000000 13 H 3.422467 4.231664 0.000000 14 H 3.887492 4.137422 1.767801 0.000000 15 H 2.448013 2.563943 2.302603 2.889951 0.000000 16 H 3.077655 2.438159 2.890056 2.270039 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664264 4.6144313 2.6678830 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9853760762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000043 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.717217858409E-03 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 0.000138430 -0.001724631 -0.002146446 2 6 -0.000645368 -0.000061695 0.001279820 3 6 -0.000643795 0.000058500 0.001278244 4 6 0.000133570 0.001724277 -0.002146740 5 6 0.000455553 0.000028936 0.001008060 6 6 0.000453998 -0.000025778 0.001007750 7 1 0.000001039 -0.000566105 -0.000314949 8 1 0.000045006 0.000124423 -0.000554866 9 1 -0.000156274 0.000088007 0.000344646 10 1 -0.000155823 -0.000088428 0.000344228 11 1 -0.000000836 0.000565805 -0.000314799 12 1 0.000045325 -0.000124098 -0.000554712 13 1 -0.000091219 0.000038022 0.000213539 14 1 0.000255485 0.000046842 0.000171218 15 1 -0.000090990 -0.000038284 0.000213673 16 1 0.000255900 -0.000045792 0.000171334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146740 RMS 0.000704932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033039262 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68745 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090853 -1.381825 0.367250 2 6 0 -1.246054 -0.671445 -0.280290 3 6 0 -1.248244 0.667373 -0.280318 4 6 0 -0.095344 1.381546 0.367150 5 6 0 1.238300 0.773015 -0.110838 6 6 0 1.240842 -0.768990 -0.110677 7 1 0 -0.173219 -1.280733 1.470495 8 1 0 -0.108226 -2.466241 0.157414 9 1 0 -2.022320 -1.279367 -0.727414 10 1 0 -2.026496 1.272734 -0.727462 11 1 0 -0.177320 1.280234 1.470402 12 1 0 -0.116257 2.465890 0.157265 13 1 0 2.065520 -1.145818 0.520354 14 1 0 1.448925 -1.130539 -1.136274 15 1 0 2.061824 1.152693 0.519992 16 1 0 1.445036 1.135035 -1.136542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502809 0.000000 3 C 2.440924 1.338820 0.000000 4 C 2.763374 2.440919 1.502809 0.000000 5 C 2.576539 2.878749 2.494551 1.541879 0.000000 6 C 1.541879 2.494581 2.878796 2.576532 1.542008 7 H 1.110924 2.141834 2.831279 2.882908 2.951420 8 H 1.104668 2.169684 3.363151 3.853521 3.518220 9 H 2.222465 1.082625 2.142168 3.462912 3.901805 10 H 3.462917 2.142169 1.082625 2.222467 3.359887 11 H 2.882877 2.831284 2.141845 1.110923 2.182102 12 H 3.853524 3.363148 2.169686 1.104668 2.184612 13 H 2.174646 3.439851 3.861317 3.328720 2.182800 14 H 2.166713 2.864679 3.352591 3.309928 2.172418 15 H 3.328832 3.861345 3.439851 2.174651 1.104668 16 H 3.309823 3.352388 2.864539 2.166709 1.107188 6 7 8 9 10 6 C 0.000000 7 H 2.182098 0.000000 8 H 2.184609 1.770265 0.000000 9 H 3.359922 2.872278 2.419782 0.000000 10 H 3.901866 3.845237 4.294497 2.552104 0.000000 11 H 2.951324 2.560970 3.970490 3.845254 2.872301 12 H 3.518232 3.970516 4.932138 4.294494 2.419788 13 H 1.104669 2.435759 2.569127 4.276119 4.914370 14 H 1.107188 3.073947 2.425376 3.498408 4.245162 15 H 2.182801 3.438085 4.235240 4.914383 4.276085 16 H 2.172420 3.905294 4.129908 4.244912 3.498263 11 12 13 14 15 11 H 0.000000 12 H 1.770265 0.000000 13 H 3.437827 4.235141 0.000000 14 H 3.905286 4.130053 1.767721 0.000000 15 H 2.435839 2.569065 2.298514 2.886521 0.000000 16 H 3.073968 2.425437 2.886624 2.265577 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536754 4.6108711 2.6477149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8648151867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 IRC.chk" B after Tr= 0.000073 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115237094849E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-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 0.000093162 -0.001207716 -0.001580560 2 6 -0.000468187 -0.000069171 0.000958172 3 6 -0.000467748 0.000067275 0.000957246 4 6 0.000089404 0.001207667 -0.001580794 5 6 0.000330356 0.000039853 0.000743442 6 6 0.000329816 -0.000038204 0.000743054 7 1 0.000006174 -0.000417696 -0.000293851 8 1 0.000031167 0.000160935 -0.000394591 9 1 -0.000090726 0.000069736 0.000268405 10 1 -0.000090479 -0.000069954 0.000268161 11 1 0.000004745 0.000417575 -0.000293751 12 1 0.000031667 -0.000160706 -0.000394535 13 1 -0.000084758 0.000030931 0.000149364 14 1 0.000184901 0.000036719 0.000150329 15 1 -0.000084656 -0.000031229 0.000149470 16 1 0.000185162 -0.000036015 0.000150440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580794 RMS 0.000515839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045072817 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94875 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089861 -1.390997 0.353806 2 6 0 -1.250090 -0.671288 -0.272567 3 6 0 -1.252276 0.667201 -0.272602 4 6 0 -0.094382 1.390719 0.353704 5 6 0 1.241206 0.772823 -0.104737 6 6 0 1.243743 -0.768786 -0.104580 7 1 0 -0.173830 -1.318775 1.459295 8 1 0 -0.105211 -2.470103 0.115675 9 1 0 -2.037780 -1.276054 -0.705024 10 1 0 -2.041936 1.269370 -0.705087 11 1 0 -0.178059 1.318267 1.459199 12 1 0 -0.113257 2.469760 0.115530 13 1 0 2.060977 -1.143833 0.537710 14 1 0 1.468401 -1.128392 -1.127530 15 1 0 2.057290 1.150691 0.537360 16 1 0 1.464531 1.132961 -1.127792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502150 0.000000 3 C 2.445357 1.338491 0.000000 4 C 2.781720 2.445353 1.502150 0.000000 5 C 2.581495 2.884472 2.501357 1.541350 0.000000 6 C 1.541351 2.501385 2.884510 2.581485 1.541611 7 H 1.111024 2.139375 2.847212 2.927457 2.970405 8 H 1.105176 2.167306 3.362915 3.868169 3.518237 9 H 2.220072 1.083151 2.140150 3.465455 3.912798 10 H 3.465459 2.140151 1.083150 2.220074 3.374315 11 H 2.927420 2.847208 2.139384 1.111022 2.181219 12 H 3.868173 3.362914 2.167309 1.105175 2.182357 13 H 2.172789 3.441367 3.861877 3.332174 2.181360 14 H 2.165986 2.886191 3.370036 3.313950 2.170793 15 H 3.332285 3.861910 3.441370 2.172795 1.105019 16 H 3.313854 3.369851 2.886057 2.165983 1.107346 6 7 8 9 10 6 C 0.000000 7 H 2.181216 0.000000 8 H 2.182354 1.770757 0.000000 9 H 3.374351 2.856644 2.415393 0.000000 10 H 3.912847 3.856536 4.290480 2.545427 0.000000 11 H 2.970306 2.637046 4.020213 3.856543 2.856670 12 H 3.518249 4.020245 4.939870 4.290480 2.415399 13 H 1.105019 2.423692 2.574777 4.285052 4.919551 14 H 1.107346 3.069989 2.412883 3.534631 4.272024 15 H 2.181361 3.453422 4.238441 4.919574 4.285022 16 H 2.170796 3.922787 4.122181 4.271799 3.534487 11 12 13 14 15 11 H 0.000000 12 H 1.770757 0.000000 13 H 3.453167 4.238346 0.000000 14 H 3.922772 4.122322 1.767599 0.000000 15 H 2.423769 2.574715 2.294527 2.883204 0.000000 16 H 3.070011 2.412944 2.883303 2.261356 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416461 4.6071017 2.6283381 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7487379392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = -0.146125534530E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 0.000051071 -0.000806996 -0.001060568 2 6 -0.000289836 -0.000077883 0.000665544 3 6 -0.000289879 0.000076806 0.000665112 4 6 0.000048478 0.000807021 -0.001060738 5 6 0.000199521 0.000050926 0.000506949 6 6 0.000199401 -0.000050082 0.000506659 7 1 0.000009996 -0.000290098 -0.000272632 8 1 0.000019442 0.000187027 -0.000252716 9 1 -0.000031627 0.000056874 0.000196860 10 1 -0.000031466 -0.000056924 0.000196747 11 1 0.000009000 0.000290080 -0.000272584 12 1 0.000020050 -0.000186898 -0.000252707 13 1 -0.000074929 0.000024190 0.000090484 14 1 0.000117744 0.000028937 0.000126475 15 1 -0.000074882 -0.000024470 0.000090547 16 1 0.000117915 -0.000028507 0.000126568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060738 RMS 0.000350976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066105274 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.21007 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088888 -1.399920 0.340285 2 6 0 -1.253937 -0.671130 -0.264757 3 6 0 -1.256120 0.667030 -0.264796 4 6 0 -0.093438 1.399645 0.340182 5 6 0 1.243939 0.772643 -0.098607 6 6 0 1.246472 -0.768595 -0.098454 7 1 0 -0.174362 -1.357116 1.447300 8 1 0 -0.102310 -2.472897 0.073736 9 1 0 -2.052578 -1.272868 -0.682384 10 1 0 -2.056720 1.266137 -0.682456 11 1 0 -0.178720 1.356603 1.447201 12 1 0 -0.110366 2.472561 0.073591 13 1 0 2.056053 -1.141892 0.555016 14 1 0 1.487665 -1.126298 -1.118474 15 1 0 2.052375 1.148732 0.554678 16 1 0 1.483812 1.130937 -1.118732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501517 0.000000 3 C 2.449661 1.338162 0.000000 4 C 2.799569 2.449657 1.501517 0.000000 5 C 2.586326 2.889891 2.507802 1.540859 0.000000 6 C 1.540860 2.507829 2.889924 2.586316 1.541240 7 H 1.111135 2.137101 2.863327 2.971866 2.989528 8 H 1.105671 2.164991 3.362295 3.881708 3.517899 9 H 2.217673 1.083665 2.138207 3.467881 3.923255 10 H 3.467884 2.138208 1.083664 2.217676 3.388032 11 H 2.971827 2.863318 2.137109 1.111134 2.180480 12 H 3.881714 3.362295 2.164995 1.105670 2.180256 13 H 2.171051 3.442337 3.861967 3.335548 2.179954 14 H 2.165263 2.907300 3.387204 3.317823 2.169218 15 H 3.335656 3.862003 3.442342 2.171055 1.105348 16 H 3.317733 3.387032 2.907171 2.165260 1.107505 6 7 8 9 10 6 C 0.000000 7 H 2.180477 0.000000 8 H 2.180254 1.771112 0.000000 9 H 3.388067 2.840836 2.411500 0.000000 10 H 3.923299 3.867892 4.286247 2.539008 0.000000 11 H 2.989430 2.713722 4.069068 3.867893 2.840864 12 H 3.517912 4.069103 4.945465 4.286249 2.411506 13 H 1.105348 2.411896 2.581034 4.292921 4.923905 14 H 1.107504 3.065747 2.400565 3.570011 4.298432 15 H 2.179955 3.469064 4.241482 4.923932 4.292895 16 H 2.169221 3.940109 4.114046 4.298224 3.569871 11 12 13 14 15 11 H 0.000000 12 H 1.771113 0.000000 13 H 3.468816 4.241394 0.000000 14 H 3.940092 4.114184 1.767449 0.000000 15 H 2.411969 2.580973 2.290627 2.879947 0.000000 16 H 3.065771 2.400623 2.880043 2.257238 1.767450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296218 4.6038684 2.6098112 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6373127594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = -0.165899863396E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-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 0.000014431 -0.000481648 -0.000595885 2 6 -0.000134532 -0.000085901 0.000405118 3 6 -0.000134750 0.000085411 0.000404961 4 6 0.000012886 0.000481641 -0.000595978 5 6 0.000086306 0.000060783 0.000297866 6 6 0.000086386 -0.000060420 0.000297729 7 1 0.000013272 -0.000176888 -0.000252891 8 1 0.000009563 0.000206468 -0.000126551 9 1 0.000016810 0.000045918 0.000130804 10 1 0.000016935 -0.000045830 0.000130760 11 1 0.000012670 0.000176913 -0.000252880 12 1 0.000010241 -0.000206418 -0.000126549 13 1 -0.000063672 0.000018311 0.000038972 14 1 0.000058498 0.000022382 0.000102730 15 1 -0.000063651 -0.000018547 0.000038992 16 1 0.000058607 -0.000022174 0.000102800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595978 RMS 0.000211214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109360788 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47139 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087938 -1.408649 0.326710 2 6 0 -1.257547 -0.670973 -0.256860 3 6 0 -1.259729 0.666862 -0.256901 4 6 0 -0.092517 1.408376 0.326606 5 6 0 1.246458 0.772480 -0.092455 6 6 0 1.248989 -0.768423 -0.092303 7 1 0 -0.174808 -1.395826 1.434482 8 1 0 -0.099532 -2.474641 0.031585 9 1 0 -2.066658 -1.269780 -0.659594 10 1 0 -2.070787 1.263003 -0.659670 11 1 0 -0.179296 1.395309 1.434381 12 1 0 -0.107596 2.474313 0.031441 13 1 0 2.050751 -1.139988 0.572223 14 1 0 1.506626 -1.124239 -1.109132 15 1 0 2.047081 1.146809 0.571892 16 1 0 1.502784 1.128944 -1.109388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500901 0.000000 3 C 2.453862 1.337837 0.000000 4 C 2.817029 2.453858 1.500901 0.000000 5 C 2.591068 2.894931 2.513796 1.540399 0.000000 6 C 1.540401 2.513821 2.894961 2.591057 1.540905 7 H 1.111247 2.135034 2.879672 3.016241 3.008834 8 H 1.106152 2.162733 3.361297 3.894214 3.517224 9 H 2.215268 1.084170 2.136323 3.470207 3.933091 10 H 3.470211 2.136324 1.084169 2.215271 3.400950 11 H 3.016200 2.879660 2.135042 1.111246 2.179889 12 H 3.894222 3.361299 2.162737 1.106151 2.178313 13 H 2.169435 3.442701 3.861532 3.338875 2.178581 14 H 2.164524 2.927878 3.403977 3.321557 2.167686 15 H 3.338980 3.861571 3.442708 2.169439 1.105656 16 H 3.321469 3.403812 2.927753 2.164521 1.107666 6 7 8 9 10 6 C 0.000000 7 H 2.179886 0.000000 8 H 2.178311 1.771335 0.000000 9 H 3.400984 2.824914 2.408112 0.000000 10 H 3.933130 3.879379 4.281783 2.532787 0.000000 11 H 3.008737 2.791138 4.117124 3.879377 2.824942 12 H 3.517239 4.117161 4.948960 4.281785 2.408117 13 H 1.105657 2.400429 2.587916 4.299683 4.927373 14 H 1.107666 3.061201 2.388423 3.604389 4.324214 15 H 2.178582 3.485089 4.244382 4.927403 4.299661 16 H 2.167689 3.957279 4.105492 4.324015 3.604252 11 12 13 14 15 11 H 0.000000 12 H 1.771336 0.000000 13 H 3.484846 4.244299 0.000000 14 H 3.957261 4.105630 1.767280 0.000000 15 H 2.400499 2.587854 2.286799 2.876733 0.000000 16 H 3.061226 2.388479 2.876827 2.253187 1.767281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173943 4.6014062 2.5921408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5306055063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX 1 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) = -0.175980365759E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-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 -0.000016200 -0.000210779 -0.000189154 2 6 -0.000010743 -0.000093041 0.000175036 3 6 -0.000011036 0.000092994 0.000175008 4 6 -0.000016863 0.000210695 -0.000189168 5 6 -0.000001788 0.000068638 0.000115288 6 6 -0.000001589 -0.000068614 0.000115311 7 1 0.000016015 -0.000074967 -0.000233804 8 1 0.000001419 0.000219753 -0.000014825 9 1 0.000055165 0.000036511 0.000072082 10 1 0.000055266 -0.000036312 0.000072071 11 1 0.000015758 0.000075004 -0.000233791 12 1 0.000002140 -0.000219733 -0.000014814 13 1 -0.000052017 0.000013314 -0.000005131 14 1 0.000008203 0.000016730 0.000080502 15 1 -0.000051992 -0.000013493 -0.000005136 16 1 0.000008262 -0.000016700 0.000080527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233804 RMS 0.000105323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228632375 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73273 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73273 2 -0.11452 -5.47139 3 -0.11432 -5.21007 4 -0.11401 -4.94875 5 -0.11358 -4.68745 6 -0.11300 -4.42619 7 -0.11226 -4.16557 8 -0.11120 -3.91518 9 -0.10887 -3.65730 10 -0.10462 -3.39637 11 -0.09860 -3.13516 12 -0.09112 -2.87390 13 -0.08246 -2.61262 14 -0.07293 -2.35134 15 -0.06277 -2.09007 16 -0.05225 -1.82880 17 -0.04162 -1.56754 18 -0.03118 -1.30629 19 -0.02130 -1.04504 20 -0.01252 -0.78379 21 -0.00559 -0.52253 22 -0.00132 -0.26127 23 0.00000 0.00000 24 -0.00098 0.26113 25 -0.00331 0.52228 26 -0.00627 0.78345 27 -0.00945 1.04464 28 -0.01263 1.30587 29 -0.01569 1.56711 30 -0.01857 1.82838 31 -0.02123 2.08967 32 -0.02367 2.35096 33 -0.02589 2.61226 34 -0.02787 2.87356 35 -0.02965 3.13486 36 -0.03122 3.39616 37 -0.03260 3.65745 38 -0.03381 3.91875 39 -0.03487 4.18003 40 -0.03578 4.44132 41 -0.03657 4.70260 42 -0.03724 4.96388 43 -0.03782 5.22517 44 -0.03832 5.48645 45 -0.03874 5.74773 46 -0.03910 6.00902 47 -0.03941 6.27030 48 -0.03967 6.53157 49 -0.03989 6.79284 50 -0.04008 7.05409 51 -0.04024 7.31531 52 -0.04037 7.57650 53 -0.04049 7.83765 54 -0.04060 8.09877 55 -0.04069 8.35986 56 -0.04078 8.62097 57 -0.04086 8.88211 58 -0.04094 9.14330 59 -0.04101 9.40452 60 -0.04109 9.66572 61 -0.04116 9.92686 62 -0.04123 10.18793 63 -0.04129 10.44892 64 -0.04135 10.70991 65 -0.04140 10.97094 66 -0.04144 11.23203 67 -0.04148 11.49316 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087938 -1.408649 0.326710 2 6 0 -1.257547 -0.670973 -0.256860 3 6 0 -1.259729 0.666862 -0.256901 4 6 0 -0.092517 1.408376 0.326606 5 6 0 1.246458 0.772480 -0.092455 6 6 0 1.248989 -0.768423 -0.092303 7 1 0 -0.174808 -1.395826 1.434482 8 1 0 -0.099532 -2.474641 0.031585 9 1 0 -2.066658 -1.269780 -0.659594 10 1 0 -2.070787 1.263003 -0.659670 11 1 0 -0.179296 1.395309 1.434381 12 1 0 -0.107596 2.474313 0.031441 13 1 0 2.050751 -1.139988 0.572223 14 1 0 1.506626 -1.124239 -1.109132 15 1 0 2.047081 1.146809 0.571892 16 1 0 1.502784 1.128944 -1.109388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500901 0.000000 3 C 2.453862 1.337837 0.000000 4 C 2.817029 2.453858 1.500901 0.000000 5 C 2.591068 2.894931 2.513796 1.540399 0.000000 6 C 1.540401 2.513821 2.894961 2.591057 1.540905 7 H 1.111247 2.135034 2.879672 3.016241 3.008834 8 H 1.106152 2.162733 3.361297 3.894214 3.517224 9 H 2.215268 1.084170 2.136323 3.470207 3.933091 10 H 3.470211 2.136324 1.084169 2.215271 3.400950 11 H 3.016200 2.879660 2.135042 1.111246 2.179889 12 H 3.894222 3.361299 2.162737 1.106151 2.178313 13 H 2.169435 3.442701 3.861532 3.338875 2.178581 14 H 2.164524 2.927878 3.403977 3.321557 2.167686 15 H 3.338980 3.861571 3.442708 2.169439 1.105656 16 H 3.321469 3.403812 2.927753 2.164521 1.107666 6 7 8 9 10 6 C 0.000000 7 H 2.179886 0.000000 8 H 2.178311 1.771335 0.000000 9 H 3.400984 2.824914 2.408112 0.000000 10 H 3.933130 3.879379 4.281783 2.532787 0.000000 11 H 3.008737 2.791138 4.117124 3.879377 2.824942 12 H 3.517239 4.117161 4.948960 4.281785 2.408117 13 H 1.105657 2.400429 2.587916 4.299683 4.927373 14 H 1.107666 3.061201 2.388423 3.604389 4.324214 15 H 2.178582 3.485089 4.244382 4.927403 4.299661 16 H 2.167689 3.957279 4.105492 4.324015 3.604252 11 12 13 14 15 11 H 0.000000 12 H 1.771336 0.000000 13 H 3.484846 4.244299 0.000000 14 H 3.957261 4.105630 1.767280 0.000000 15 H 2.400499 2.587854 2.286799 2.876733 0.000000 16 H 3.061226 2.388479 2.876827 2.253187 1.767281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173943 4.6014062 2.5921408 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07508 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62595 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47181 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243538 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865393 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865393 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877755 0.000000 0.000000 0.000000 14 H 0.000000 0.871630 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.871628 Mulliken charges: 1 1 C -0.254887 2 C -0.156308 3 C -0.156309 4 C -0.254887 5 C -0.243537 6 C -0.243538 7 H 0.140912 8 H 0.128597 9 H 0.134607 10 H 0.134607 11 H 0.140912 12 H 0.128597 13 H 0.122245 14 H 0.128370 15 H 0.122245 16 H 0.128372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C -0.021701 3 C -0.021702 4 C 0.014623 5 C 0.007080 6 C 0.007078 APT charges: 1 1 C -0.254887 2 C -0.156308 3 C -0.156309 4 C -0.254887 5 C -0.243537 6 C -0.243538 7 H 0.140912 8 H 0.128597 9 H 0.134607 10 H 0.134607 11 H 0.140912 12 H 0.128597 13 H 0.122245 14 H 0.128370 15 H 0.122245 16 H 0.128372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C -0.021701 3 C -0.021702 4 C 0.014623 5 C 0.007080 6 C 0.007078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4525 Y= 0.0007 Z= 0.2494 Tot= 0.5167 N-N= 1.465306055063D+02 E-N=-2.511303118801D+02 KE=-2.116452551288D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.026 41.015 2.546 0.004 21.042 This type of calculation cannot be archived. WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 5 minutes 31.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 23:18:12 2016.