Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20004. 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 14-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS _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 -1.45646 -0.69103 -0.25402 C -1.45658 0.69071 -0.25399 C 0.3795 1.41034 0.5097 C 1.2601 0.70565 -0.28512 C 1.26035 -0.70545 -0.28509 C 0.37983 -1.41023 0.50973 H -1.98383 -1.24721 0.51082 H -1.29314 1.24305 -1.1715 H 0.26584 2.48075 0.40069 H 1.84632 1.22314 -1.04401 H 1.84663 -1.22269 -1.0441 H 0.06422 -1.04024 1.48026 H 0.064 1.04051 1.48031 H -1.98403 1.24673 0.51092 H -1.29272 -1.24328 -1.17153 H 0.26623 -2.48065 0.40089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456455 -0.691032 -0.254019 2 6 0 -1.456575 0.690712 -0.253991 3 6 0 0.379503 1.410338 0.509695 4 6 0 1.260095 0.705647 -0.285116 5 6 0 1.260348 -0.705448 -0.285086 6 6 0 0.379831 -1.410232 0.509727 7 1 0 -1.983833 -1.247212 0.510818 8 1 0 -1.293135 1.243046 -1.171501 9 1 0 0.265841 2.480747 0.400692 10 1 0 1.846323 1.223142 -1.044013 11 1 0 1.846626 -1.222693 -1.044104 12 1 0 0.064216 -1.040240 1.480255 13 1 0 0.064004 1.040505 1.480309 14 1 0 -1.984033 1.246733 0.510915 15 1 0 -1.292718 -1.243280 -1.171527 16 1 0 0.266227 -2.480652 0.400894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381744 0.000000 3 C 2.893053 2.114772 0.000000 4 C 3.054721 2.716889 1.379767 0.000000 5 C 2.717019 3.054816 2.425720 1.411095 0.000000 6 C 2.114829 2.893029 2.820570 2.425610 1.379768 7 H 1.082792 2.149066 3.556393 3.869139 3.384033 8 H 2.146882 1.083333 2.377420 2.755623 3.332062 9 H 3.668124 2.568959 1.081932 2.147057 3.407517 10 H 3.898268 3.437550 2.144904 1.089674 2.153786 11 H 3.437622 3.898273 3.391105 2.153735 1.089666 12 H 2.332829 2.883853 2.654567 2.755863 2.158529 13 H 2.884079 2.332876 1.085545 2.158585 2.756122 14 H 2.149045 1.082798 2.369192 3.383904 3.869191 15 H 1.083332 2.146869 3.558724 3.331801 2.755574 16 H 2.568907 3.668034 3.894159 3.407475 2.147136 6 7 8 9 10 6 C 0.000000 7 H 2.369279 0.000000 8 H 3.558824 3.083609 0.000000 9 H 3.894175 4.355553 2.536553 0.000000 10 H 3.391071 4.815625 3.142109 2.483277 0.000000 11 H 2.145006 4.134102 3.994271 4.278059 2.445835 12 H 1.085556 2.275335 3.753346 3.688287 3.830239 13 H 2.654786 3.219813 2.985791 1.811245 3.095516 14 H 3.556307 2.493945 1.818757 2.568438 4.134003 15 H 2.377374 1.818774 2.486326 4.332361 3.994130 16 H 1.081919 2.568312 4.332431 4.961399 4.278148 11 12 13 14 15 11 H 0.000000 12 H 3.095588 0.000000 13 H 3.830466 2.080745 0.000000 14 H 4.815610 3.219501 2.275239 0.000000 15 H 3.141996 2.985706 3.753479 3.083617 0.000000 16 H 2.483574 1.811247 3.688438 4.355361 2.536515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3990645 3.8660825 2.4555706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0460562091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860189750 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-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=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280303 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153883 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268431 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 0.862548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 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 0.850794 0.000000 0.000000 0.000000 14 H 0.000000 0.862555 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.865343 Mulliken charges: 1 1 C -0.280352 2 C -0.280303 3 C -0.268464 4 C -0.153883 5 C -0.153909 6 C -0.268431 7 H 0.137452 8 H 0.143854 9 H 0.134657 10 H 0.137499 11 H 0.137507 12 H 0.149206 13 H 0.149206 14 H 0.137445 15 H 0.143859 16 H 0.134657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000958 2 C 0.000996 3 C 0.015400 4 C -0.016385 5 C -0.016402 6 C 0.015432 APT charges: 1 1 C -0.280352 2 C -0.280303 3 C -0.268464 4 C -0.153883 5 C -0.153909 6 C -0.268431 7 H 0.137452 8 H 0.143854 9 H 0.134657 10 H 0.137499 11 H 0.137507 12 H 0.149206 13 H 0.149206 14 H 0.137445 15 H 0.143859 16 H 0.134657 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000958 2 C 0.000996 3 C 0.015400 4 C -0.016385 5 C -0.016402 6 C 0.015432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= 0.0002 Z= 0.1479 Tot= 0.5516 N-N= 1.440460562091D+02 E-N=-2.461421385210D+02 KE=-2.102704296186D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.472 -0.001 60.152 -7.645 -0.001 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002225 0.000010171 -0.000006635 2 6 -0.000018797 -0.000005796 -0.000001023 3 6 0.000016271 0.000001192 -0.000010841 4 6 0.000017637 0.000033842 0.000023889 5 6 -0.000022042 -0.000017013 0.000008797 6 6 0.000017818 0.000000004 -0.000003754 7 1 0.000000119 0.000000644 0.000000858 8 1 0.000007786 -0.000002090 0.000003129 9 1 -0.000006936 -0.000001566 0.000004310 10 1 -0.000004073 -0.000013247 -0.000013272 11 1 -0.000000973 0.000001299 -0.000001801 12 1 -0.000000816 0.000000661 -0.000001628 13 1 -0.000002699 -0.000007992 -0.000004013 14 1 -0.000002561 -0.000000060 -0.000000231 15 1 -0.000000633 0.000000393 0.000001658 16 1 0.000002124 -0.000000443 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033842 RMS 0.000009959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466863 -0.698329 -0.243269 2 6 0 -1.466984 0.698016 -0.243240 3 6 0 0.335637 1.405474 0.509425 4 6 0 1.235145 0.699805 -0.283106 5 6 0 1.235395 -0.699604 -0.283076 6 6 0 0.335965 -1.405371 0.509457 7 1 0 -2.020660 -1.244541 0.510719 8 1 0 -1.329749 1.240384 -1.171491 9 1 0 0.234055 2.477557 0.401496 10 1 0 1.824980 1.225795 -1.033068 11 1 0 1.825282 -1.225342 -1.033163 12 1 0 0.050953 -1.044135 1.493508 13 1 0 0.050743 1.044404 1.493559 14 1 0 -2.020860 1.244062 0.510819 15 1 0 -1.329327 -1.240618 -1.171519 16 1 0 0.234443 -2.477464 0.401699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396345 0.000000 3 C 2.870808 2.077605 0.000000 4 C 3.042566 2.702423 1.391111 0.000000 5 C 2.702552 3.042660 2.422597 1.399409 0.000000 6 C 2.077665 2.870786 2.810845 2.422487 1.391111 7 H 1.083299 2.156047 3.546084 3.874391 3.395433 8 H 2.153835 1.083811 2.371969 2.767694 3.336585 9 H 3.659931 2.544796 1.082280 2.152037 3.400834 10 H 3.893875 3.426282 2.151677 1.089502 2.148781 11 H 3.426353 3.893880 3.394085 2.148730 1.089494 12 H 2.332325 2.890591 2.655193 2.756808 2.162835 13 H 2.890816 2.332371 1.086304 2.162891 2.757063 14 H 2.156025 1.083305 2.362018 3.395305 3.874442 15 H 1.083809 2.153823 3.549575 3.336321 2.767640 16 H 2.544748 3.659846 3.885749 3.400794 2.152117 6 7 8 9 10 6 C 0.000000 7 H 2.362107 0.000000 8 H 3.549677 3.079292 0.000000 9 H 3.885765 4.353123 2.539757 0.000000 10 H 3.394051 4.824395 3.157798 2.481114 0.000000 11 H 2.151779 4.144298 4.006640 4.278050 2.451137 12 H 1.086314 2.301656 3.771947 3.691657 3.831884 13 H 2.655410 3.239747 3.007766 1.811114 3.092679 14 H 3.546001 2.488603 1.818739 2.572567 4.144201 15 H 2.371924 1.818758 2.481002 4.329361 4.006497 16 H 1.082267 2.572445 4.329436 4.955021 4.278141 11 12 13 14 15 11 H 0.000000 12 H 3.092756 0.000000 13 H 3.832109 2.088539 0.000000 14 H 4.824380 3.239434 2.301561 0.000000 15 H 3.157679 3.007681 3.772077 3.079304 0.000000 16 H 2.481412 1.811117 3.691810 4.352936 2.539720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4148717 3.9045454 2.4735902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1635597891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.050545 0.000002 0.008204 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) = 0.111554423895 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-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 0.013996360 -0.008144914 0.005651180 2 6 0.013978427 0.008153505 0.005657196 3 6 -0.015795637 -0.003669804 -0.003226252 4 6 0.002154770 -0.005660932 -0.002586231 5 6 0.002112949 0.005677973 -0.002601200 6 6 -0.015793863 0.003666824 -0.003218473 7 1 -0.000798450 0.000324200 -0.000481958 8 1 -0.000849854 -0.000322955 -0.000219514 9 1 -0.000264083 -0.000206038 -0.000169282 10 1 0.000437626 0.000167984 0.000555001 11 1 0.000440680 -0.000179853 0.000566236 12 1 0.001148394 -0.000422888 0.000476467 13 1 0.001146636 0.000415756 0.000473814 14 1 -0.000801047 -0.000323732 -0.000482826 15 1 -0.000858026 0.000321051 -0.000221222 16 1 -0.000254883 0.000203824 -0.000172936 ------------------------------------------------------------------- Cartesian Forces: Max 0.015795637 RMS 0.005062189 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 = 0.000020157 at pt 45 Maximum DWI gradient std dev = 0.028388930 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451421 -0.706991 -0.236998 2 6 0 -1.451560 0.706685 -0.236966 3 6 0 0.318350 1.401451 0.505615 4 6 0 1.237448 0.693655 -0.285893 5 6 0 1.237656 -0.693436 -0.285872 6 6 0 0.318677 -1.401356 0.505657 7 1 0 -2.032543 -1.241203 0.505318 8 1 0 -1.341080 1.237058 -1.175925 9 1 0 0.231071 2.475295 0.399383 10 1 0 1.831323 1.228476 -1.025850 11 1 0 1.831650 -1.228112 -1.025834 12 1 0 0.065725 -1.049197 1.502095 13 1 0 0.065508 1.049383 1.502110 14 1 0 -2.032777 1.240730 0.505402 15 1 0 -1.340736 -1.237304 -1.175966 16 1 0 0.231556 -2.475220 0.399545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413677 0.000000 3 C 2.851157 2.041251 0.000000 4 C 3.032197 2.689484 1.404352 0.000000 5 C 2.689556 3.032262 2.420771 1.387091 0.000000 6 C 2.041305 2.851152 2.802808 2.420695 1.404348 7 H 1.083567 2.163977 3.536993 3.881048 3.408846 8 H 2.161732 1.084040 2.368187 2.781411 3.341988 9 H 3.655504 2.522730 1.082610 2.157925 3.394650 10 H 3.891623 3.416419 2.159721 1.089154 2.143304 11 H 3.416488 3.891686 3.398532 2.143310 1.089151 12 H 2.333085 2.899933 2.657531 2.758146 2.167214 13 H 2.900073 2.333093 1.086684 2.167243 2.758302 14 H 2.163966 1.083572 2.356614 3.408784 3.881088 15 H 1.084040 2.161734 3.541653 3.341835 2.781396 16 H 2.522743 3.655481 3.879093 3.394615 2.157959 6 7 8 9 10 6 C 0.000000 7 H 2.356668 0.000000 8 H 3.541714 3.073512 0.000000 9 H 3.879097 4.352876 2.546858 0.000000 10 H 3.398475 4.834589 3.175962 2.479244 0.000000 11 H 2.159761 4.156511 4.020673 4.278822 2.456588 12 H 1.086687 2.330914 3.791814 3.696669 3.833489 13 H 2.657657 3.262239 3.030772 1.810149 3.088811 14 H 3.536941 2.481933 1.818053 2.580776 4.156459 15 H 2.368210 1.818056 2.474362 4.328475 4.020517 16 H 1.082604 2.580722 4.328544 4.950515 4.278828 11 12 13 14 15 11 H 0.000000 12 H 3.088839 0.000000 13 H 3.833633 2.098581 0.000000 14 H 4.834631 3.262035 2.330846 0.000000 15 H 3.175950 3.030763 3.791906 3.073527 0.000000 16 H 2.479372 1.810154 3.696762 4.352779 2.546914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4258960 3.9383145 2.4886427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2401643903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000206 -0.000004 0.000163 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) = 0.107301847388 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-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=2.58D-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 0.029478272 -0.016249548 0.012076696 2 6 0.029467820 0.016258238 0.012077866 3 6 -0.032888286 -0.007859597 -0.007426686 4 6 0.004045443 -0.010438486 -0.005159713 5 6 0.004023227 0.010447819 -0.005160993 6 6 -0.032890823 0.007846984 -0.007421470 7 1 -0.001758965 0.000645725 -0.000959779 8 1 -0.001756855 -0.000636790 -0.000541394 9 1 -0.000494009 -0.000407093 -0.000358270 10 1 0.001040738 0.000450433 0.001248728 11 1 0.001040699 -0.000451835 0.001252594 12 1 0.002351273 -0.000869812 0.001117778 13 1 0.002351263 0.000866665 0.001116379 14 1 -0.001760142 -0.000645882 -0.000960643 15 1 -0.001758976 0.000636603 -0.000541187 16 1 -0.000490678 0.000406577 -0.000359905 ------------------------------------------------------------------- Cartesian Forces: Max 0.032890823 RMS 0.010504623 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 = 0.000013454 at pt 17 Maximum DWI gradient std dev = 0.010500426 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435818 -0.715510 -0.230567 2 6 0 -1.435960 0.715209 -0.230535 3 6 0 0.300973 1.397352 0.501585 4 6 0 1.239555 0.688300 -0.288619 5 6 0 1.239754 -0.688078 -0.288598 6 6 0 0.301298 -1.397264 0.501629 7 1 0 -2.043943 -1.237326 0.499664 8 1 0 -1.351944 1.233206 -1.179728 9 1 0 0.228023 2.472949 0.397159 10 1 0 1.838252 1.231530 -1.017843 11 1 0 1.838580 -1.231173 -1.017810 12 1 0 0.080222 -1.054515 1.509628 13 1 0 0.080005 1.054686 1.509635 14 1 0 -2.044183 1.236852 0.499744 15 1 0 -1.351609 -1.233455 -1.179769 16 1 0 0.228523 -2.472877 0.397312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430720 0.000000 3 C 2.831374 2.004559 0.000000 4 C 3.021866 2.676281 1.417079 0.000000 5 C 2.676341 3.021925 2.419652 1.376378 0.000000 6 C 2.004612 2.831373 2.794616 2.419586 1.417075 7 H 1.084133 2.171457 3.527061 3.887259 3.421358 8 H 2.169202 1.084595 2.363449 2.794076 3.346990 9 H 3.650846 2.500498 1.083113 2.162974 3.389093 10 H 3.889769 3.406892 2.167807 1.088717 2.138900 11 H 3.406955 3.889836 3.403225 2.138908 1.088713 12 H 2.332719 2.908419 2.660175 2.759556 2.170808 13 H 2.908542 2.332721 1.087387 2.170832 2.759689 14 H 2.171446 1.084137 2.350642 3.421309 3.887296 15 H 1.084593 2.169205 3.532581 3.346852 2.794062 16 H 2.500520 3.650834 3.872312 3.389061 2.163000 6 7 8 9 10 6 C 0.000000 7 H 2.350689 0.000000 8 H 3.532640 3.066390 0.000000 9 H 3.872316 4.351836 2.553396 0.000000 10 H 3.403172 4.844534 3.194301 2.477133 0.000000 11 H 2.167837 4.168543 4.034703 4.279784 2.462702 12 H 1.087389 2.359136 3.810171 3.701679 3.834681 13 H 2.660283 3.283979 3.052052 1.808585 3.083967 14 H 3.527017 2.474178 1.816544 2.588702 4.168501 15 H 2.363480 1.816546 2.466661 4.326589 4.034549 16 H 1.083108 2.588660 4.326660 4.945826 4.279781 11 12 13 14 15 11 H 0.000000 12 H 3.083988 0.000000 13 H 3.834803 2.109201 0.000000 14 H 4.844581 3.283797 2.359076 0.000000 15 H 3.194299 3.052052 3.810250 3.066405 0.000000 16 H 2.477234 1.808589 3.701760 4.351755 2.553462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371457 3.9731614 2.5035378 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3266045871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000157 -0.000001 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100383843930 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-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 0.041951406 -0.021930807 0.017445050 2 6 0.041941255 0.021942240 0.017444574 3 6 -0.046259040 -0.011428746 -0.011347432 4 6 0.004987673 -0.012402519 -0.006879652 5 6 0.004968478 0.012411101 -0.006878974 6 6 -0.046262444 0.011413093 -0.011343321 7 1 -0.002370653 0.000977422 -0.001337319 8 1 -0.002314243 -0.000964469 -0.000664936 9 1 -0.000734786 -0.000572966 -0.000530933 10 1 0.001584912 0.000713458 0.001894125 11 1 0.001584841 -0.000714019 0.001896299 12 1 0.003170926 -0.001234395 0.001419653 13 1 0.003171036 0.001232177 0.001418157 14 1 -0.002371497 -0.000977612 -0.001337897 15 1 -0.002315390 0.000963888 -0.000665088 16 1 -0.000732473 0.000572155 -0.000532307 ------------------------------------------------------------------- Cartesian Forces: Max 0.046262444 RMS 0.014729112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006505859 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419861 -0.723579 -0.223886 2 6 0 -1.420007 0.723282 -0.223854 3 6 0 0.283503 1.392977 0.497104 4 6 0 1.241304 0.683953 -0.291145 5 6 0 1.241497 -0.683727 -0.291123 6 6 0 0.283827 -1.392894 0.497149 7 1 0 -2.054385 -1.232913 0.493935 8 1 0 -1.361858 1.228830 -1.182676 9 1 0 0.224495 2.470383 0.394660 10 1 0 1.845636 1.234923 -1.009070 11 1 0 1.845964 -1.234567 -1.009030 12 1 0 0.093981 -1.059936 1.515899 13 1 0 0.093765 1.060099 1.515899 14 1 0 -2.054628 1.232437 0.494012 15 1 0 -1.361527 -1.229082 -1.182718 16 1 0 0.225003 -2.470315 0.394808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446861 0.000000 3 C 2.810887 1.967287 0.000000 4 C 3.011224 2.662452 1.428787 0.000000 5 C 2.662505 3.011279 2.419040 1.367680 0.000000 6 C 1.967340 2.810889 2.785871 2.418980 1.428783 7 H 1.085038 2.178153 3.515825 3.892594 3.432310 8 H 2.175901 1.085496 2.357078 2.805026 3.351149 9 H 3.645257 2.477763 1.083873 2.166924 3.384229 10 H 3.887893 3.397465 2.175730 1.088211 2.135803 11 H 3.397524 3.887961 3.407890 2.135812 1.088208 12 H 2.330601 2.915264 2.662826 2.760961 2.173396 13 H 2.915377 2.330599 1.088463 2.173417 2.761077 14 H 2.178143 1.085041 2.343638 3.432269 3.892629 15 H 1.085493 2.175905 3.521806 3.351019 2.805011 16 H 2.477790 3.645252 3.865089 3.384199 2.166946 6 7 8 9 10 6 C 0.000000 7 H 2.343681 0.000000 8 H 3.521864 3.057907 0.000000 9 H 3.865092 4.349431 2.558507 0.000000 10 H 3.407839 4.853803 3.212194 2.474857 0.000000 11 H 2.175756 4.179907 4.048283 4.280907 2.469490 12 H 1.088464 2.385332 3.826254 3.706394 3.835380 13 H 2.662922 3.304067 3.070768 1.806424 3.078163 14 H 3.515785 2.465350 1.814174 2.595531 4.179871 15 H 2.357112 1.814175 2.457912 4.323150 4.048131 16 H 1.083868 2.595496 4.323223 4.940698 4.280901 11 12 13 14 15 11 H 0.000000 12 H 3.078182 0.000000 13 H 3.835487 2.120035 0.000000 14 H 4.853850 3.303898 2.385276 0.000000 15 H 3.212194 3.070773 3.826324 3.057923 0.000000 16 H 2.474944 1.806428 3.706466 4.349360 2.558579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498178 4.0104292 2.5188968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4342555120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916108051231E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050507860 -0.024462945 0.021333454 2 6 0.050497606 0.024476013 0.021332185 3 6 -0.054800429 -0.014250165 -0.014764783 4 6 0.004812936 -0.011840165 -0.007526486 5 6 0.004796140 0.011847970 -0.007525147 6 6 -0.054804707 0.014232787 -0.014761544 7 1 -0.002528667 0.001270222 -0.001560370 8 1 -0.002449279 -0.001252888 -0.000577052 9 1 -0.001005475 -0.000721266 -0.000700115 10 1 0.001975466 0.000926284 0.002425531 11 1 0.001975224 -0.000926341 0.002427093 12 1 0.003503133 -0.001457122 0.001368992 13 1 0.003503165 0.001455356 0.001367572 14 1 -0.002529217 -0.001270427 -0.001560832 15 1 -0.002450019 0.001252233 -0.000577140 16 1 -0.001003737 0.000720452 -0.000701356 ------------------------------------------------------------------- Cartesian Forces: Max 0.054804707 RMS 0.017435292 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 = 0.000018829 at pt 45 Maximum DWI gradient std dev = 0.004531854 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04510 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403572 -0.731121 -0.216957 2 6 0 -1.403722 0.730828 -0.216926 3 6 0 0.265991 1.388317 0.492149 4 6 0 1.242665 0.680534 -0.293448 5 6 0 1.242853 -0.680306 -0.293425 6 6 0 0.266314 -1.388239 0.492195 7 1 0 -2.063555 -1.228014 0.488278 8 1 0 -1.370542 1.223979 -1.184675 9 1 0 0.220336 2.467578 0.391823 10 1 0 1.853340 1.238618 -0.999549 11 1 0 1.853667 -1.238262 -0.999504 12 1 0 0.106697 -1.065344 1.520788 13 1 0 0.106481 1.065502 1.520783 14 1 0 -2.063800 1.227538 0.488354 15 1 0 -1.370213 -1.224232 -1.184717 16 1 0 0.220850 -2.467513 0.391967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461948 0.000000 3 C 2.789675 1.929513 0.000000 4 C 3.000198 2.647970 1.439448 0.000000 5 C 2.648017 3.000251 2.418798 1.360839 0.000000 6 C 1.929565 2.789680 2.776556 2.418742 1.439443 7 H 1.086203 2.183977 3.503140 3.896760 3.441421 8 H 2.181738 1.086663 2.348827 2.813977 3.354170 9 H 3.638594 2.454474 1.084875 2.169857 3.379982 10 H 3.885846 3.388038 2.183403 1.087641 2.133911 11 H 3.388093 3.885913 3.412427 2.133920 1.087638 12 H 2.326451 2.920145 2.665319 2.762238 2.174965 13 H 2.920249 2.326446 1.089836 2.174982 2.762343 14 H 2.183966 1.086206 2.335335 3.441386 3.896793 15 H 1.086661 2.181743 3.509196 3.354046 2.813960 16 H 2.454504 3.638594 3.857395 3.379955 2.169876 6 7 8 9 10 6 C 0.000000 7 H 2.335375 0.000000 8 H 3.509255 3.048164 0.000000 9 H 3.857397 4.345442 2.561792 0.000000 10 H 3.412379 4.862096 3.229226 2.472441 0.000000 11 H 2.183426 4.190254 4.061088 4.282150 2.476880 12 H 1.089836 2.408845 3.839631 3.710662 3.835506 13 H 2.665405 3.321948 3.086457 1.803700 3.071411 14 H 3.503104 2.455552 1.810979 2.600826 4.190223 15 H 2.348862 1.810981 2.448211 4.317961 4.060938 16 H 1.084871 2.600796 4.318036 4.935091 4.282143 11 12 13 14 15 11 H 0.000000 12 H 3.071429 0.000000 13 H 3.835601 2.130846 0.000000 14 H 4.862143 3.321789 2.408793 0.000000 15 H 3.229226 3.086465 3.839693 3.048181 0.000000 16 H 2.472517 1.803704 3.710728 4.345379 2.561866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642778 4.0504283 2.5348779 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5668562695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817340590713E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-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=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055839755 -0.024714067 0.023957391 2 6 0.055829477 0.024727924 0.023955421 3 6 -0.059514722 -0.016344817 -0.017606525 4 6 0.003925527 -0.010025399 -0.007431951 5 6 0.003910901 0.010032450 -0.007430257 6 6 -0.059519938 0.016326765 -0.017604112 7 1 -0.002358431 0.001498016 -0.001639585 8 1 -0.002275929 -0.001478105 -0.000365641 9 1 -0.001285435 -0.000845618 -0.000862390 10 1 0.002219837 0.001084623 0.002843037 11 1 0.002219487 -0.001084366 0.002844221 12 1 0.003464430 -0.001556277 0.001105444 13 1 0.003464369 0.001554772 0.001104120 14 1 -0.002358757 -0.001498174 -0.001639970 15 1 -0.002276445 0.001477453 -0.000365657 16 1 -0.001284127 0.000844820 -0.000863547 ------------------------------------------------------------------- Cartesian Forces: Max 0.059519938 RMS 0.018977781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014008 at pt 45 Maximum DWI gradient std dev = 0.003305164 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30636 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387000 -0.738104 -0.209797 2 6 0 -1.387152 0.737816 -0.209766 3 6 0 0.248492 1.383400 0.486729 4 6 0 1.243635 0.677905 -0.295528 5 6 0 1.243819 -0.677675 -0.295505 6 6 0 0.248813 -1.383328 0.486775 7 1 0 -2.071257 -1.222703 0.482839 8 1 0 -1.377808 1.218715 -1.185709 9 1 0 0.215463 2.464541 0.388601 10 1 0 1.861259 1.242572 -0.989284 11 1 0 1.861584 -1.242215 -0.989236 12 1 0 0.118155 -1.070650 1.524272 13 1 0 0.117939 1.070803 1.524263 14 1 0 -2.071502 1.222227 0.482914 15 1 0 -1.377481 -1.218971 -1.185752 16 1 0 0.215981 -2.464478 0.388741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475920 0.000000 3 C 2.767808 1.891353 0.000000 4 C 2.988757 2.632866 1.449124 0.000000 5 C 2.632908 2.988808 2.418800 1.355579 0.000000 6 C 1.891404 2.767815 2.766728 2.418749 1.449119 7 H 1.087561 2.188912 3.488986 3.899573 3.448566 8 H 2.186694 1.088033 2.338594 2.820791 3.355843 9 H 3.630827 2.430638 1.086087 2.171920 3.376246 10 H 3.883537 3.378550 2.190768 1.087017 2.133052 11 H 3.378601 3.883604 3.416781 2.133061 1.087015 12 H 2.320145 2.922907 2.667555 2.763299 2.175578 13 H 2.923004 2.320137 1.091439 2.175592 2.763393 14 H 2.188902 1.087564 2.325589 3.448535 3.899605 15 H 1.088031 2.186699 3.494755 3.355723 2.820772 16 H 2.430671 3.630831 3.849263 3.376221 2.171937 6 7 8 9 10 6 C 0.000000 7 H 2.325627 0.000000 8 H 3.494814 3.037342 0.000000 9 H 3.849265 4.339786 2.563016 0.000000 10 H 3.416736 4.869231 3.245105 2.469902 0.000000 11 H 2.190787 4.199360 4.072890 4.283478 2.484787 12 H 1.091439 2.429244 3.850078 3.714404 3.835020 13 H 2.667634 3.337261 3.098885 1.800484 3.063754 14 H 3.488953 2.444930 1.807078 2.604314 4.199332 15 H 2.338630 1.807079 2.437686 4.310953 4.072742 16 H 1.086083 2.604288 4.311029 4.929019 4.283470 11 12 13 14 15 11 H 0.000000 12 H 3.063772 0.000000 13 H 3.835105 2.141454 0.000000 14 H 4.869278 3.337111 2.429195 0.000000 15 H 3.245103 3.098896 3.850133 3.037360 0.000000 16 H 2.469971 1.800488 3.714464 4.339728 2.563091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807069 4.0932570 2.5515478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7261380823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712899836880E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-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=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058691948 -0.023608162 0.025570780 2 6 0.058681694 0.023622170 0.025568158 3 6 -0.061470039 -0.017726748 -0.019819409 4 6 0.002720182 -0.007925349 -0.006937400 5 6 0.002707450 0.007931679 -0.006935508 6 6 -0.061476223 0.017708783 -0.019817798 7 1 -0.001996543 0.001655268 -0.001605357 8 1 -0.001919543 -0.001636822 -0.000108499 9 1 -0.001548929 -0.000937488 -0.001011441 10 1 0.002348202 0.001192198 0.003163864 11 1 0.002347792 -0.001191747 0.003164783 12 1 0.003189368 -0.001566669 0.000747856 13 1 0.003189227 0.001565313 0.000746650 14 1 -0.001996704 -0.001655351 -0.001605692 15 1 -0.001919918 0.001636209 -0.000108452 16 1 -0.001547965 0.000936715 -0.001012535 ------------------------------------------------------------------- Cartesian Forces: Max 0.061476223 RMS 0.019695292 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 = 0.000010191 at pt 45 Maximum DWI gradient std dev = 0.002476526 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56763 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370201 -0.744532 -0.202428 2 6 0 -1.370357 0.744247 -0.202398 3 6 0 0.231053 1.378274 0.480869 4 6 0 1.244228 0.675910 -0.297398 5 6 0 1.244409 -0.675679 -0.297375 6 6 0 0.231373 -1.378206 0.480916 7 1 0 -2.077408 -1.217057 0.477743 8 1 0 -1.383570 1.213102 -1.185829 9 1 0 0.209848 2.461302 0.384962 10 1 0 1.869316 1.246745 -0.978263 11 1 0 1.869640 -1.246385 -0.978212 12 1 0 0.128237 -1.075803 1.526407 13 1 0 0.128020 1.075952 1.526394 14 1 0 -2.077653 1.216581 0.477817 15 1 0 -1.383244 -1.213360 -1.185871 16 1 0 0.210368 -2.461242 0.385098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488778 0.000000 3 C 2.745399 1.852933 0.000000 4 C 2.976897 2.617203 1.457922 0.000000 5 C 2.617239 2.976946 2.418940 1.351589 0.000000 6 C 1.852982 2.745407 2.756480 2.418893 1.457918 7 H 1.089061 2.192995 3.473434 3.900953 3.453746 8 H 2.190796 1.089558 2.326408 2.825457 3.356056 9 H 3.622009 2.406308 1.087473 2.173289 3.372914 10 H 3.880924 3.368969 2.197788 1.086353 2.133033 11 H 3.369016 3.880989 3.420923 2.133041 1.086351 12 H 2.311694 2.923548 2.669497 2.764091 2.175343 13 H 2.923637 2.311684 1.093223 2.175355 2.764175 14 H 2.192985 1.089064 2.314364 3.453720 3.900983 15 H 1.089555 2.190801 3.478583 3.355940 2.825435 16 H 2.406342 3.622016 3.840766 3.372891 2.173304 6 7 8 9 10 6 C 0.000000 7 H 2.314400 0.000000 8 H 3.478643 3.025650 0.000000 9 H 3.840767 4.332490 2.562102 0.000000 10 H 3.420881 4.875131 3.259675 2.467259 0.000000 11 H 2.197805 4.207119 4.083571 4.284868 2.493130 12 H 1.093223 2.446327 3.857573 3.717616 3.833921 13 H 2.669569 3.349847 3.108033 1.796874 3.055256 14 H 3.473403 2.433638 1.802632 2.605881 4.207095 15 H 2.326443 1.802634 2.426462 4.302162 4.083425 16 H 1.087469 2.605858 4.302238 4.922544 4.284860 11 12 13 14 15 11 H 0.000000 12 H 3.055273 0.000000 13 H 3.833997 2.151755 0.000000 14 H 4.875176 3.349704 2.446280 0.000000 15 H 3.259672 3.108045 3.857622 3.025669 0.000000 16 H 2.467321 1.796879 3.717671 4.332438 2.562177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991426 4.1388718 2.5689062 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9122745334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000027 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) = 0.606583435735E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059555997 -0.021739242 0.026339004 2 6 0.059545770 0.021752875 0.026335768 3 6 -0.061358023 -0.018412819 -0.021371025 4 6 0.001442834 -0.006011475 -0.006255959 5 6 0.001431731 0.006017127 -0.006253985 6 6 -0.061365175 0.018395522 -0.021370191 7 1 -0.001544430 0.001745296 -0.001487850 8 1 -0.001475914 -0.001734201 0.000143697 9 1 -0.001774938 -0.000991726 -0.001142712 10 1 0.002387863 0.001254345 0.003403028 11 1 0.002387417 -0.001253775 0.003403752 12 1 0.002780997 -0.001519338 0.000372823 13 1 0.002780802 0.001518072 0.000371746 14 1 -0.001544478 -0.001745291 -0.001488143 15 1 -0.001476193 0.001733646 0.000143806 16 1 -0.001774260 0.000990982 -0.001143759 ------------------------------------------------------------------- Cartesian Forces: Max 0.061365175 RMS 0.019788682 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= -0.0038936366 Current lowest Hessian eigenvalue = 0.0003072812 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001967645 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 = 1.82890 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353235 -0.750422 -0.194874 2 6 0 -1.353393 0.750141 -0.194845 3 6 0 0.213717 1.372994 0.474603 4 6 0 1.244466 0.674403 -0.299078 5 6 0 1.244644 -0.674170 -0.299054 6 6 0 0.214034 -1.372931 0.474650 7 1 0 -2.082012 -1.211142 0.473086 8 1 0 -1.387826 1.207185 -1.185121 9 1 0 0.203493 2.457908 0.380874 10 1 0 1.877473 1.251105 -0.966445 11 1 0 1.877795 -1.250743 -0.966392 12 1 0 0.136912 -1.080792 1.527293 13 1 0 0.136694 1.080937 1.527277 14 1 0 -2.082258 1.210666 0.473159 15 1 0 -1.387500 -1.207444 -1.185162 16 1 0 0.204015 -2.457850 0.381006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500563 0.000000 3 C 2.722578 1.814370 0.000000 4 C 2.964631 2.601052 1.465966 0.000000 5 C 2.601084 2.964678 2.419140 1.348573 0.000000 6 C 1.814417 2.722588 2.745925 2.419096 1.465961 7 H 1.090665 2.196281 3.456607 3.900894 3.457048 8 H 2.194085 1.091202 2.312383 2.828054 3.354774 9 H 3.612238 2.381557 1.089003 2.174132 3.369898 10 H 3.878003 3.359290 2.204442 1.085662 2.133675 11 H 3.359333 3.878066 3.424853 2.133683 1.085659 12 H 2.301204 2.922171 2.671164 2.764601 2.174387 13 H 2.922253 2.301193 1.095149 2.174397 2.764677 14 H 2.196271 1.090668 2.301707 3.457025 3.900922 15 H 1.091199 2.194090 3.460835 3.354660 2.828030 16 H 2.381591 3.612247 3.831999 3.369876 2.174145 6 7 8 9 10 6 C 0.000000 7 H 2.301740 0.000000 8 H 3.460895 3.013279 0.000000 9 H 3.832001 4.323652 2.559090 0.000000 10 H 3.424814 4.879799 3.272908 2.464519 0.000000 11 H 2.204457 4.213519 4.093108 4.286316 2.501848 12 H 1.095149 2.460075 3.862234 3.720364 3.832235 13 H 2.671230 3.359703 3.114033 1.792973 3.045968 14 H 3.456578 2.421808 1.797815 2.605530 4.213498 15 H 2.312418 1.797817 2.414629 4.291682 4.092964 16 H 1.088999 2.605509 4.291759 4.915758 4.286308 11 12 13 14 15 11 H 0.000000 12 H 3.045985 0.000000 13 H 3.832303 2.161729 0.000000 14 H 4.879843 3.359568 2.460029 0.000000 15 H 3.272903 3.114047 3.862277 3.013299 0.000000 16 H 2.464575 1.792977 3.720414 4.323603 2.559164 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195222 4.1871504 2.5869075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1244479237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.501343101829E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058699223 -0.019430472 0.026346104 2 6 0.058689025 0.019443286 0.026342307 3 6 -0.059552511 -0.018415243 -0.022234867 4 6 0.000228502 -0.004440169 -0.005500160 5 6 0.000218781 0.004445189 -0.005498186 6 6 -0.059560584 0.018399090 -0.022234779 7 1 -0.001071411 0.001774334 -0.001312556 8 1 -0.001012845 -0.001777726 0.000360929 9 1 -0.001947915 -0.001005199 -0.001253222 10 1 0.002359388 0.001276083 0.003569297 11 1 0.002358920 -0.001275447 0.003569872 12 1 0.002311781 -0.001438525 0.000026073 13 1 0.002311558 0.001437319 0.000025136 14 1 -0.001071385 -0.001774248 -0.001312815 15 1 -0.001013049 0.001777234 0.000361095 16 1 -0.001947479 0.001004494 -0.001254228 ------------------------------------------------------------------- Cartesian Forces: Max 0.059560584 RMS 0.019355328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001660851 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09018 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336150 -0.755797 -0.187153 2 6 0 -1.336311 0.755519 -0.187126 3 6 0 0.196519 1.367622 0.467961 4 6 0 1.244370 0.673260 -0.300589 5 6 0 1.244545 -0.673026 -0.300565 6 6 0 0.196833 -1.367564 0.468008 7 1 0 -2.085132 -1.205002 0.468939 8 1 0 -1.390634 1.200979 -1.183689 9 1 0 0.196411 2.454413 0.376289 10 1 0 1.885731 1.255638 -0.953746 11 1 0 1.886051 -1.255274 -0.953690 12 1 0 0.144213 -1.085650 1.527053 13 1 0 0.143994 1.085790 1.527034 14 1 0 -2.085377 1.204526 0.469011 15 1 0 -1.390309 -1.201240 -1.183730 16 1 0 0.196934 -2.454358 0.376418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511316 0.000000 3 C 2.699473 1.775775 0.000000 4 C 2.951975 2.584484 1.473364 0.000000 5 C 2.584511 2.952021 2.419346 1.346286 0.000000 6 C 1.775819 2.699484 2.735186 2.419305 1.473359 7 H 1.092344 2.198817 3.438651 3.899439 3.458595 8 H 2.196594 1.092942 2.296687 2.828710 3.352010 9 H 3.601618 2.356462 1.090650 2.174600 3.367133 10 H 3.874796 3.349534 2.210708 1.084952 2.134832 11 H 3.349573 3.874859 3.428585 2.134840 1.084950 12 H 2.288838 2.918949 2.672630 2.764849 2.172827 13 H 2.919025 2.288826 1.097188 2.172836 2.764916 14 H 2.198808 1.092347 2.287717 3.458575 3.899465 15 H 1.092940 2.196598 3.441680 3.351899 2.828683 16 H 2.356495 3.601629 3.823076 3.367114 2.174612 6 7 8 9 10 6 C 0.000000 7 H 2.287748 0.000000 8 H 3.441739 3.000375 0.000000 9 H 3.823077 4.313390 2.554083 0.000000 10 H 3.428548 4.883291 3.284879 2.461677 0.000000 11 H 2.210722 4.218613 4.101554 4.287832 2.510911 12 H 1.097188 2.470593 3.864266 3.722771 3.829997 13 H 2.672690 3.366942 3.117109 1.788879 3.035912 14 H 3.438624 2.409528 1.792790 2.603339 4.218596 15 H 2.296720 1.792793 2.402219 4.279619 4.101412 16 H 1.090646 2.603320 4.279695 4.908770 4.287824 11 12 13 14 15 11 H 0.000000 12 H 3.035929 0.000000 13 H 3.830057 2.171440 0.000000 14 H 4.883333 3.366813 2.470548 0.000000 15 H 3.284871 3.117124 3.864303 3.000397 0.000000 16 H 2.461729 1.788883 3.722817 4.313345 2.554155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417283 4.2379457 2.6054802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3613627410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399766295585E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056227241 -0.016837235 0.025617061 2 6 0.056217113 0.016848840 0.025612782 3 6 -0.056216074 -0.017731112 -0.022376829 4 6 -0.000848393 -0.003216674 -0.004723287 5 6 -0.000856945 0.003221118 -0.004721376 6 6 -0.056224960 0.017716503 -0.022377433 7 1 -0.000624064 0.001748650 -0.001099903 8 1 -0.000577571 -0.001774095 0.000526340 9 1 -0.002056275 -0.000975642 -0.001340882 10 1 0.002277243 0.001260806 0.003665449 11 1 0.002276765 -0.001260145 0.003665907 12 1 0.001831946 -0.001342519 -0.000265807 13 1 0.001831721 0.001341363 -0.000266596 14 1 -0.000623996 -0.001748501 -0.001100134 15 1 -0.000577709 0.001773657 0.000526557 16 1 -0.002056041 0.000974985 -0.001341848 ------------------------------------------------------------------- Cartesian Forces: Max 0.056227241 RMS 0.018428444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489015 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 = 2.35146 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318993 -0.760667 -0.179281 2 6 0 -1.319158 0.760393 -0.179255 3 6 0 0.179495 1.362227 0.460964 4 6 0 1.243954 0.672385 -0.301951 5 6 0 1.244126 -0.672149 -0.301926 6 6 0 0.179807 -1.362174 0.461011 7 1 0 -2.086859 -1.198651 0.465357 8 1 0 -1.392091 1.194463 -1.181639 9 1 0 0.188602 2.450881 0.371125 10 1 0 1.894138 1.260346 -0.940010 11 1 0 1.894456 -1.259980 -0.939953 12 1 0 0.150219 -1.090460 1.525808 13 1 0 0.150000 1.090596 1.525786 14 1 0 -2.087104 1.198175 0.465428 15 1 0 -1.391767 -1.194725 -1.181679 16 1 0 0.189126 -2.450828 0.371250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521061 0.000000 3 C 2.676203 1.737252 0.000000 4 C 2.938943 2.567555 1.480201 0.000000 5 C 2.567578 2.938988 2.419530 1.344533 0.000000 6 C 1.737292 2.676215 2.724401 2.419493 1.480197 7 H 1.094077 2.200623 3.419718 3.896645 3.458524 8 H 2.198317 1.094765 2.279512 2.827570 3.347802 9 H 3.590241 2.331095 1.092392 2.174821 3.364587 10 H 3.871358 3.339756 2.216553 1.084231 2.136399 11 H 3.339789 3.871419 3.432147 2.136406 1.084229 12 H 2.274791 2.914097 2.674027 2.764883 2.170767 13 H 2.914167 2.274779 1.099317 2.170774 2.764943 14 H 2.200615 1.094080 2.272532 3.458507 3.896670 15 H 1.094762 2.198321 3.421279 3.347692 2.827540 16 H 2.331126 3.590253 3.814123 3.364568 2.174832 6 7 8 9 10 6 C 0.000000 7 H 2.272560 0.000000 8 H 3.421338 2.987020 0.000000 9 H 3.814124 4.301823 2.547205 0.000000 10 H 3.432113 4.885699 3.295759 2.458719 0.000000 11 H 2.216567 4.222502 4.109026 4.289446 2.520326 12 H 1.099316 2.478059 3.863918 3.725031 3.827244 13 H 2.674082 3.371749 3.117528 1.784687 3.025059 14 H 3.419692 2.396826 1.787705 2.599424 4.222488 15 H 2.279542 1.787707 2.389188 4.266053 4.108886 16 H 1.092389 2.599406 4.266129 4.901709 4.289439 11 12 13 14 15 11 H 0.000000 12 H 3.025075 0.000000 13 H 3.827297 2.181055 0.000000 14 H 4.885739 3.371627 2.478016 0.000000 15 H 3.295747 3.117543 3.863949 2.987044 0.000000 16 H 2.458765 1.784691 3.725073 4.301781 2.547274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656183 4.2911178 2.6245362 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6215683781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304372019172E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052130741 -0.014019558 0.024134937 2 6 0.052120816 0.014029603 0.024130303 3 6 -0.051375883 -0.016337495 -0.021748931 4 6 -0.001740835 -0.002288395 -0.003945487 5 6 -0.001748386 0.002292315 -0.003943693 6 6 -0.051385369 0.016324787 -0.021750136 7 1 -0.000234230 0.001672680 -0.000865684 8 1 -0.000203245 -0.001727441 0.000630780 9 1 -0.002090486 -0.000900835 -0.001403935 10 1 0.002151059 0.001209537 0.003688493 11 1 0.002150574 -0.001208882 0.003688858 12 1 0.001376670 -0.001245085 -0.000487578 13 1 0.001376463 0.001243982 -0.000488220 14 1 -0.000234147 -0.001672494 -0.000865888 15 1 -0.000203326 0.001727043 0.000631040 16 1 -0.002090416 0.000900236 -0.001404858 ------------------------------------------------------------------- Cartesian Forces: Max 0.052130741 RMS 0.017001581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431111 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61275 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301809 -0.765020 -0.171259 2 6 0 -1.301977 0.764749 -0.171235 3 6 0 0.162690 1.356896 0.453617 4 6 0 1.243222 0.671703 -0.303179 5 6 0 1.243392 -0.671465 -0.303153 6 6 0 0.162998 -1.356847 0.453662 7 1 0 -2.087296 -1.192067 0.462396 8 1 0 -1.392313 1.187564 -1.179071 9 1 0 0.180030 2.447392 0.365230 10 1 0 1.902811 1.265255 -0.924967 11 1 0 1.903127 -1.264886 -0.924909 12 1 0 0.155046 -1.095374 1.523663 13 1 0 0.154825 1.095506 1.523639 14 1 0 -2.087541 1.191592 0.462467 15 1 0 -1.391988 -1.187828 -1.179110 16 1 0 0.180554 -2.447342 0.365351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529768 0.000000 3 C 2.652877 1.698919 0.000000 4 C 2.925535 2.550314 1.486532 0.000000 5 C 2.550333 2.925580 2.419683 1.343168 0.000000 6 C 1.698955 2.652888 2.713743 2.419649 1.486529 7 H 1.095846 2.201667 3.399959 3.892568 3.456959 8 H 2.199195 1.096662 2.261056 2.824773 3.342179 9 H 3.578164 2.305521 1.094209 2.174906 3.362253 10 H 3.867774 3.330058 2.221916 1.083505 2.138310 11 H 3.330086 3.867833 3.435578 2.138317 1.083503 12 H 2.259275 2.907861 2.675573 2.764786 2.168283 13 H 2.907924 2.259263 1.101515 2.168289 2.764839 14 H 2.201661 1.095848 2.256311 3.456946 3.892591 15 H 1.096659 2.199198 3.399771 3.342071 2.824740 16 H 2.305550 3.578177 3.805304 3.362236 2.174915 6 7 8 9 10 6 C 0.000000 7 H 2.256335 0.000000 8 H 3.399828 2.973223 0.000000 9 H 3.805304 4.289040 2.538562 0.000000 10 H 3.435547 4.887142 3.305820 2.455612 0.000000 11 H 2.221929 4.225328 4.115706 4.291215 2.530140 12 H 1.101514 2.482686 3.861463 3.727437 3.824009 13 H 2.675621 3.374364 3.115566 1.780489 3.013294 14 H 3.399932 2.383658 1.782696 2.593910 4.225317 15 H 2.261083 1.782698 2.375392 4.251006 4.115568 16 H 1.094206 2.593892 4.251081 4.894733 4.291207 11 12 13 14 15 11 H 0.000000 12 H 3.013309 0.000000 13 H 3.824055 2.190880 0.000000 14 H 4.887180 3.374247 2.482645 0.000000 15 H 3.305805 3.115581 3.861489 2.973248 0.000000 16 H 2.455653 1.780492 3.727474 4.289000 2.538626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910378 4.3465533 2.6439689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036177335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000178 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) = 0.217789036500E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 0.046318279 -0.010989939 0.021853156 2 6 0.046308843 0.010998116 0.021848367 3 6 -0.044974847 -0.014191767 -0.020288885 4 6 -0.002407851 -0.001588872 -0.003167209 5 6 -0.002414527 0.001592324 -0.003165577 6 6 -0.044984556 0.014181263 -0.020290530 7 1 0.000075304 0.001547670 -0.000621964 8 1 0.000085815 -0.001637802 0.000669484 9 1 -0.002040894 -0.000778232 -0.001440392 10 1 0.001986190 0.001119855 0.003628771 11 1 0.001985700 -0.001119234 0.003629058 12 1 0.000971248 -0.001156839 -0.000630074 13 1 0.000971076 0.001155803 -0.000630572 14 1 0.000075385 -0.001547476 -0.000622144 15 1 0.000085784 0.001637427 0.000669773 16 1 -0.002040950 0.000777702 -0.001441263 ------------------------------------------------------------------- Cartesian Forces: Max 0.046318279 RMS 0.015043768 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001508880 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87404 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284657 -0.768794 -0.163079 2 6 0 -1.284828 0.768526 -0.163056 3 6 0 0.146171 1.351757 0.445892 4 6 0 1.242159 0.671161 -0.304279 5 6 0 1.242327 -0.670922 -0.304252 6 6 0 0.146475 -1.351712 0.445937 7 1 0 -2.086540 -1.185182 0.460140 8 1 0 -1.391429 1.180138 -1.176072 9 1 0 0.170594 2.444061 0.358315 10 1 0 1.911983 1.270414 -0.908139 11 1 0 1.912297 -1.270042 -0.908080 12 1 0 0.158840 -1.100673 1.520697 13 1 0 0.158619 1.100800 1.520670 14 1 0 -2.086785 1.184708 0.460210 15 1 0 -1.391105 -1.180404 -1.176109 16 1 0 0.171117 -2.444013 0.358432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537320 0.000000 3 C 2.629610 1.660944 0.000000 4 C 2.911736 2.532803 1.492367 0.000000 5 C 2.532815 2.911779 2.419815 1.342083 0.000000 6 C 1.660973 2.629622 2.703469 2.419785 1.492363 7 H 1.097633 2.201838 3.379536 3.887233 3.453999 8 H 2.199066 1.098630 2.241525 2.820437 3.335140 9 H 3.565395 2.279802 1.096081 2.174961 3.360167 10 H 3.864193 3.320639 2.226681 1.082781 2.140538 11 H 3.320661 3.864250 3.438935 2.140544 1.082780 12 H 2.242527 2.900536 2.677645 2.764690 2.165426 13 H 2.900593 2.242517 1.103759 2.165430 2.764736 14 H 2.201833 1.097635 2.239241 3.453989 3.887255 15 H 1.098629 2.199068 3.377269 3.335035 2.820402 16 H 2.279827 3.565408 3.796860 3.360152 2.174969 6 7 8 9 10 6 C 0.000000 7 H 2.239261 0.000000 8 H 3.377325 2.958903 0.000000 9 H 3.796860 4.275094 2.528193 0.000000 10 H 3.438907 4.887773 3.315489 2.452303 0.000000 11 H 2.226692 4.227283 4.121869 4.293232 2.540455 12 H 1.103758 2.484684 3.857201 3.730470 3.820315 13 H 2.677688 3.375082 3.111489 1.776390 3.000361 14 H 3.379509 2.369891 1.777908 2.586911 4.227276 15 H 2.241547 1.777910 2.360542 4.234395 4.121735 16 H 1.096078 2.586893 4.234468 4.888073 4.293225 11 12 13 14 15 11 H 0.000000 12 H 3.000376 0.000000 13 H 3.820354 2.201474 0.000000 14 H 4.887808 3.374971 2.484644 0.000000 15 H 3.315470 3.111503 3.857221 2.958930 0.000000 16 H 2.452340 1.776393 3.730503 4.275055 2.528253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178078 4.4041702 2.6636281 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2059835916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.142854764722E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038647448 -0.007754310 0.018707831 2 6 0.038639009 0.007760376 0.018703196 3 6 -0.036917586 -0.011238625 -0.017925343 4 6 -0.002797132 -0.001055235 -0.002373930 5 6 -0.002803006 0.001058271 -0.002372505 6 6 -0.036926900 0.011230554 -0.017927169 7 1 0.000286670 0.001370033 -0.000378314 8 1 0.000269599 -0.001499140 0.000640466 9 1 -0.001894997 -0.000605141 -0.001447266 10 1 0.001783289 0.000984123 0.003466828 11 1 0.001782797 -0.000983560 0.003467047 12 1 0.000634865 -0.001086481 -0.000687350 13 1 0.000634735 0.001085538 -0.000687714 14 1 0.000286739 -0.001369864 -0.000378470 15 1 0.000269604 0.001498772 0.000640764 16 1 -0.001895135 0.000604688 -0.001448069 ------------------------------------------------------------------- Cartesian Forces: Max 0.038647448 RMS 0.012513138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813203 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13532 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267648 -0.771838 -0.154703 2 6 0 -1.267824 0.771572 -0.154682 3 6 0 0.130074 1.347053 0.437702 4 6 0 1.240725 0.670721 -0.305235 5 6 0 1.240890 -0.670481 -0.305208 6 6 0 0.130374 -1.347010 0.437746 7 1 0 -2.084671 -1.177866 0.458760 8 1 0 -1.389603 1.171919 -1.172711 9 1 0 0.160066 2.441096 0.349770 10 1 0 1.922128 1.275898 -0.888626 11 1 0 1.922439 -1.275523 -0.888565 12 1 0 0.161804 -1.106925 1.516934 13 1 0 0.161582 1.107047 1.516905 14 1 0 -2.084915 1.177393 0.458829 15 1 0 -1.389278 -1.172187 -1.172747 16 1 0 0.160588 -2.441051 0.349883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543410 0.000000 3 C 2.606582 1.623643 0.000000 4 C 2.897512 2.515085 1.497640 0.000000 5 C 2.515092 2.897554 2.419973 1.341202 0.000000 6 C 1.623665 2.606592 2.694063 2.419946 1.497637 7 H 1.099419 2.200877 3.358684 3.880621 3.449702 8 H 2.197590 1.100677 2.221153 2.814665 3.326634 9 H 3.551873 2.254030 1.097981 2.175106 3.358436 10 H 3.860898 3.311919 2.230620 1.082078 2.143094 11 H 3.311935 3.860953 3.442305 2.143099 1.082077 12 H 2.224856 2.892557 2.680999 2.764850 2.162200 13 H 2.892608 2.224848 1.106018 2.162204 2.764888 14 H 2.200874 1.099420 2.221578 3.449695 3.880640 15 H 1.100675 2.197591 3.353885 3.326530 2.814626 16 H 2.254049 3.551885 3.789244 3.358422 2.175112 6 7 8 9 10 6 C 0.000000 7 H 2.221593 0.000000 8 H 3.353939 2.943859 0.000000 9 H 3.789244 4.260001 2.515995 0.000000 10 H 3.442280 4.887826 3.325519 2.448709 0.000000 11 H 2.230630 4.228682 4.127994 4.295660 2.551421 12 H 1.106018 2.484233 3.851517 3.735067 3.816190 13 H 2.681036 3.374337 3.105546 1.772539 2.985735 14 H 3.358655 2.355260 1.773530 2.578522 4.228679 15 H 2.221169 1.773532 2.344106 4.215962 4.127863 16 H 1.097978 2.578502 4.216033 4.882147 4.295653 11 12 13 14 15 11 H 0.000000 12 H 2.985748 0.000000 13 H 3.816221 2.213972 0.000000 14 H 4.887858 3.374232 2.484195 0.000000 15 H 3.325494 3.105559 3.851532 2.943888 0.000000 16 H 2.448741 1.772540 3.735095 4.259963 2.516048 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456373 4.4638772 2.6832254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5263105729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.826104429512E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028981239 -0.004373822 0.014641315 2 6 0.028974599 0.004377640 0.014637280 3 6 -0.027146730 -0.007434531 -0.014597385 4 6 -0.002821015 -0.000632646 -0.001533291 5 6 -0.002826088 0.000635313 -0.001532122 6 6 -0.027154707 0.007429001 -0.014598997 7 1 0.000384027 0.001128807 -0.000143783 8 1 0.000327581 -0.001295609 0.000544966 9 1 -0.001633230 -0.000380318 -0.001419020 10 1 0.001535126 0.000785524 0.003165580 11 1 0.001534634 -0.000785042 0.003165733 12 1 0.000383179 -0.001041839 -0.000655815 13 1 0.000383088 0.001041024 -0.000656064 14 1 0.000384089 -0.001128692 -0.000143912 15 1 0.000327604 0.001295240 0.000545243 16 1 -0.001633395 0.000379948 -0.001419728 ------------------------------------------------------------------- Cartesian Forces: Max 0.028981239 RMS 0.009381734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002624893 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39655 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251117 -0.773788 -0.146043 2 6 0 -1.251296 0.773524 -0.146025 3 6 0 0.114757 1.343385 0.428792 4 6 0 1.238846 0.670362 -0.305941 5 6 0 1.239007 -0.670120 -0.305913 6 6 0 0.115052 -1.343346 0.428835 7 1 0 -2.081739 -1.169907 0.458711 8 1 0 -1.387173 1.162408 -1.169013 9 1 0 0.147985 2.439000 0.338061 10 1 0 1.934354 1.281756 -0.864524 11 1 0 1.934662 -1.281378 -0.864463 12 1 0 0.164292 -1.115570 1.512284 13 1 0 0.164070 1.115685 1.512253 14 1 0 -2.081983 1.169434 0.458779 15 1 0 -1.386848 -1.162679 -1.169046 16 1 0 0.148506 -2.438957 0.338169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547312 0.000000 3 C 2.584273 1.587846 0.000000 4 C 2.882889 2.497403 1.502122 0.000000 5 C 2.497403 2.882929 2.420317 1.340482 0.000000 6 C 1.587860 2.584281 2.686731 2.420294 1.502120 7 H 1.101168 2.198242 3.337982 3.872669 3.444095 8 H 2.194045 1.102813 2.200347 2.807664 3.316613 9 H 3.537492 2.228483 1.099867 2.175499 3.357329 10 H 3.858588 3.304982 2.233249 1.081458 2.146014 11 H 3.304990 3.858639 3.445858 2.146018 1.081457 12 H 2.206863 2.884883 2.687539 2.765891 2.158535 13 H 2.884928 2.206858 1.108227 2.158537 2.765921 14 H 2.198240 1.101169 2.203820 3.444092 3.872685 15 H 1.102813 2.194044 3.329905 3.316513 2.807620 16 H 2.228495 3.537502 3.783578 3.357318 2.175505 6 7 8 9 10 6 C 0.000000 7 H 2.203829 0.000000 8 H 3.329955 2.927729 0.000000 9 H 3.783578 4.243870 2.501533 0.000000 10 H 3.445838 4.887802 3.337589 2.444696 0.000000 11 H 2.233257 4.230211 4.135145 4.298777 2.563134 12 H 1.108227 2.481456 3.845202 3.743532 3.811759 13 H 2.687570 3.373061 3.098020 1.769222 2.968258 14 H 3.337952 2.339342 1.769891 2.568876 4.230213 15 H 2.200357 1.769892 2.325087 4.195137 4.135019 16 H 1.099865 2.568854 4.195204 4.877957 4.298771 11 12 13 14 15 11 H 0.000000 12 H 2.968269 0.000000 13 H 3.811782 2.231255 0.000000 14 H 4.887830 3.372961 2.481421 0.000000 15 H 3.337557 3.098030 3.845213 2.927760 0.000000 16 H 2.444722 1.769223 3.743554 4.243833 2.501578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736743 4.5252417 2.7019144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8573449128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.400330398065E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-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 0.017381157 -0.001126313 0.009683110 2 6 0.017377376 0.001127933 0.009680264 3 6 -0.015875417 -0.002845381 -0.010331607 4 6 -0.002304494 -0.000273915 -0.000581290 5 6 -0.002308631 0.000276243 -0.000580444 6 6 -0.015880766 0.002842288 -0.010332479 7 1 0.000352669 0.000801633 0.000069101 8 1 0.000232434 -0.000993567 0.000392827 9 1 -0.001221848 -0.000111700 -0.001343294 10 1 0.001214194 0.000488719 0.002650991 11 1 0.001213717 -0.000488343 0.002651068 12 1 0.000228238 -0.001029403 -0.000538136 13 1 0.000228162 0.001028767 -0.000538293 14 1 0.000352739 -0.000801589 0.000069004 15 1 0.000232443 0.000993207 0.000393038 16 1 -0.001221972 0.000111421 -0.001343862 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381157 RMS 0.005719662 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 = 0.000008738 at pt 19 Maximum DWI gradient std dev = 0.005011956 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65749 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236746 -0.773776 -0.136988 2 6 0 -1.236928 0.773513 -0.136973 3 6 0 0.101678 1.342945 0.418375 4 6 0 1.236604 0.670091 -0.305761 5 6 0 1.236761 -0.669847 -0.305733 6 6 0 0.101968 -1.342908 0.418418 7 1 0 -2.077873 -1.161335 0.461631 8 1 0 -1.385794 1.150930 -1.164789 9 1 0 0.133815 2.439532 0.318103 10 1 0 1.951709 1.287349 -0.831639 11 1 0 1.952010 -1.286965 -0.831577 12 1 0 0.167246 -1.131665 1.506315 13 1 0 0.167022 1.131773 1.506282 14 1 0 -2.078115 1.160863 0.461697 15 1 0 -1.385469 -1.151206 -1.164820 16 1 0 0.134335 -2.439493 0.318204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547290 0.000000 3 C 2.565213 1.557090 0.000000 4 C 2.868920 2.481441 1.505046 0.000000 5 C 2.481434 2.868956 2.421586 1.339939 0.000000 6 C 1.557094 2.565218 2.685853 2.421570 1.505045 7 H 1.102742 2.192978 3.320200 3.863777 3.437617 8 H 2.187027 1.104994 2.180792 2.801091 3.306207 9 H 3.522910 2.204915 1.101631 2.176298 3.357663 10 H 3.859666 3.303633 2.233437 1.081170 2.149034 11 H 3.303631 3.859711 3.450005 2.149037 1.081170 12 H 2.190827 2.881285 2.703998 2.770103 2.154218 13 H 2.881323 2.190824 1.110138 2.154218 2.770121 14 H 2.192978 1.102743 2.187814 3.437618 3.863787 15 H 1.104994 2.187026 3.307401 3.306112 2.801041 16 H 2.204920 3.522919 3.783905 3.357655 2.176301 6 7 8 9 10 6 C 0.000000 7 H 2.187817 0.000000 8 H 3.307448 2.910461 0.000000 9 H 3.783904 4.228287 2.483683 0.000000 10 H 3.449991 4.889390 3.356863 2.440117 0.000000 11 H 2.233443 4.234162 4.146721 4.302834 2.574315 12 H 1.110138 2.476450 3.841480 3.763829 3.808145 13 H 2.704021 3.374788 3.089697 1.767231 2.945366 14 H 3.320167 2.322198 1.767729 2.558955 4.234171 15 H 2.180794 1.767730 2.302136 4.171413 4.146604 16 H 1.101630 2.558930 4.171474 4.879025 4.302829 11 12 13 14 15 11 H 0.000000 12 H 2.945376 0.000000 13 H 3.808157 2.263438 0.000000 14 H 4.889410 3.374693 2.476418 0.000000 15 H 3.356821 3.089704 3.841486 2.910495 0.000000 16 H 2.440135 1.767231 3.763846 4.228248 2.483717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972582 4.5841546 2.7155705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1560293462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165527054440E-02 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005268908 0.000924177 0.004426900 2 6 0.005268620 -0.000924327 0.004425712 3 6 -0.004779730 0.001778356 -0.005698233 4 6 -0.000902255 0.000046781 0.000583777 5 6 -0.000905029 -0.000044855 0.000584202 6 6 -0.004781368 -0.001779525 -0.005697997 7 1 0.000194109 0.000368734 0.000234911 8 1 -0.000044926 -0.000541062 0.000228580 9 1 -0.000624130 0.000131866 -0.001187120 10 1 0.000732151 0.000038277 0.001786552 11 1 0.000731750 -0.000038048 0.001786523 12 1 0.000158452 -0.001036156 -0.000374898 13 1 0.000158344 0.001035774 -0.000374974 14 1 0.000194214 -0.000368735 0.000234855 15 1 -0.000044980 0.000540768 0.000228671 16 1 -0.000624129 -0.000132026 -0.001187461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698233 RMS 0.002191013 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 = 0.000006311 at pt 33 Maximum DWI gradient std dev = 0.014468008 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91542 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231964 -0.772033 -0.129020 2 6 0 -1.232145 0.771768 -0.129007 3 6 0 0.096145 1.351015 0.406008 4 6 0 1.236362 0.669965 -0.302009 5 6 0 1.236514 -0.669716 -0.301980 6 6 0 0.096434 -1.350979 0.406052 7 1 0 -2.074431 -1.155740 0.471652 8 1 0 -1.393266 1.141400 -1.159291 9 1 0 0.122736 2.446528 0.281324 10 1 0 1.974514 1.287644 -0.795058 11 1 0 1.974805 -1.287252 -0.794998 12 1 0 0.171417 -1.165343 1.498707 13 1 0 0.171188 1.165444 1.498671 14 1 0 -2.074670 1.155267 0.471717 15 1 0 -1.392944 -1.141684 -1.159320 16 1 0 0.123258 -2.446493 0.281417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543801 0.000000 3 C 2.560754 1.544708 0.000000 4 C 2.863899 2.476655 1.505062 0.000000 5 C 2.476644 2.863926 2.425910 1.339681 0.000000 6 C 1.544708 2.560755 2.701994 2.425902 1.505061 7 H 1.103535 2.187584 3.316553 3.859158 3.434688 8 H 2.179151 1.106379 2.170817 2.805731 3.306186 9 H 3.516067 2.192919 1.102907 2.176377 3.360316 10 H 3.868769 3.315481 2.230436 1.081431 2.149193 11 H 3.315471 3.868803 3.454306 2.149194 1.081430 12 H 2.184872 2.893413 2.744396 2.782992 2.150012 13 H 2.893446 2.184871 1.110846 2.150009 2.782997 14 H 2.187584 1.103535 2.180612 3.434691 3.859159 15 H 1.106379 2.179151 3.298664 3.306101 2.805679 16 H 2.192922 3.516073 3.799648 3.360312 2.176379 6 7 8 9 10 6 C 0.000000 7 H 2.180614 0.000000 8 H 3.298706 2.898416 0.000000 9 H 3.799647 4.223754 2.465156 0.000000 10 H 3.454299 4.895777 3.390574 2.435301 0.000000 11 H 2.230439 4.244763 4.168328 4.304619 2.574896 12 H 1.110846 2.469568 3.851526 3.811825 3.811779 13 H 2.744411 3.389021 3.084292 1.767897 2.920292 14 H 3.316516 2.311007 1.767680 2.555816 4.244777 15 H 2.170816 1.767680 2.283084 4.153072 4.168224 16 H 1.102907 2.555792 4.153127 4.893022 4.304617 11 12 13 14 15 11 H 0.000000 12 H 2.920300 0.000000 13 H 3.811780 2.330787 0.000000 14 H 4.895785 3.388929 2.469537 0.000000 15 H 3.390524 3.084298 3.851527 2.898451 0.000000 16 H 2.435310 1.767897 3.811836 4.223716 2.465181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963056 4.6135022 2.7083645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164768035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587552453482E-03 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-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=9.37D-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 -0.000129554 0.000306894 0.001844905 2 6 -0.000128818 -0.000307538 0.001844517 3 6 -0.000439795 0.003136309 -0.003416942 4 6 0.000621699 0.000147646 0.001530680 5 6 0.000620519 -0.000146417 0.001530707 6 6 -0.000439628 -0.003136678 -0.003416583 7 1 0.000075913 0.000070397 0.000304442 8 1 -0.000301865 -0.000149904 0.000178028 9 1 -0.000155033 0.000055186 -0.000940269 10 1 0.000260067 -0.000239935 0.000836302 11 1 0.000259880 0.000240013 0.000836194 12 1 0.000068859 -0.000932606 -0.000337036 13 1 0.000068701 0.000932474 -0.000337024 14 1 0.000076008 -0.000070369 0.000304392 15 1 -0.000301971 0.000149723 0.000178051 16 1 -0.000154982 -0.000055196 -0.000940364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416942 RMS 0.001135452 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 = 0.000000297 at pt 82 Maximum DWI gradient std dev = 0.029675387 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16576 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233774 -0.771531 -0.122881 2 6 0 -1.233952 0.771264 -0.122869 3 6 0 0.094924 1.361812 0.393566 4 6 0 1.239175 0.669850 -0.295403 5 6 0 1.239324 -0.669598 -0.295374 6 6 0 0.095214 -1.361778 0.393611 7 1 0 -2.071413 -1.153587 0.486239 8 1 0 -1.409026 1.137455 -1.152554 9 1 0 0.118356 2.454499 0.240649 10 1 0 1.992085 1.283703 -0.770951 11 1 0 1.992370 -1.283306 -0.770894 12 1 0 0.173570 -1.203715 1.490343 13 1 0 0.173335 1.203814 1.490304 14 1 0 -2.071648 1.153116 0.486301 15 1 0 -1.408709 -1.137747 -1.152581 16 1 0 0.118882 -2.454466 0.240741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542795 0.000000 3 C 2.565796 1.543167 0.000000 4 C 2.867546 2.481212 1.504262 0.000000 5 C 2.481201 2.867566 2.431238 1.339448 0.000000 6 C 1.543167 2.565795 2.723591 2.431234 1.504261 7 H 1.103917 2.185727 3.320969 3.859518 3.436007 8 H 2.176044 1.106796 2.168568 2.822469 3.318728 9 H 3.516771 2.189558 1.103584 2.174525 3.362123 10 H 3.879452 3.330154 2.227426 1.081589 2.146674 11 H 3.330141 3.879478 3.457300 2.146674 1.081589 12 H 2.184008 2.912750 2.791242 2.799044 2.147067 13 H 2.912783 2.184006 1.110831 2.147064 2.799044 14 H 2.185727 1.103917 2.178574 3.436009 3.859513 15 H 1.106796 2.176044 3.301405 3.318652 2.822418 16 H 2.189559 3.516775 3.819413 3.362121 2.174527 6 7 8 9 10 6 C 0.000000 7 H 2.178576 0.000000 8 H 3.301443 2.893661 0.000000 9 H 3.819412 4.227728 2.451227 0.000000 10 H 3.457296 4.902339 3.425575 2.430012 0.000000 11 H 2.227427 4.255766 4.192284 4.301899 2.567009 12 H 1.110831 2.459814 3.869185 3.866175 3.822001 13 H 2.791254 3.406520 3.081066 1.768862 2.903017 14 H 3.320930 2.306703 1.767812 2.559309 4.255780 15 H 2.168567 1.767812 2.275202 4.144544 4.192190 16 H 1.103583 2.559287 4.144595 4.908965 4.301898 11 12 13 14 15 11 H 0.000000 12 H 2.903025 0.000000 13 H 3.821998 2.407529 0.000000 14 H 4.902340 3.406429 2.459785 0.000000 15 H 3.425523 3.081072 3.869187 2.893696 0.000000 16 H 2.430016 1.768862 3.866185 4.227691 2.451250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809496 4.6164942 2.6887082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094466441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138274303367E-03 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516089 -0.000002183 0.001322426 2 6 -0.000515648 0.000001771 0.001322159 3 6 -0.000192748 0.002407488 -0.002750060 4 6 0.000771561 0.000063847 0.001577784 5 6 0.000771103 -0.000063215 0.001577627 6 6 -0.000192416 -0.002407643 -0.002749989 7 1 0.000087241 0.000042623 0.000275765 8 1 -0.000315563 -0.000064851 0.000180658 9 1 -0.000065686 -0.000061811 -0.000736728 10 1 0.000217417 -0.000129473 0.000457148 11 1 0.000217343 0.000129536 0.000457074 12 1 0.000013844 -0.000741661 -0.000326753 13 1 0.000013684 0.000741630 -0.000326756 14 1 0.000087287 -0.000042578 0.000275704 15 1 -0.000315656 0.000064724 0.000180693 16 1 -0.000065675 0.000061797 -0.000736750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750060 RMS 0.000917461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025174819 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42638 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236529 -0.771336 -0.116849 2 6 0 -1.236706 0.771068 -0.116838 3 6 0 0.093936 1.372079 0.380522 4 6 0 1.242997 0.669699 -0.287958 5 6 0 1.243144 -0.669445 -0.287930 6 6 0 0.094228 -1.372046 0.380566 7 1 0 -2.067724 -1.151542 0.502855 8 1 0 -1.427671 1.134877 -1.144780 9 1 0 0.115092 2.461003 0.199052 10 1 0 2.008324 1.279817 -0.749414 11 1 0 2.008605 -1.279414 -0.749360 12 1 0 0.174607 -1.242251 1.480880 13 1 0 0.174364 1.242349 1.480841 14 1 0 -2.067957 1.151074 0.502914 15 1 0 -1.427359 -1.135176 -1.144806 16 1 0 0.115620 -2.460973 0.199143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542405 0.000000 3 C 2.571332 1.542462 0.000000 4 C 2.872962 2.487666 1.503511 0.000000 5 C 2.487655 2.872978 2.436253 1.339144 0.000000 6 C 1.542462 2.571329 2.744125 2.436251 1.503511 7 H 1.104298 2.184271 3.325117 3.860463 3.437965 8 H 2.174127 1.107018 2.167510 2.843062 3.335120 9 H 3.517768 2.187013 1.104144 2.172123 3.362939 10 H 3.890558 3.345026 2.224894 1.082087 2.144316 11 H 3.345013 3.890579 3.460204 2.144316 1.082087 12 H 2.183073 2.932228 2.837608 2.815279 2.144427 13 H 2.932262 2.183071 1.110855 2.144424 2.815280 14 H 2.184271 1.104299 2.176604 3.437967 3.860455 15 H 1.107019 2.174128 3.305645 3.335050 2.843013 16 H 2.187014 3.517772 3.837402 3.362938 2.172124 6 7 8 9 10 6 C 0.000000 7 H 2.176606 0.000000 8 H 3.305680 2.889997 0.000000 9 H 3.837401 4.231721 2.438157 0.000000 10 H 3.460202 4.908549 3.461703 2.424689 0.000000 11 H 2.224894 4.266246 4.218194 4.298326 2.559232 12 H 1.110855 2.448022 3.887432 3.919275 3.833740 13 H 2.837620 3.422591 3.077653 1.769637 2.887707 14 H 3.325078 2.302615 1.767801 2.563971 4.266260 15 H 2.167509 1.767802 2.270053 4.137343 4.218109 16 H 1.104144 2.563951 4.137392 4.921976 4.298325 11 12 13 14 15 11 H 0.000000 12 H 2.887716 0.000000 13 H 3.833736 2.484600 0.000000 14 H 4.908546 3.422502 2.447994 0.000000 15 H 3.461652 3.077660 3.887436 2.890031 0.000000 16 H 2.424692 1.769637 3.919285 4.231686 2.438179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664655 4.6144413 2.6679442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857407040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715717650337E-03 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455253 -0.000027426 0.001008853 2 6 -0.000455009 0.000027212 0.001008644 3 6 -0.000136284 0.001726134 -0.002148344 4 6 0.000645187 0.000060262 0.001280094 5 6 0.000645008 -0.000059922 0.001279909 6 6 -0.000135956 -0.001726230 -0.002148349 7 1 0.000091105 0.000038195 0.000213826 8 1 -0.000255867 -0.000046397 0.000171310 9 1 -0.000045201 -0.000124155 -0.000555288 10 1 0.000156246 -0.000088279 0.000344728 11 1 0.000156211 0.000088324 0.000344677 12 1 -0.000000009 -0.000566436 -0.000314935 13 1 -0.000000147 0.000566426 -0.000314950 14 1 0.000091119 -0.000038146 0.000213776 15 1 -0.000255937 0.000046311 0.000171348 16 1 -0.000045215 0.000124127 -0.000555299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148349 RMS 0.000705531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033013294 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68766 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239476 -0.771139 -0.110789 2 6 0 -1.239651 0.770870 -0.110780 3 6 0 0.092952 1.381676 0.367218 4 6 0 1.247067 0.669539 -0.280331 5 6 0 1.247213 -0.669282 -0.280304 6 6 0 0.093246 -1.381643 0.367262 7 1 0 -2.063575 -1.149495 0.520080 8 1 0 -1.447071 1.132643 -1.136431 9 1 0 0.111985 2.466070 0.157417 10 1 0 2.024230 1.276266 -0.727514 11 1 0 2.024509 -1.275858 -0.727463 12 1 0 0.175383 -1.280325 1.470502 13 1 0 0.175130 1.280423 1.470461 14 1 0 -2.063807 1.149030 0.520134 15 1 0 -1.446763 -1.132947 -1.136455 16 1 0 0.112515 -2.466042 0.157508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542009 0.000000 3 C 2.576522 1.541881 0.000000 4 C 2.878748 2.494551 1.502811 0.000000 5 C 2.494540 2.878762 2.440909 1.338821 0.000000 6 C 1.541880 2.576519 2.763320 2.440907 1.502811 7 H 1.104667 2.182805 3.328785 3.861334 3.439846 8 H 2.172423 1.107187 2.166714 2.864569 3.352470 9 H 3.518224 2.184617 1.104667 2.169691 3.363150 10 H 3.901794 3.359867 2.222473 1.082624 2.142174 11 H 3.359855 3.901812 3.462907 2.142175 1.082623 12 H 2.182104 2.951300 2.882755 2.831234 2.141848 13 H 2.951333 2.182103 1.110923 2.141845 2.831235 14 H 2.182805 1.104667 2.174653 3.439846 3.861323 15 H 1.107188 2.172424 3.309847 3.352406 2.864522 16 H 2.184618 3.518228 3.853478 3.363150 2.169692 6 7 8 9 10 6 C 0.000000 7 H 2.174655 0.000000 8 H 3.309880 2.886566 0.000000 9 H 3.853477 4.235198 2.425433 0.000000 10 H 3.462906 4.914363 3.498253 2.419798 0.000000 11 H 2.222474 4.276069 4.244997 4.294507 2.552124 12 H 1.110923 2.435848 3.905236 3.970351 3.845213 13 H 2.882768 3.437955 3.073965 1.770263 2.872331 14 H 3.328747 2.298526 1.767722 2.569090 4.276080 15 H 2.166713 1.767722 2.265590 4.129979 4.244919 16 H 1.104667 2.569070 4.130026 4.932112 4.294507 11 12 13 14 15 11 H 0.000000 12 H 2.872340 0.000000 13 H 3.845211 2.560748 0.000000 14 H 4.914357 3.437868 2.435821 0.000000 15 H 3.498203 3.073972 3.905241 2.886599 0.000000 16 H 2.419800 1.770263 3.970361 4.235165 2.425454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537109 4.6108825 2.6477729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651610928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115128834170E-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=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330550 -0.000039054 0.000744056 2 6 -0.000330423 0.000038944 0.000743900 3 6 -0.000091526 0.001208969 -0.001582265 4 6 0.000468536 0.000068304 0.000958682 5 6 0.000468471 -0.000068104 0.000958551 6 6 -0.000091267 -0.001209040 -0.001582280 7 1 0.000084737 0.000031125 0.000149615 8 1 -0.000185214 -0.000036420 0.000150440 9 1 -0.000031436 -0.000160764 -0.000394995 10 1 0.000090788 -0.000069879 0.000268523 11 1 0.000090770 0.000069905 0.000268487 12 1 -0.000005392 -0.000418042 -0.000293874 13 1 -0.000005499 0.000418032 -0.000293889 14 1 0.000084735 -0.000031081 0.000149580 15 1 -0.000185262 0.000036366 0.000150476 16 1 -0.000031466 0.000160739 -0.000395007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582280 RMS 0.000516357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045031841 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94898 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242380 -0.770941 -0.104689 2 6 0 -1.242554 0.770671 -0.104681 3 6 0 0.091974 1.390850 0.353772 4 6 0 1.251102 0.669375 -0.272610 5 6 0 1.251248 -0.669117 -0.272585 6 6 0 0.092270 -1.390818 0.353816 7 1 0 -2.059039 -1.147500 0.537445 8 1 0 -1.466556 1.130529 -1.127686 9 1 0 0.108976 2.469938 0.115679 10 1 0 2.039684 1.272929 -0.705130 11 1 0 2.039960 -1.272517 -0.705081 12 1 0 0.176063 -1.318364 1.459303 13 1 0 0.175801 1.318462 1.459261 14 1 0 -2.059269 1.147038 0.537495 15 1 0 -1.466252 -1.130840 -1.127709 16 1 0 0.109508 -2.469913 0.115769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541612 0.000000 3 C 2.581478 1.541352 0.000000 4 C 2.884469 2.501357 1.502152 0.000000 5 C 2.501347 2.884481 2.445343 1.338492 0.000000 6 C 1.541352 2.581474 2.781668 2.445342 1.502152 7 H 1.105018 2.181365 3.332238 3.861898 3.441365 8 H 2.170798 1.107346 2.165987 2.886085 3.369923 9 H 3.518242 2.182362 1.105174 2.167314 3.362916 10 H 3.912784 3.374298 2.220080 1.083149 2.140156 11 H 3.374286 3.912800 3.465450 2.140157 1.083149 12 H 2.181221 2.970284 2.927304 2.847163 2.139388 13 H 2.970317 2.181220 1.111023 2.139385 2.847165 14 H 2.181365 1.105018 2.172796 3.441365 3.861887 15 H 1.107346 2.170799 3.313876 3.369863 2.886041 16 H 2.182363 3.518246 3.868131 3.362916 2.167315 6 7 8 9 10 6 C 0.000000 7 H 2.172798 0.000000 8 H 3.313906 2.883247 0.000000 9 H 3.868130 4.238400 2.412939 0.000000 10 H 3.465449 4.919552 3.534480 2.415407 0.000000 11 H 2.220081 4.285008 4.271871 4.290492 2.545446 12 H 1.111023 2.423777 3.922727 4.020082 3.856508 13 H 2.927317 3.453291 3.070008 1.770756 2.856698 14 H 3.332202 2.294538 1.767600 2.574739 4.285018 15 H 2.165986 1.767600 2.261368 4.122252 4.271798 16 H 1.105174 2.574719 4.122297 4.939851 4.290492 11 12 13 14 15 11 H 0.000000 12 H 2.856707 0.000000 13 H 3.856506 2.636826 0.000000 14 H 4.919545 3.453208 2.423752 0.000000 15 H 3.534432 3.070015 3.922732 2.883279 0.000000 16 H 2.415409 1.770756 4.020093 4.238369 2.412959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416804 4.6071120 2.6283927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490647082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = -0.146053240638E-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=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=5.05D-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=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199853 -0.000050507 0.000507495 2 6 -0.000199789 0.000050450 0.000507393 3 6 -0.000049964 0.000808018 -0.001062066 4 6 0.000290350 0.000077389 0.000666168 5 6 0.000290328 -0.000077269 0.000666088 6 6 -0.000049788 -0.000808067 -0.001062073 7 1 0.000074944 0.000024367 0.000090681 8 1 -0.000117998 -0.000028759 0.000126581 9 1 -0.000019755 -0.000186925 -0.000253087 10 1 0.000031697 -0.000056932 0.000197019 11 1 0.000031688 0.000056942 0.000196996 12 1 -0.000009449 -0.000290442 -0.000272681 13 1 -0.000009524 0.000290429 -0.000272690 14 1 0.000074936 -0.000024331 0.000090663 15 1 -0.000118027 0.000028728 0.000126611 16 1 -0.000019795 0.000186911 -0.000253099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062073 RMS 0.000351416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066029132 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21030 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245112 -0.770756 -0.098561 2 6 0 -1.245286 0.770485 -0.098554 3 6 0 0.091014 1.399775 0.340250 4 6 0 1.254949 0.669211 -0.264802 5 6 0 1.255094 -0.668952 -0.264778 6 6 0 0.091312 -1.399744 0.340294 7 1 0 -2.054121 -1.145549 0.554760 8 1 0 -1.485828 1.128467 -1.118629 9 1 0 0.106079 2.472738 0.073738 10 1 0 2.054478 1.269722 -0.682493 11 1 0 2.054753 -1.269305 -0.682446 12 1 0 0.176665 -1.356703 1.447309 13 1 0 0.176393 1.356801 1.447266 14 1 0 -2.054350 1.145089 0.554806 15 1 0 -1.485528 -1.128783 -1.118650 16 1 0 0.106612 -2.472714 0.073828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541241 0.000000 3 C 2.586309 1.540861 0.000000 4 C 2.889887 2.507802 1.501518 0.000000 5 C 2.507793 2.889898 2.449648 1.338163 0.000000 6 C 1.540860 2.586306 2.799519 2.449646 1.501518 7 H 1.105347 2.179958 3.335610 3.861992 3.442338 8 H 2.169223 1.107504 2.165264 2.907197 3.387098 9 H 3.517905 2.180260 1.105669 2.164999 3.362297 10 H 3.923241 3.388018 2.217681 1.083663 2.138213 11 H 3.388006 3.923255 3.467877 2.138213 1.083663 12 H 2.180481 2.989408 2.971714 2.863275 2.137113 13 H 2.989440 2.180480 1.111134 2.137110 2.863278 14 H 2.179958 1.105347 2.171057 3.442337 3.861980 15 H 1.107504 2.169224 3.317753 3.387042 2.907155 16 H 2.180261 3.517909 3.881675 3.362297 2.165000 6 7 8 9 10 6 C 0.000000 7 H 2.171059 0.000000 8 H 3.317782 2.879988 0.000000 9 H 3.881673 4.241443 2.400619 0.000000 10 H 3.467875 4.923912 3.569865 2.411512 0.000000 11 H 2.217682 4.292883 4.298288 4.286260 2.539026 12 H 1.111134 2.411978 3.940049 4.068942 3.867860 13 H 2.971727 3.468935 3.065767 1.771112 2.840890 14 H 3.335575 2.290638 1.767450 2.580995 4.292891 15 H 2.165263 1.767450 2.257250 4.114117 4.298220 16 H 1.105669 2.580975 4.114161 4.945452 4.286261 11 12 13 14 15 11 H 0.000000 12 H 2.840899 0.000000 13 H 3.867860 2.713504 0.000000 14 H 4.923903 3.468855 2.411954 0.000000 15 H 3.569819 3.065775 3.940055 2.880019 0.000000 16 H 2.411514 1.771112 4.068954 4.241415 2.400638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296560 4.6038764 2.6098624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376205833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = -0.165858211943E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-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=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086640 -0.000060596 0.000298373 2 6 -0.000086618 0.000060569 0.000298327 3 6 -0.000013794 0.000482476 -0.000597158 4 6 0.000135027 0.000085674 0.000405755 5 6 0.000135029 -0.000085613 0.000405717 6 6 -0.000013695 -0.000482500 -0.000597157 7 1 0.000063703 0.000018458 0.000039117 8 1 -0.000058698 -0.000022303 0.000102826 9 1 -0.000009903 -0.000206421 -0.000126877 10 1 -0.000016757 -0.000045908 0.000130968 11 1 -0.000016761 0.000045905 0.000130957 12 1 -0.000012939 -0.000177213 -0.000252957 13 1 -0.000012985 0.000177200 -0.000252962 14 1 0.000063694 -0.000018433 0.000039111 15 1 -0.000058715 0.000022290 0.000102848 16 1 -0.000009949 0.000206415 -0.000126887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597158 RMS 0.000211572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109187806 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47164 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247631 -0.770588 -0.092408 2 6 0 -1.247804 0.770317 -0.092402 3 6 0 0.090078 1.408506 0.326674 4 6 0 1.258559 0.669049 -0.256905 5 6 0 1.258704 -0.668789 -0.256881 6 6 0 0.090378 -1.408475 0.326718 7 1 0 -2.048824 -1.143633 0.571973 8 1 0 -1.504795 1.126438 -1.109287 9 1 0 0.103305 2.474487 0.031586 10 1 0 2.068555 1.266612 -0.659704 11 1 0 2.068829 -1.266191 -0.659658 12 1 0 0.177181 -1.395412 1.434492 13 1 0 0.176900 1.395510 1.434447 14 1 0 -2.049052 1.143176 0.572017 15 1 0 -1.504497 -1.126760 -1.109308 16 1 0 0.103838 -2.474466 0.031677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540906 0.000000 3 C 2.591051 1.540402 0.000000 4 C 2.894928 2.513797 1.500903 0.000000 5 C 2.513788 2.894938 2.453849 1.337838 0.000000 6 C 1.540401 2.591048 2.816981 2.453848 1.500903 7 H 1.105656 2.178585 3.338935 3.861559 3.442705 8 H 2.167692 1.107666 2.164525 2.927779 3.403875 9 H 3.517232 2.178316 1.106150 2.162741 3.361301 10 H 3.933078 3.400938 2.215276 1.084168 2.136329 11 H 3.400927 3.933091 3.470203 2.136329 1.084168 12 H 2.179890 3.008716 3.016090 2.879618 2.135045 13 H 3.008747 2.179889 1.111246 2.135043 2.879622 14 H 2.178585 1.105656 2.169440 3.442703 3.861547 15 H 1.107666 2.167693 3.321488 3.403821 2.927738 16 H 2.178317 3.517236 3.894186 3.361302 2.162742 6 7 8 9 10 6 C 0.000000 7 H 2.169442 0.000000 8 H 3.321517 2.876774 0.000000 9 H 3.894184 4.244346 2.388475 0.000000 10 H 3.470202 4.927385 3.604248 2.408122 0.000000 11 H 2.215276 4.299651 4.324076 4.281796 2.532804 12 H 1.111246 2.400507 3.957220 4.117004 3.879346 13 H 3.016104 3.484962 3.061223 1.771335 2.824968 14 H 3.338901 2.286810 1.767280 2.587875 4.299658 15 H 2.164524 1.767281 2.253198 4.105563 4.324011 16 H 1.106150 2.587855 4.105608 4.948954 4.281797 11 12 13 14 15 11 H 0.000000 12 H 2.824977 0.000000 13 H 3.879346 2.790922 0.000000 14 H 4.927375 3.484883 2.400484 0.000000 15 H 3.604204 3.061231 3.957225 2.876804 0.000000 16 H 2.408124 1.771335 4.117016 4.244319 2.388494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174284 4.6014120 2.5921888 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308947684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = -0.175964524519E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-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=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001485 -0.000068615 0.000115770 2 6 0.000001477 0.000068612 0.000115774 3 6 0.000016440 0.000211429 -0.000190211 4 6 0.000011176 0.000093015 0.000175626 5 6 0.000011194 -0.000093001 0.000175623 6 6 0.000016479 -0.000211426 -0.000190204 7 1 0.000052043 0.000013424 -0.000005024 8 1 -0.000008356 -0.000016730 0.000080577 9 1 -0.000001775 -0.000219739 -0.000015102 10 1 -0.000055127 -0.000036445 0.000072235 11 1 -0.000055131 0.000036432 0.000072229 12 1 -0.000015868 -0.000075262 -0.000233868 13 1 -0.000015889 0.000075250 -0.000233876 14 1 0.000052040 -0.000013410 -0.000005022 15 1 -0.000008362 0.000016732 0.000080583 16 1 -0.000001825 0.000219734 -0.000015110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233876 RMS 0.000105545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228055902 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73299 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499247 -0.683733 -0.256241 2 6 0 -1.499366 0.683410 -0.256214 3 6 0 0.370170 1.415204 0.518493 4 6 0 1.231846 0.711491 -0.278598 5 6 0 1.232101 -0.711290 -0.278568 6 6 0 0.370497 -1.415091 0.518525 7 1 0 -2.000205 -1.249881 0.519445 8 1 0 -1.309721 1.245710 -1.162983 9 1 0 0.244427 2.483939 0.408416 10 1 0 1.814466 1.220491 -1.046430 11 1 0 1.814770 -1.220042 -1.046517 12 1 0 0.024279 -1.036343 1.475530 13 1 0 0.024065 1.036608 1.475587 14 1 0 -2.000406 1.249406 0.519539 15 1 0 -1.309308 -1.245940 -1.163007 16 1 0 0.244811 -2.483838 0.408617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367143 0.000000 3 C 2.915556 2.151943 0.000000 4 C 3.066923 2.731448 1.368595 0.000000 5 C 2.731578 3.067018 2.429035 1.422781 0.000000 6 C 2.151997 2.915530 2.830295 2.428925 1.368596 7 H 1.083131 2.142452 3.566701 3.863937 3.372641 8 H 2.140292 1.083687 2.382882 2.743554 3.327597 9 H 3.676454 2.593155 1.081722 2.142091 3.414226 10 H 3.902712 3.448823 2.138432 1.089997 2.158829 11 H 3.448895 3.902718 3.388311 2.158778 1.089990 12 H 2.333345 2.877148 2.654363 2.755015 2.154380 13 H 2.877374 2.333393 1.085887 2.154437 2.755278 14 H 2.142434 1.083137 2.376367 3.372510 3.863988 15 H 1.083687 2.140277 3.567881 3.327338 2.743510 16 H 2.593098 3.676359 3.902604 3.414181 2.142170 6 7 8 9 10 6 C 0.000000 7 H 2.376452 0.000000 8 H 3.567978 3.087930 0.000000 9 H 3.902621 4.357994 2.533355 0.000000 10 H 3.388278 4.806914 3.126462 2.485538 0.000000 11 H 2.138534 4.123975 3.981952 4.278117 2.440533 12 H 1.085899 2.249052 3.734846 3.685049 3.828623 13 H 2.654583 3.199986 2.963910 1.811679 3.098373 14 H 3.566613 2.499287 1.818775 2.564312 4.123875 15 H 2.382836 1.818791 2.491650 4.335373 3.981814 16 H 1.081710 2.564183 4.335439 4.967777 4.278205 11 12 13 14 15 11 H 0.000000 12 H 3.098440 0.000000 13 H 3.828851 2.072951 0.000000 14 H 4.806899 3.199674 2.248954 0.000000 15 H 3.126357 2.963826 3.734981 3.087933 0.000000 16 H 2.485834 1.811679 3.685199 4.357800 2.533315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3832711 3.8274207 2.4373276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9248111688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000870 0.000007 -0.002915 Rot= 0.999999 0.000000 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111875593344 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010444709 0.002414188 -0.004166035 2 6 -0.010461117 -0.002413044 -0.004160797 3 6 0.010095958 0.003808698 0.003811901 4 6 -0.000128635 0.002594804 0.000645070 5 6 -0.000166924 -0.002577830 0.000629773 6 6 0.010097140 -0.003804589 0.003818328 7 1 0.000454619 -0.000020177 0.000059500 8 1 0.000369586 0.000019649 0.000293083 9 1 0.000415689 0.000210906 0.000284772 10 1 -0.000237691 -0.000176568 -0.000306348 11 1 -0.000234488 0.000164558 -0.000294693 12 1 -0.000497452 0.000064241 -0.000621563 13 1 -0.000499469 -0.000071672 -0.000623875 14 1 0.000451945 0.000020836 0.000058257 15 1 0.000360893 -0.000021334 0.000291675 16 1 0.000424656 -0.000212666 0.000280952 ------------------------------------------------------------------- Cartesian Forces: Max 0.010461117 RMS 0.003366953 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 = 0.000022170 at pt 20 Maximum DWI gradient std dev = 0.033371470 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.26116 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516549 -0.678699 -0.263113 2 6 0 -1.516687 0.678375 -0.263083 3 6 0 0.387327 1.421276 0.524209 4 6 0 1.231308 0.716157 -0.277204 5 6 0 1.231514 -0.715933 -0.277183 6 6 0 0.387651 -1.421165 0.524251 7 1 0 -1.993640 -1.251949 0.522050 8 1 0 -1.302934 1.247766 -1.159787 9 1 0 0.253712 2.488684 0.414182 10 1 0 1.810611 1.217781 -1.052601 11 1 0 1.810949 -1.217437 -1.052551 12 1 0 0.014051 -1.034354 1.467269 13 1 0 0.013832 1.034505 1.467283 14 1 0 -1.993886 1.251483 0.522120 15 1 0 -1.302620 -1.248006 -1.159826 16 1 0 0.254216 -2.488602 0.414329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357073 0.000000 3 C 2.941855 2.190205 0.000000 4 C 3.081645 2.748291 1.360793 0.000000 5 C 2.748351 3.081705 2.433628 1.432091 0.000000 6 C 2.190246 2.941848 2.842442 2.433564 1.360791 7 H 1.082919 2.137771 3.579824 3.861675 3.365665 8 H 2.135631 1.083502 2.392264 2.735679 3.325437 9 H 3.691187 2.621110 1.081350 2.139055 3.421060 10 H 3.910233 3.461967 2.133888 1.090165 2.162378 11 H 3.462036 3.910310 3.387577 2.162391 1.090159 12 H 2.337402 2.875885 2.656843 2.754849 2.150981 13 H 2.876005 2.337409 1.085578 2.151006 2.754986 14 H 2.137766 1.082920 2.387260 3.365616 3.861712 15 H 1.083499 2.135630 3.580078 3.325320 2.735689 16 H 2.621123 3.691168 3.913686 3.421024 2.139077 6 7 8 9 10 6 C 0.000000 7 H 2.387297 0.000000 8 H 3.580120 3.090991 0.000000 9 H 3.913691 4.365153 2.537794 0.000000 10 H 3.387523 4.801189 3.115534 2.488088 0.000000 11 H 2.133913 4.117700 3.973033 4.279208 2.435218 12 H 1.085580 2.229710 3.720745 3.684864 3.827465 13 H 2.656947 3.186107 2.946328 1.811408 3.100294 14 H 3.579773 2.503432 1.818307 2.567881 4.117655 15 H 2.392303 1.818304 2.495772 4.343100 3.972885 16 H 1.081345 2.567834 4.343155 4.977285 4.279196 11 12 13 14 15 11 H 0.000000 12 H 3.100300 0.000000 13 H 3.827589 2.068859 0.000000 14 H 4.801242 3.185933 2.229651 0.000000 15 H 3.115566 2.946336 3.720834 3.090993 0.000000 16 H 2.488174 1.811408 3.684939 4.365068 2.537869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605649 3.7812802 2.4149526 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7309454238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000348 -0.000005 -0.000121 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) = 0.109540488745 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016026296 0.003375869 -0.006364865 2 6 -0.016030656 -0.003379122 -0.006366379 3 6 0.015326131 0.005890307 0.005793009 4 6 -0.000025837 0.003476091 0.000851312 5 6 -0.000038985 -0.003468280 0.000853941 6 6 0.015324124 -0.005890423 0.005796322 7 1 0.000433950 -0.000088180 0.000079592 8 1 0.000380343 0.000084226 0.000286385 9 1 0.000832499 0.000402603 0.000507570 10 1 -0.000278784 -0.000220288 -0.000432097 11 1 -0.000278182 0.000219322 -0.000430902 12 1 -0.000632800 0.000050245 -0.000721754 13 1 -0.000632077 -0.000052936 -0.000723071 14 1 0.000432661 0.000088551 0.000079139 15 1 0.000379219 -0.000084716 0.000285398 16 1 0.000834691 -0.000403271 0.000506398 ------------------------------------------------------------------- Cartesian Forces: Max 0.016030656 RMS 0.005113482 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 = 0.000017227 at pt 45 Maximum DWI gradient std dev = 0.020673518 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52232 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534270 -0.674875 -0.270133 2 6 0 -1.534412 0.674547 -0.270103 3 6 0 0.404289 1.427762 0.530444 4 6 0 1.231297 0.719941 -0.276240 5 6 0 1.231494 -0.719711 -0.276216 6 6 0 0.404612 -1.427650 0.530489 7 1 0 -1.989819 -1.253756 0.523403 8 1 0 -1.298918 1.249550 -1.157531 9 1 0 0.265989 2.494311 0.421281 10 1 0 1.807588 1.215202 -1.058213 11 1 0 1.807924 -1.214862 -1.058151 12 1 0 0.006213 -1.033723 1.460012 13 1 0 0.006001 1.033847 1.460018 14 1 0 -1.990076 1.253291 0.523467 15 1 0 -1.298613 -1.249791 -1.157573 16 1 0 0.266513 -2.494233 0.421418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349422 0.000000 3 C 2.969851 2.228625 0.000000 4 C 3.097404 2.766088 1.354877 0.000000 5 C 2.766134 3.097455 2.438567 1.439652 0.000000 6 C 2.228661 2.969847 2.855412 2.438518 1.354874 7 H 1.082740 2.134338 3.594765 3.861411 3.361762 8 H 2.132200 1.083335 2.404565 2.731144 3.325310 9 H 3.709815 2.651603 1.081005 2.136994 3.427629 10 H 3.919372 3.475973 2.130320 1.090356 2.165015 11 H 3.476036 3.919451 3.387814 2.165028 1.090353 12 H 2.344198 2.878369 2.661103 2.755130 2.148116 13 H 2.878469 2.344203 1.085315 2.148133 2.755232 14 H 2.134335 1.082741 2.400724 3.361731 3.861443 15 H 1.083334 2.132200 3.594240 3.325212 2.731156 16 H 2.651627 3.709811 3.925928 3.427601 2.137009 6 7 8 9 10 6 C 0.000000 7 H 2.400747 0.000000 8 H 3.594277 3.093448 0.000000 9 H 3.925930 4.375741 2.547746 0.000000 10 H 3.387770 4.797662 3.108283 2.490292 0.000000 11 H 2.130339 4.114083 3.966821 4.280683 2.430064 12 H 1.085317 2.215806 3.710557 3.686933 3.826757 13 H 2.661180 3.177054 2.932730 1.810946 3.101627 14 H 3.594722 2.507047 1.817545 2.576898 4.114051 15 H 2.404613 1.817542 2.499341 4.354200 3.966679 16 H 1.081002 2.576862 4.354258 4.988544 4.280669 11 12 13 14 15 11 H 0.000000 12 H 3.101632 0.000000 13 H 3.826851 2.067569 0.000000 14 H 4.797719 3.176904 2.215763 0.000000 15 H 3.108324 2.932748 3.710633 3.093451 0.000000 16 H 2.490354 1.810946 3.686991 4.375677 2.547836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3351913 3.7316326 2.3907627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4972480687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000376 -0.000001 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106576512984 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.29D-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 -0.018582742 0.002842064 -0.007355252 2 6 -0.018586085 -0.002846472 -0.007356200 3 6 0.017289312 0.007002982 0.006927401 4 6 0.000425525 0.003235325 0.000643147 5 6 0.000417210 -0.003229443 0.000645853 6 6 0.017287665 -0.007002052 0.006929916 7 1 0.000204162 -0.000099181 -0.000002534 8 1 0.000179329 0.000094290 0.000199786 9 1 0.001225834 0.000539019 0.000698913 10 1 -0.000230400 -0.000234836 -0.000449455 11 1 -0.000230605 0.000234572 -0.000448537 12 1 -0.000504486 -0.000056763 -0.000663598 13 1 -0.000504041 0.000054752 -0.000664213 14 1 0.000203367 0.000099272 -0.000002930 15 1 0.000178725 -0.000094359 0.000199607 16 1 0.001227230 -0.000539169 0.000698096 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586085 RMS 0.005838003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010743 at pt 45 Maximum DWI gradient std dev = 0.011146812 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78350 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552264 -0.672142 -0.277236 2 6 0 -1.552408 0.671810 -0.277207 3 6 0 0.420988 1.434504 0.537043 4 6 0 1.231767 0.722938 -0.275626 5 6 0 1.231957 -0.722703 -0.275599 6 6 0 0.421309 -1.434391 0.537090 7 1 0 -1.989162 -1.255287 0.523362 8 1 0 -1.297952 1.251048 -1.156382 9 1 0 0.281487 2.500763 0.429779 10 1 0 1.805477 1.212710 -1.063231 11 1 0 1.805810 -1.212371 -1.063161 12 1 0 0.001082 -1.034611 1.454099 13 1 0 0.000874 1.034716 1.454098 14 1 0 -1.989427 1.254822 0.523423 15 1 0 -1.297652 -1.251289 -1.156425 16 1 0 0.282024 -2.500685 0.429908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343952 0.000000 3 C 2.999122 2.266936 0.000000 4 C 3.114014 2.784646 1.350600 0.000000 5 C 2.784681 3.114059 2.443686 1.445641 0.000000 6 C 2.266968 2.999121 2.868895 2.443649 1.350598 7 H 1.082541 2.131987 3.611646 3.863436 3.361189 8 H 2.129843 1.083150 2.419938 2.730222 3.327448 9 H 3.732270 2.684785 1.080682 2.135717 3.433902 10 H 3.929997 3.490816 2.127646 1.090569 2.166820 11 H 3.490872 3.930075 3.388854 2.166832 1.090566 12 H 2.354100 2.884896 2.667178 2.755996 2.145739 13 H 2.884982 2.354104 1.085042 2.145751 2.756073 14 H 2.131984 1.082542 2.417141 3.361171 3.863465 15 H 1.083149 2.129843 3.610407 3.327362 2.730234 16 H 2.684815 3.732275 3.939098 3.433880 2.135727 6 7 8 9 10 6 C 0.000000 7 H 2.417155 0.000000 8 H 3.610442 3.095323 0.000000 9 H 3.939099 4.390047 2.563654 0.000000 10 H 3.388819 4.796620 3.105063 2.492128 0.000000 11 H 2.127660 4.113479 3.963642 4.282498 2.425081 12 H 1.085044 2.208175 3.704907 3.691440 3.826649 13 H 2.667238 3.173425 2.923758 1.810323 3.102454 14 H 3.611607 2.510109 1.816562 2.591947 4.113458 15 H 2.419990 1.816559 2.502336 4.368937 3.963506 16 H 1.080680 2.591917 4.368997 5.001447 4.282484 11 12 13 14 15 11 H 0.000000 12 H 3.102457 0.000000 13 H 3.826720 2.069327 0.000000 14 H 4.796677 3.173293 2.208145 0.000000 15 H 3.105107 2.923781 3.704972 3.095325 0.000000 16 H 2.492173 1.810322 3.691486 4.389996 2.563751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078398 3.6791202 2.3651073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2269377880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103393850360 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019258544 0.002085362 -0.007593597 2 6 -0.019261100 -0.002090032 -0.007594487 3 6 0.017518487 0.007286611 0.007297070 4 6 0.000811361 0.002656356 0.000420475 5 6 0.000805681 -0.002651824 0.000423146 6 6 0.017517367 -0.007284929 0.007298872 7 1 -0.000078505 -0.000093566 -0.000105772 8 1 -0.000077631 0.000087153 0.000088127 9 1 0.001538301 0.000615710 0.000828958 10 1 -0.000155377 -0.000227793 -0.000408539 11 1 -0.000155738 0.000227748 -0.000408084 12 1 -0.000293473 -0.000181476 -0.000528054 13 1 -0.000293122 0.000180032 -0.000528481 14 1 -0.000079059 0.000093550 -0.000106037 15 1 -0.000077877 -0.000087249 0.000088038 16 1 0.001539229 -0.000615653 0.000828365 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261100 RMS 0.005979781 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007655122 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04470 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570373 -0.670199 -0.284355 2 6 0 -1.570520 0.669862 -0.284326 3 6 0 0.437411 1.441282 0.543807 4 6 0 1.232587 0.725300 -0.275231 5 6 0 1.232773 -0.725061 -0.275202 6 6 0 0.437732 -1.441168 0.543855 7 1 0 -1.991501 -1.256583 0.522035 8 1 0 -1.299863 1.252296 -1.156295 9 1 0 0.299990 2.507812 0.439432 10 1 0 1.804196 1.210317 -1.067615 11 1 0 1.804525 -1.209978 -1.067541 12 1 0 -0.001534 -1.036932 1.449586 13 1 0 -0.001738 1.037023 1.449582 14 1 0 -1.991771 1.256117 0.522093 15 1 0 -1.299564 -1.252538 -1.156338 16 1 0 0.300536 -2.507732 0.439555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340061 0.000000 3 C 3.029093 2.304925 0.000000 4 C 3.131148 2.803670 1.347501 0.000000 5 C 2.803698 3.131189 2.448758 1.450360 0.000000 6 C 2.304954 3.029094 2.882451 2.448730 1.347500 7 H 1.082340 2.130407 3.630229 3.867588 3.363636 8 H 2.128248 1.082965 2.438069 2.732636 3.331742 9 H 3.757908 2.720421 1.080399 2.134907 3.439803 10 H 3.941770 3.506328 2.125588 1.090803 2.167978 11 H 3.506377 3.941846 3.390372 2.167987 1.090801 12 H 2.366918 2.895050 2.674819 2.757446 2.143751 13 H 2.895126 2.366922 1.084761 2.143760 2.757505 14 H 2.130405 1.082340 2.436326 3.363626 3.867613 15 H 1.082964 2.128249 3.628256 3.331664 2.732648 16 H 2.720455 3.757919 3.952761 3.439786 2.134914 6 7 8 9 10 6 C 0.000000 7 H 2.436333 0.000000 8 H 3.628291 3.096712 0.000000 9 H 3.952761 4.407768 2.584994 0.000000 10 H 3.390344 4.797905 3.105609 2.493455 0.000000 11 H 2.125599 4.115669 3.963318 4.284455 2.420295 12 H 1.084762 2.206483 3.703625 3.698180 3.827151 13 H 2.674865 3.174921 2.919257 1.809603 3.102854 14 H 3.630194 2.512700 1.815417 2.612612 4.115657 15 H 2.438122 1.815415 2.504833 4.386945 3.963187 16 H 1.080398 2.612587 4.387006 5.015543 4.284442 11 12 13 14 15 11 H 0.000000 12 H 3.102857 0.000000 13 H 3.827206 2.073955 0.000000 14 H 4.797961 3.174801 2.206461 0.000000 15 H 3.105650 2.919282 3.703682 3.096713 0.000000 16 H 2.493488 1.809602 3.698217 4.407726 2.585094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2796898 3.6248231 2.3385768 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9299628911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000421 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) = 0.100213764410 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.26D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018867982 0.001444531 -0.007403397 2 6 -0.018870026 -0.001449137 -0.007404143 3 6 0.016865682 0.007041875 0.007167111 4 6 0.001066309 0.002059043 0.000274005 5 6 0.001062237 -0.002055529 0.000276280 6 6 0.016864982 -0.007039753 0.007168449 7 1 -0.000331750 -0.000081972 -0.000197032 8 1 -0.000309445 0.000074178 -0.000014578 9 1 0.001750611 0.000639022 0.000896383 10 1 -0.000082537 -0.000211455 -0.000345999 11 1 -0.000082929 0.000211484 -0.000345760 12 1 -0.000087483 -0.000289459 -0.000377553 13 1 -0.000087238 0.000288415 -0.000377865 14 1 -0.000332159 0.000081879 -0.000197219 15 1 -0.000309536 -0.000074301 -0.000014620 16 1 0.001751265 -0.000638820 0.000895938 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870026 RMS 0.005804876 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= -0.0001467463 Current lowest Hessian eigenvalue = 0.0000208871 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003504 at pt 34 Maximum DWI gradient std dev = 0.005489808 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30594 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588506 -0.668804 -0.291443 2 6 0 -1.588654 0.668463 -0.291416 3 6 0 0.453572 1.447944 0.550597 4 6 0 1.233664 0.727160 -0.274955 5 6 0 1.233846 -0.726918 -0.274924 6 6 0 0.453892 -1.447828 0.550646 7 1 0 -1.996512 -1.257685 0.519597 8 1 0 -1.304307 1.253334 -1.157157 9 1 0 0.321133 2.515224 0.449954 10 1 0 1.803633 1.208017 -1.071392 11 1 0 1.803957 -1.207678 -1.071316 12 1 0 -0.001960 -1.040518 1.446402 13 1 0 -0.002162 1.040598 1.446394 14 1 0 -1.996787 1.257218 0.519653 15 1 0 -1.304009 -1.253577 -1.157201 16 1 0 0.321686 -2.515142 0.450072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337266 0.000000 3 C 3.059368 2.342491 0.000000 4 C 3.148592 2.822976 1.345217 0.000000 5 C 2.822998 3.148629 2.453638 1.454079 0.000000 6 C 2.342516 3.059370 2.895772 2.453617 1.345216 7 H 1.082144 2.129351 3.650247 3.873624 3.368708 8 H 2.127168 1.082791 2.458543 2.737962 3.337956 9 H 3.786083 2.758159 1.080164 2.134333 3.445284 10 H 3.954413 3.522370 2.123929 1.091054 2.168638 11 H 3.522412 3.954485 3.392119 2.168645 1.091052 12 H 2.382310 2.908302 2.683732 2.759442 2.142084 13 H 2.908371 2.382315 1.084471 2.142091 2.759487 14 H 2.129350 1.082144 2.457964 3.368705 3.873646 15 H 1.082790 2.127168 3.647449 3.337883 2.737972 16 H 2.758195 3.786098 3.966554 3.445271 2.134338 6 7 8 9 10 6 C 0.000000 7 H 2.457966 0.000000 8 H 3.647482 3.097720 0.000000 9 H 3.966553 4.428450 2.610982 0.000000 10 H 3.392097 4.801253 3.109453 2.494210 0.000000 11 H 2.123937 4.120324 3.965507 4.286377 2.415695 12 H 1.084472 2.210060 3.706262 3.706831 3.828231 13 H 2.683768 3.180957 2.918787 1.808850 3.102929 14 H 3.650213 2.514903 1.814176 2.638217 4.120319 15 H 2.458595 1.814174 2.506911 4.407709 3.965381 16 H 1.080163 2.638195 4.407771 5.030366 4.286365 11 12 13 14 15 11 H 0.000000 12 H 3.102931 0.000000 13 H 3.828273 2.081116 0.000000 14 H 4.801306 3.180847 2.210046 0.000000 15 H 3.109491 2.918813 3.706313 3.097720 0.000000 16 H 2.494235 1.808849 3.706861 4.428414 2.611083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516090 3.5695663 2.3116091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6149018110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000435 0.000000 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) = 0.971536460778E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=4.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017906859 0.000982510 -0.006983147 2 6 -0.017908508 -0.000986885 -0.006983749 3 6 0.015788565 0.006504372 0.006750672 4 6 0.001211545 0.001551033 0.000203628 5 6 0.001208558 -0.001548321 0.000205427 6 6 0.015788186 -0.006502029 0.006751679 7 1 -0.000524971 -0.000069402 -0.000263065 8 1 -0.000484221 0.000060501 -0.000095039 9 1 0.001863679 0.000621077 0.000909951 10 1 -0.000023232 -0.000192082 -0.000281517 11 1 -0.000023598 0.000192137 -0.000281395 12 1 0.000078039 -0.000367133 -0.000242285 13 1 0.000078194 0.000366391 -0.000242521 14 1 -0.000525288 0.000069260 -0.000263197 15 1 -0.000484241 -0.000060646 -0.000095059 16 1 0.001864153 -0.000620783 0.000909617 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908508 RMS 0.005466085 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004117218 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56720 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606619 -0.667783 -0.298476 2 6 0 -1.606769 0.667438 -0.298449 3 6 0 0.469494 1.454394 0.557330 4 6 0 1.234942 0.728630 -0.274728 5 6 0 1.235122 -0.728386 -0.274695 6 6 0 0.469814 -1.454275 0.557380 7 1 0 -2.003819 -1.258629 0.516245 8 1 0 -1.310877 1.254198 -1.158829 9 1 0 0.344473 2.522784 0.461060 10 1 0 1.803666 1.205798 -1.074627 11 1 0 1.803985 -1.205458 -1.074550 12 1 0 -0.000562 -1.045161 1.444402 13 1 0 -0.000762 1.045233 1.444393 14 1 0 -2.004097 1.258160 0.516299 15 1 0 -1.310579 -1.254443 -1.158873 16 1 0 0.345030 -2.522697 0.461175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335221 0.000000 3 C 3.089706 2.379606 0.000000 4 C 3.166229 2.842469 1.343489 0.000000 5 C 2.842487 3.166265 2.458247 1.457016 0.000000 6 C 2.379628 3.089709 2.908669 2.458231 1.343489 7 H 1.081959 2.128640 3.671438 3.881290 3.376016 8 H 2.126425 1.082633 2.480927 2.745734 3.345810 9 H 3.816199 2.797590 1.079979 2.133848 3.450318 10 H 3.967715 3.538834 2.122521 1.091317 2.168916 11 H 3.538871 3.967785 3.393922 2.168922 1.091316 12 H 2.399887 2.924111 2.693627 2.761922 2.140691 13 H 2.924174 2.399892 1.084174 2.140696 2.761955 14 H 2.128639 1.081959 2.481702 3.376019 3.881311 15 H 1.082633 2.126426 3.667671 3.345740 2.745742 16 H 2.797626 3.816217 3.980200 3.450308 2.133852 6 7 8 9 10 6 C 0.000000 7 H 2.481699 0.000000 8 H 3.667705 3.098442 0.000000 9 H 3.980199 4.451584 2.640745 0.000000 10 H 3.393905 4.806372 3.116057 2.494400 0.000000 11 H 2.122527 4.127085 3.969809 4.288130 2.411256 12 H 1.084175 2.218126 3.712249 3.717020 3.829825 13 H 2.693654 3.190842 2.921785 1.808116 3.102773 14 H 3.671406 2.516788 1.812905 2.667978 4.127087 15 H 2.480979 1.812903 2.508642 4.430669 3.969686 16 H 1.079978 2.667957 4.430732 5.045481 4.288121 11 12 13 14 15 11 H 0.000000 12 H 3.102774 0.000000 13 H 3.829856 2.090394 0.000000 14 H 4.806423 3.190739 2.218117 0.000000 15 H 3.116091 2.921812 3.712294 3.098442 0.000000 16 H 2.494418 1.808116 3.717044 4.451552 2.640846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2241751 3.5139234 2.2844992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2884118129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942754914217E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.90D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016665952 0.000667262 -0.006450691 2 6 -0.016667272 -0.000671321 -0.006451163 3 6 0.014527748 0.005833663 0.006194390 4 6 0.001286606 0.001149618 0.000184427 5 6 0.001284385 -0.001147537 0.000185769 6 6 0.014527602 -0.005831245 0.006195155 7 1 -0.000655333 -0.000057532 -0.000302815 8 1 -0.000598165 0.000048000 -0.000151084 9 1 0.001889840 0.000574786 0.000882562 10 1 0.000020242 -0.000172476 -0.000224239 11 1 0.000019923 0.000172534 -0.000224185 12 1 0.000196925 -0.000412950 -0.000133124 13 1 0.000197006 0.000412434 -0.000133305 14 1 -0.000655585 0.000057358 -0.000302915 15 1 -0.000598154 -0.000048160 -0.000151098 16 1 0.001890184 -0.000574435 0.000882315 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667272 RMS 0.005050521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251456 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82848 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624707 -0.667020 -0.305441 2 6 0 -1.624858 0.666670 -0.305414 3 6 0 0.485208 1.460577 0.563962 4 6 0 1.236400 0.729794 -0.274502 5 6 0 1.236577 -0.729548 -0.274468 6 6 0 0.485528 -1.460455 0.564013 7 1 0 -2.013070 -1.259439 0.512166 8 1 0 -1.319184 1.254919 -1.161170 9 1 0 0.369546 2.530303 0.472499 10 1 0 1.804182 1.203647 -1.077405 11 1 0 1.804498 -1.203306 -1.077328 12 1 0 0.002333 -1.050648 1.443425 13 1 0 0.002134 1.050714 1.443413 14 1 0 -2.013351 1.258967 0.512219 15 1 0 -1.318886 -1.255166 -1.161214 16 1 0 0.370108 -2.530212 0.472611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333690 0.000000 3 C 3.119980 2.416295 0.000000 4 C 3.184020 2.862121 1.342145 0.000000 5 C 2.862135 3.184053 2.462553 1.459342 0.000000 6 C 2.416316 3.119983 2.921032 2.462541 1.342145 7 H 1.081788 2.128154 3.693584 3.890366 3.385231 8 H 2.125903 1.082493 2.504837 2.755530 3.355035 9 H 3.847741 2.838297 1.079842 2.133373 3.454900 10 H 3.981533 3.555647 2.121271 1.091589 2.168899 11 H 3.555680 3.981601 3.395678 2.168903 1.091588 12 H 2.419289 2.942001 2.704233 2.764808 2.139537 13 H 2.942059 2.419295 1.083874 2.139540 2.764832 14 H 2.128154 1.081788 2.507214 3.385238 3.890386 15 H 1.082493 2.125904 3.688665 3.354968 2.755537 16 H 2.838333 3.847762 3.993494 3.454893 2.133375 6 7 8 9 10 6 C 0.000000 7 H 2.507207 0.000000 8 H 3.688699 3.098955 0.000000 9 H 3.993492 4.476671 2.673442 0.000000 10 H 3.395665 4.812997 3.124909 2.494073 0.000000 11 H 2.121275 4.135634 3.975838 4.289626 2.406953 12 H 1.083874 2.229952 3.721016 3.728372 3.831852 13 H 2.704253 3.203916 2.927701 1.807442 3.102465 14 H 3.693554 2.518406 1.811660 2.701124 4.135640 15 H 2.504888 1.811659 2.510085 4.455289 3.975718 16 H 1.079841 2.701105 4.455352 5.060516 4.289618 11 12 13 14 15 11 H 0.000000 12 H 3.102466 0.000000 13 H 3.831874 2.101363 0.000000 14 H 4.813047 3.203818 2.229949 0.000000 15 H 3.124940 2.927728 3.721056 3.098956 0.000000 16 H 2.494087 1.807442 3.728391 4.476642 2.673542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977399 3.4582561 2.2574269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9552406355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916104729191E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015311949 0.000455080 -0.005874397 2 6 -0.015312999 -0.000458793 -0.005874758 3 6 0.013211145 0.005125332 0.005586958 4 6 0.001322951 0.000843541 0.000193779 5 6 0.001321296 -0.000841958 0.000194720 6 6 0.013211162 -0.005122934 0.005587540 7 1 -0.000731803 -0.000046759 -0.000320605 8 1 -0.000659890 0.000037233 -0.000185521 9 1 0.001845982 0.000511520 0.000827056 10 1 0.000049417 -0.000153676 -0.000177135 11 1 0.000049151 0.000153730 -0.000177120 12 1 0.000275579 -0.000430781 -0.000050523 13 1 0.000275604 0.000430437 -0.000050662 14 1 -0.000732007 0.000046570 -0.000320680 15 1 -0.000659868 -0.000037399 -0.000185531 16 1 0.001846229 -0.000511143 0.000826878 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312999 RMS 0.004607434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726733 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08978 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642785 -0.666437 -0.312335 2 6 0 -1.642937 0.666082 -0.312309 3 6 0 0.500745 1.466465 0.570474 4 6 0 1.238037 0.730718 -0.274246 5 6 0 1.238213 -0.730470 -0.274211 6 6 0 0.501065 -1.466340 0.570526 7 1 0 -2.023972 -1.260132 0.507514 8 1 0 -1.328894 1.255519 -1.164053 9 1 0 0.395899 2.537630 0.484058 10 1 0 1.805082 1.201554 -1.079815 11 1 0 1.805395 -1.201213 -1.079738 12 1 0 0.006474 -1.056775 1.443319 13 1 0 0.006275 1.056837 1.443306 14 1 0 -2.024255 1.259658 0.507566 15 1 0 -1.328596 -1.255769 -1.164097 16 1 0 0.396463 -2.537533 0.484168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332519 0.000000 3 C 3.150134 2.452609 0.000000 4 C 3.201973 2.881951 1.341072 0.000000 5 C 2.881962 3.202005 2.466551 1.461188 0.000000 6 C 2.452628 3.150138 2.932805 2.466543 1.341072 7 H 1.081633 2.127816 3.716516 3.900684 3.396098 8 H 2.125527 1.082371 2.529953 2.767003 3.365413 9 H 3.880273 2.879886 1.079747 2.132874 3.459037 10 H 3.995774 3.572763 2.120125 1.091865 2.168653 11 H 3.572791 3.995840 3.397325 2.168656 1.091865 12 H 2.440234 2.961592 2.715309 2.768015 2.138590 13 H 2.961646 2.440240 1.083573 2.138592 2.768032 14 H 2.127815 1.081633 2.534236 3.396109 3.900703 15 H 1.082371 2.125527 3.710227 3.365348 2.767009 16 H 2.879923 3.880294 4.006285 3.459032 2.132876 6 7 8 9 10 6 C 0.000000 7 H 2.534226 0.000000 8 H 3.710260 3.099318 0.000000 9 H 4.006284 4.503256 2.708318 0.000000 10 H 3.397315 4.820910 3.135573 2.493310 0.000000 11 H 2.120127 4.145707 3.983266 4.290814 2.402767 12 H 1.083573 2.244949 3.732064 3.740532 3.834221 13 H 2.715324 3.219620 2.936063 1.806850 3.102062 14 H 3.716486 2.519790 1.810485 2.736953 4.145719 15 H 2.530003 1.810484 2.511288 4.481090 3.983149 16 H 1.079747 2.736933 4.481153 5.075163 4.290807 11 12 13 14 15 11 H 0.000000 12 H 3.102063 0.000000 13 H 3.834237 2.113612 0.000000 14 H 4.820958 3.219528 2.244949 0.000000 15 H 3.135600 2.936091 3.732101 3.099318 0.000000 16 H 2.493319 1.806850 3.740547 4.503231 2.708418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725069 3.4027722 2.2304916 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6186158458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891717795687E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013939042 0.000311695 -0.005293315 2 6 -0.013939870 -0.000315058 -0.005293586 3 6 0.011907030 0.004431583 0.004977828 4 6 0.001340648 0.000615007 0.000216350 5 6 0.001339420 -0.000613809 0.000216965 6 6 0.011907154 -0.004429271 0.004978269 7 1 -0.000766488 -0.000037174 -0.000322026 8 1 -0.000681498 0.000028277 -0.000202773 9 1 0.001749508 0.000440285 0.000754273 10 1 0.000067078 -0.000135949 -0.000140110 11 1 0.000066863 0.000135997 -0.000140119 12 1 0.000323829 -0.000426207 0.000009534 13 1 0.000323814 0.000425993 0.000009427 14 1 -0.000766654 0.000036979 -0.000322083 15 1 -0.000681474 -0.000028442 -0.000202782 16 1 0.001749682 -0.000439907 0.000754149 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939870 RMS 0.004164271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442281 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35108 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660881 -0.665982 -0.319161 2 6 0 -1.661034 0.665624 -0.319135 3 6 0 0.516131 1.472041 0.576858 4 6 0 1.239871 0.731453 -0.273940 5 6 0 1.240046 -0.731203 -0.273904 6 6 0 0.516451 -1.471913 0.576911 7 1 0 -2.036297 -1.260720 0.502410 8 1 0 -1.339740 1.256019 -1.167370 9 1 0 0.423100 2.544639 0.495561 10 1 0 1.806287 1.199517 -1.081940 11 1 0 1.806596 -1.199175 -1.081863 12 1 0 0.011689 -1.063352 1.443966 13 1 0 0.011489 1.063411 1.443951 14 1 0 -2.036583 1.260243 0.502462 15 1 0 -1.339442 -1.256271 -1.167414 16 1 0 0.423667 -2.544536 0.495669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331606 0.000000 3 C 3.180153 2.488606 0.000000 4 C 3.220130 2.902005 1.340197 0.000000 5 C 2.902013 3.220161 2.470250 1.462656 0.000000 6 C 2.488623 3.180158 2.943954 2.470244 1.340197 7 H 1.081494 2.127571 3.740109 3.912129 3.408442 8 H 2.125248 1.082266 2.556023 2.779889 3.376778 9 H 3.913418 2.921993 1.079690 2.132344 3.462747 10 H 4.010383 3.590157 2.119053 1.092142 2.168232 11 H 3.590182 4.010447 3.398831 2.168234 1.092142 12 H 2.462521 2.982597 2.726637 2.771453 2.137817 13 H 2.982648 2.462528 1.083278 2.137818 2.771465 14 H 2.127571 1.081494 2.562566 3.408456 3.912148 15 H 1.082265 2.125248 3.732201 3.376714 2.779894 16 H 2.922029 3.913440 4.018462 3.462744 2.132345 6 7 8 9 10 6 C 0.000000 7 H 2.562552 0.000000 8 H 3.732234 3.099570 0.000000 9 H 4.018460 4.530942 2.744720 0.000000 10 H 3.398824 4.829947 3.147694 2.492202 0.000000 11 H 2.119055 4.157107 3.991832 4.291674 2.398691 12 H 1.083278 2.262682 3.744985 3.753175 3.836842 13 H 2.726649 3.237516 2.946509 1.806350 3.101604 14 H 3.740080 2.520963 1.809405 2.774845 4.157122 15 H 2.556073 1.809404 2.512290 4.507656 3.991717 16 H 1.079690 2.774825 4.507718 5.089175 4.291669 11 12 13 14 15 11 H 0.000000 12 H 3.101605 0.000000 13 H 3.836853 2.126763 0.000000 14 H 4.829994 3.237428 2.262685 0.000000 15 H 3.147718 2.946537 3.745019 3.099570 0.000000 16 H 2.492208 1.806350 3.753187 4.530918 2.744818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1485928 3.3475763 2.2037420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2806644374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869615807470E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012599705 0.000213797 -0.004729334 2 6 -0.012600353 -0.000216821 -0.004729532 3 6 0.010651504 0.003778113 0.004393005 4 6 0.001350977 0.000446769 0.000242720 5 6 0.001350074 -0.000445861 0.000243085 6 6 0.010651691 -0.003775931 0.004393335 7 1 -0.000770633 -0.000028830 -0.000312215 8 1 -0.000674445 0.000021027 -0.000207178 9 1 0.001616302 0.000367788 0.000672551 10 1 0.000076058 -0.000119268 -0.000111789 11 1 0.000075886 0.000119308 -0.000111812 12 1 0.000350730 -0.000404850 0.000052112 13 1 0.000350689 0.000404733 0.000052030 14 1 -0.000770769 0.000028636 -0.000312258 15 1 -0.000674424 -0.000021185 -0.000207187 16 1 0.001616418 -0.000367424 0.000672468 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600353 RMS 0.003736039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327005 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61240 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679030 -0.665622 -0.325921 2 6 0 -1.679184 0.665260 -0.325896 3 6 0 0.531385 1.477291 0.583114 4 6 0 1.241934 0.732038 -0.273568 5 6 0 1.242107 -0.731787 -0.273532 6 6 0 0.531705 -1.477160 0.583167 7 1 0 -2.049881 -1.261210 0.496945 8 1 0 -1.351517 1.256435 -1.171029 9 1 0 0.450742 2.551234 0.506864 10 1 0 1.807728 1.197536 -1.083855 11 1 0 1.808035 -1.197193 -1.083778 12 1 0 0.017880 -1.070200 1.445280 13 1 0 0.017679 1.070258 1.445263 14 1 0 -2.050169 1.260730 0.496996 15 1 0 -1.351218 -1.256690 -1.171074 16 1 0 0.451311 -2.551125 0.506971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330882 0.000000 3 C 3.210040 2.524343 0.000000 4 C 3.238553 2.922350 1.339472 0.000000 5 C 2.922356 3.238583 2.473660 1.463825 0.000000 6 C 2.524358 3.210045 2.954451 2.473656 1.339472 7 H 1.081372 2.127386 3.764272 3.924637 3.422150 8 H 2.125035 1.082175 2.582851 2.793997 3.389013 9 H 3.946850 2.964283 1.079663 2.131791 3.466050 10 H 4.025332 3.607821 2.118041 1.092417 2.167680 11 H 3.607843 4.025395 3.400181 2.167682 1.092417 12 H 2.486028 3.004814 2.738015 2.775033 2.137187 13 H 3.004862 2.486035 1.082991 2.137188 2.775040 14 H 2.127386 1.081372 2.592053 3.422167 3.924655 15 H 1.082175 2.125035 3.754467 3.388951 2.794000 16 H 2.964318 3.946873 4.029931 3.466048 2.131792 6 7 8 9 10 6 C 0.000000 7 H 2.592037 0.000000 8 H 3.754500 3.099740 0.000000 9 H 4.029930 4.559380 2.782080 0.000000 10 H 3.400176 4.839990 3.160996 2.490842 0.000000 11 H 2.118043 4.169688 4.001333 4.292213 2.394729 12 H 1.082992 2.282861 3.759461 3.766003 3.839623 13 H 2.738023 3.257277 2.958774 1.805942 3.101115 14 H 3.764245 2.521940 1.808436 2.814259 4.169706 15 H 2.582899 1.808435 2.513124 4.534624 4.001221 16 H 1.079663 2.814239 4.534687 5.102360 4.292209 11 12 13 14 15 11 H 0.000000 12 H 3.101115 0.000000 13 H 3.839630 2.140457 0.000000 14 H 4.840038 3.257192 2.282868 0.000000 15 H 3.161018 2.958802 3.759492 3.099740 0.000000 16 H 2.490846 1.805942 3.766012 4.559357 2.782177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260700 3.2927080 2.1771974 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9427674583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849750627676E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.62D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.55D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011322582 0.000146235 -0.004194320 2 6 -0.011323087 -0.000148939 -0.004194462 3 6 0.009463250 0.003175800 0.003845345 4 6 0.001359167 0.000324236 0.000267356 5 6 0.001358511 -0.000323541 0.000267539 6 6 0.009463464 -0.003173777 0.003845591 7 1 -0.000753286 -0.000021754 -0.000295226 8 1 -0.000648016 0.000015309 -0.000202441 9 1 0.001460019 0.000298679 0.000587960 10 1 0.000078913 -0.000103513 -0.000090501 11 1 0.000078778 0.000103546 -0.000090531 12 1 0.000363113 -0.000371636 0.000081778 13 1 0.000363057 0.000371590 0.000081715 14 1 -0.000753395 0.000021565 -0.000295258 15 1 -0.000647998 -0.000015459 -0.000202451 16 1 0.001460093 -0.000298342 0.000587907 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323087 RMS 0.003330733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320983 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87371 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697267 -0.665334 -0.332620 2 6 0 -1.697422 0.664967 -0.332594 3 6 0 0.546521 1.482198 0.589243 4 6 0 1.244266 0.732505 -0.273120 5 6 0 1.244438 -0.732253 -0.273084 6 6 0 0.546841 -1.482064 0.589296 7 1 0 -2.064602 -1.261611 0.491185 8 1 0 -1.364069 1.256780 -1.174954 9 1 0 0.478443 2.557340 0.517845 10 1 0 1.809356 1.195620 -1.085623 11 1 0 1.809660 -1.195277 -1.085548 12 1 0 0.025003 -1.077149 1.447205 13 1 0 0.024801 1.077207 1.447188 14 1 0 -2.064893 1.261126 0.491235 15 1 0 -1.363769 -1.257038 -1.174998 16 1 0 0.479013 -2.557225 0.517951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330301 0.000000 3 C 3.239801 2.559869 0.000000 4 C 3.257317 2.943064 1.338864 0.000000 5 C 2.943069 3.257346 2.476790 1.464757 0.000000 6 C 2.559883 3.239806 2.964262 2.476787 1.338864 7 H 1.081266 2.127237 3.788940 3.938181 3.437161 8 H 2.124870 1.082098 2.610278 2.809195 3.402047 9 H 3.980281 3.006445 1.079659 2.131229 3.468968 10 H 4.040615 3.625760 2.117086 1.092687 2.167036 11 H 3.625780 4.040677 3.401370 2.167037 1.092687 12 H 2.510694 3.028102 2.749244 2.778663 2.136673 13 H 3.028148 2.510701 1.082719 2.136673 2.778667 14 H 2.127236 1.081265 2.622586 3.437180 3.938199 15 H 1.082098 2.124870 3.776926 3.401986 2.809198 16 H 3.006479 3.980304 4.040617 3.468967 2.131229 6 7 8 9 10 6 C 0.000000 7 H 2.622568 0.000000 8 H 3.776959 3.099848 0.000000 9 H 4.040615 4.588265 2.819906 0.000000 10 H 3.401366 4.850965 3.175270 2.489321 0.000000 11 H 2.117087 4.183347 4.011624 4.292452 2.390897 12 H 1.082719 2.305309 3.775243 3.778734 3.842475 13 H 2.749249 3.278660 2.972681 1.805621 3.100611 14 H 3.788913 2.522737 1.807583 2.854721 4.183369 15 H 2.610326 1.807583 2.513818 4.561682 4.011514 16 H 1.079659 2.854700 4.561745 5.114566 4.292448 11 12 13 14 15 11 H 0.000000 12 H 3.100612 0.000000 13 H 3.842480 2.154356 0.000000 14 H 4.851012 3.278578 2.305318 0.000000 15 H 3.175290 2.972709 3.775273 3.099848 0.000000 16 H 2.489324 1.805620 3.778741 4.588244 2.820002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1049939 3.2381693 2.1508618 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6058343570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832028971656E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010122620 0.000099215 -0.003694400 2 6 -0.010123011 -0.000101622 -0.003694497 3 6 0.008351575 0.002628170 0.003340745 4 6 0.001366788 0.000235531 0.000286919 5 6 0.001366316 -0.000234986 0.000286980 6 6 0.008351788 -0.002626323 0.003340926 7 1 -0.000721257 -0.000015934 -0.000274004 8 1 -0.000609206 0.000010905 -0.000191483 9 1 0.001291956 0.000235939 0.000504827 10 1 0.000077664 -0.000088589 -0.000074568 11 1 0.000077559 0.000088616 -0.000074602 12 1 0.000365524 -0.000330650 0.000101966 13 1 0.000365462 0.000330653 0.000101917 14 1 -0.000721344 0.000015755 -0.000274027 15 1 -0.000609191 -0.000011044 -0.000191493 16 1 0.001291998 -0.000235635 0.000504795 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123011 RMS 0.002952440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372870 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13502 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715631 -0.665101 -0.339257 2 6 0 -1.715786 0.664729 -0.339231 3 6 0 0.561542 1.486741 0.595243 4 6 0 1.246916 0.732877 -0.272589 5 6 0 1.247088 -0.732624 -0.272553 6 6 0 0.561863 -1.486603 0.595297 7 1 0 -2.080377 -1.261929 0.485178 8 1 0 -1.377276 1.257068 -1.179077 9 1 0 0.505844 2.562901 0.528404 10 1 0 1.811133 1.193785 -1.087301 11 1 0 1.811435 -1.193441 -1.087226 12 1 0 0.033051 -1.084032 1.449710 13 1 0 0.032848 1.084090 1.449691 14 1 0 -2.080669 1.261441 0.485228 15 1 0 -1.376976 -1.257329 -1.179122 16 1 0 0.506415 -2.562779 0.528509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329830 0.000000 3 C 3.269438 2.595220 0.000000 4 C 3.276503 2.964235 1.338350 0.000000 5 C 2.964238 3.276532 2.479642 1.465501 0.000000 6 C 2.595232 3.269443 2.973344 2.479640 1.338350 7 H 1.081174 2.127109 3.814058 3.952764 3.453454 8 H 2.124739 1.082033 2.638176 2.825399 3.415837 9 H 4.013450 3.048194 1.079672 2.130672 3.471521 10 H 4.056241 3.643991 2.116190 1.092947 2.166336 11 H 3.644008 4.056301 3.402398 2.166337 1.092947 12 H 2.536492 3.052361 2.760125 2.782254 2.136249 13 H 3.052406 2.536499 1.082463 2.136250 2.782257 14 H 2.127108 1.081174 2.654080 3.453475 3.952783 15 H 1.082033 2.124739 3.799492 3.415777 2.825401 16 H 3.048227 4.013473 4.050445 3.471520 2.130673 6 7 8 9 10 6 C 0.000000 7 H 2.654060 0.000000 8 H 3.799525 3.099911 0.000000 9 H 4.050444 4.617330 2.857767 0.000000 10 H 3.402395 4.862826 3.190357 2.487722 0.000000 11 H 2.116190 4.198018 4.022600 4.292427 2.387226 12 H 1.082463 2.329924 3.792136 3.791103 3.845316 13 H 2.760129 3.301486 2.988108 1.805375 3.100107 14 H 3.814031 2.523370 1.806846 2.895810 4.198041 15 H 2.638223 1.806845 2.514397 4.588552 4.022490 16 H 1.079671 2.895787 4.588614 5.125680 4.292425 11 12 13 14 15 11 H 0.000000 12 H 3.100107 0.000000 13 H 3.845318 2.168122 0.000000 14 H 4.862873 3.301406 2.329935 0.000000 15 H 3.190375 2.988137 3.792164 3.099911 0.000000 16 H 2.487723 1.805375 3.791108 4.617309 2.857861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854187 3.1839447 2.1247339 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2705072996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816328188984E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.38D-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=6.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009006811 0.000066353 -0.003232375 2 6 -0.009007107 -0.000068487 -0.003232435 3 6 0.007320866 0.002135453 0.002881392 4 6 0.001372933 0.000171471 0.000299438 5 6 0.001372597 -0.000171027 0.000299424 6 6 0.007321061 -0.002133792 0.002881526 7 1 -0.000679533 -0.000011298 -0.000250609 8 1 -0.000563102 0.000007579 -0.000176534 9 1 0.001121291 0.000181263 0.000426227 10 1 0.000073975 -0.000074461 -0.000062505 11 1 0.000073895 0.000074483 -0.000062536 12 1 0.000360687 -0.000285246 0.000114989 13 1 0.000360628 0.000285282 0.000114954 14 1 -0.000679602 0.000011131 -0.000250625 15 1 -0.000563090 -0.000007707 -0.000176543 16 1 0.001121312 -0.000180996 0.000426210 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007107 RMS 0.002603060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39633 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734153 -0.664910 -0.345832 2 6 0 -1.734309 0.664534 -0.345806 3 6 0 0.576442 1.490889 0.601115 4 6 0 1.249940 0.733174 -0.271970 5 6 0 1.250111 -0.732920 -0.271935 6 6 0 0.576763 -1.490748 0.601169 7 1 0 -2.097142 -1.262174 0.478964 8 1 0 -1.391044 1.257309 -1.183340 9 1 0 0.532614 2.567874 0.538461 10 1 0 1.813040 1.192051 -1.088931 11 1 0 1.813341 -1.191707 -1.088857 12 1 0 0.042032 -1.090681 1.452771 13 1 0 0.041828 1.090740 1.452751 14 1 0 -2.097435 1.261682 0.479012 15 1 0 -1.390745 -1.257573 -1.183385 16 1 0 0.533186 -2.567746 0.538566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329444 0.000000 3 C 3.298943 2.630416 0.000000 4 C 3.296195 2.985951 1.337913 0.000000 5 C 2.985953 3.296224 2.482211 1.466093 0.000000 6 C 2.630428 3.298948 2.981637 2.482210 1.337913 7 H 1.081098 2.126993 3.839574 3.968409 3.471031 8 H 2.124634 1.081977 2.666428 2.842554 3.430360 9 H 4.046121 3.089267 1.079696 2.130136 3.473727 10 H 4.072233 3.662539 2.115357 1.093195 2.165614 11 H 3.662555 4.072293 3.403269 2.165615 1.093195 12 H 2.563413 3.077507 2.770454 2.785717 2.135897 13 H 3.077550 2.563420 1.082227 2.135897 2.785718 14 H 2.126992 1.081098 2.686459 3.471054 3.968428 15 H 1.081977 2.124634 3.822082 3.430301 2.842555 16 H 3.089299 4.046144 4.059348 3.473727 2.130136 6 7 8 9 10 6 C 0.000000 7 H 2.686438 0.000000 8 H 3.822114 3.099939 0.000000 9 H 4.059347 4.646334 2.895279 0.000000 10 H 3.403268 4.875555 3.206139 2.486118 0.000000 11 H 2.115357 4.213656 4.034190 4.292187 2.383758 12 H 1.082228 2.356645 3.809967 3.802849 3.848062 13 H 2.770457 3.325606 3.004970 1.805193 3.099614 14 H 3.839548 2.523856 1.806218 2.937147 4.213682 15 H 2.666475 1.806217 2.514883 4.614987 4.034082 16 H 1.079696 2.937123 4.615048 5.135620 4.292185 11 12 13 14 15 11 H 0.000000 12 H 3.099614 0.000000 13 H 3.848064 2.181422 0.000000 14 H 4.875602 3.325528 2.356657 0.000000 15 H 3.206156 3.004999 3.809994 3.099939 0.000000 16 H 2.486119 1.805193 3.802853 4.646313 2.895371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674051 3.1300163 2.0988138 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9373063769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802506800289E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.18D-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=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007977497 0.000043393 -0.002809139 2 6 -0.007977727 -0.000045276 -0.002809176 3 6 0.006372966 0.001696940 0.002467474 4 6 0.001375242 0.000125158 0.000303874 5 6 0.001375005 -0.000124779 0.000303822 6 6 0.006373129 -0.001695467 0.002467571 7 1 -0.000631780 -0.000007719 -0.000226455 8 1 -0.000513358 0.000005101 -0.000159279 9 1 0.000955353 0.000135301 0.000354354 10 1 0.000069189 -0.000061178 -0.000053047 11 1 0.000069126 0.000061196 -0.000053077 12 1 0.000350114 -0.000238199 0.000122257 13 1 0.000350059 0.000238254 0.000122229 14 1 -0.000631833 0.000007564 -0.000226466 15 1 -0.000513349 -0.000005217 -0.000159287 16 1 0.000955361 -0.000135073 0.000354345 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977727 RMS 0.002283251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65764 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752862 -0.664753 -0.352339 2 6 0 -1.753019 0.664373 -0.352314 3 6 0 0.591207 1.494610 0.606854 4 6 0 1.253395 0.733410 -0.271265 5 6 0 1.253566 -0.733155 -0.271229 6 6 0 0.591528 -1.494465 0.606909 7 1 0 -2.114845 -1.262354 0.472572 8 1 0 -1.405298 1.257513 -1.187687 9 1 0 0.558453 2.572231 0.547960 10 1 0 1.815076 1.190445 -1.090540 11 1 0 1.815375 -1.190100 -1.090467 12 1 0 0.051950 -1.096928 1.456363 13 1 0 0.051744 1.096989 1.456344 14 1 0 -2.115140 1.261857 0.472621 15 1 0 -1.404998 -1.257780 -1.187733 16 1 0 0.559025 -2.572097 0.548065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329126 0.000000 3 C 3.328297 2.665462 0.000000 4 C 3.316477 3.008299 1.337540 0.000000 5 C 3.008299 3.316505 2.484489 1.466565 0.000000 6 C 2.665473 3.328301 2.989075 2.484488 1.337540 7 H 1.081035 2.126883 3.865436 3.985148 3.489911 8 H 2.124550 1.081930 2.694926 2.860623 3.445607 9 H 4.078086 3.129427 1.079726 2.129633 3.475605 10 H 4.088629 3.681444 2.114597 1.093425 2.164902 11 H 3.681459 4.088689 3.403991 2.164903 1.093425 12 H 2.591433 3.103451 2.780023 2.788962 2.135600 13 H 3.103493 2.591441 1.082014 2.135600 2.788962 14 H 2.126883 1.081035 2.719651 3.489936 3.985168 15 H 1.081930 2.124550 3.844610 3.445549 2.860624 16 H 3.129458 4.078108 4.067258 3.475604 2.129633 6 7 8 9 10 6 C 0.000000 7 H 2.719628 0.000000 8 H 3.844642 3.099943 0.000000 9 H 4.067258 4.675066 2.932111 0.000000 10 H 3.403990 4.889154 3.222537 2.484575 0.000000 11 H 2.114597 4.230241 4.046356 4.291786 2.380546 12 H 1.082014 2.385416 3.828572 3.813721 3.850638 13 H 2.780025 3.350882 3.023183 1.805064 3.099144 14 H 3.865410 2.524211 1.805690 2.978398 4.230268 15 H 2.694972 1.805690 2.515292 4.640770 4.046249 16 H 1.079726 2.978373 4.640831 5.144328 4.291784 11 12 13 14 15 11 H 0.000000 12 H 3.099144 0.000000 13 H 3.850638 2.193917 0.000000 14 H 4.889201 3.350805 2.385430 0.000000 15 H 3.222552 3.023213 3.828599 3.099943 0.000000 16 H 2.484575 1.805063 3.813724 4.675045 2.932202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510219 3.0763760 2.0731067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6067275098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.790411960466E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=8.92D-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 -0.007034364 0.000027431 -0.002424524 2 6 -0.007034536 -0.000029086 -0.002424540 3 6 0.005508442 0.001311960 0.002098029 4 6 0.001370621 0.000091513 0.000299967 5 6 0.001370456 -0.000091174 0.000299901 6 6 0.005508568 -0.001310670 0.002098100 7 1 -0.000580743 -0.000005038 -0.000202519 8 1 -0.000462585 0.000003273 -0.000140981 9 1 0.000799803 0.000097928 0.000290655 10 1 0.000064376 -0.000048865 -0.000045160 11 1 0.000064328 0.000048880 -0.000045186 12 1 0.000334621 -0.000191861 0.000124572 13 1 0.000334575 0.000191927 0.000124550 14 1 -0.000580784 0.000004895 -0.000202526 15 1 -0.000462577 -0.000003376 -0.000140989 16 1 0.000799800 -0.000097737 0.000290651 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034536 RMS 0.001992937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520921 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91895 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771780 -0.664624 -0.358770 2 6 0 -1.771937 0.664239 -0.358745 3 6 0 0.605812 1.497865 0.612455 4 6 0 1.257338 0.733597 -0.270476 5 6 0 1.257508 -0.733341 -0.270440 6 6 0 0.606134 -1.497717 0.612510 7 1 0 -2.133442 -1.262478 0.466033 8 1 0 -1.419969 1.257685 -1.192067 9 1 0 0.583108 2.575955 0.556874 10 1 0 1.817265 1.188998 -1.092138 11 1 0 1.817562 -1.188652 -1.092065 12 1 0 0.062783 -1.102609 1.460450 13 1 0 0.062576 1.102672 1.460430 14 1 0 -2.133738 1.261976 0.466081 15 1 0 -1.419669 -1.257956 -1.192113 16 1 0 0.583680 -2.575815 0.556980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328864 0.000000 3 C 3.357467 2.700343 0.000000 4 C 3.337420 3.031354 1.337221 0.000000 5 C 3.031354 3.337449 2.486462 1.466938 0.000000 6 C 2.700352 3.357471 2.995583 2.486462 1.337221 7 H 1.080984 2.126777 3.891587 4.003017 3.510117 8 H 2.124483 1.081890 2.723560 2.879579 3.461570 9 H 4.109167 3.168477 1.079760 2.129173 3.477169 10 H 4.105482 3.700757 2.113919 1.093635 2.164232 11 H 3.700771 4.105541 3.404571 2.164233 1.093635 12 H 2.620499 3.130083 2.788627 2.791902 2.135347 13 H 3.130125 2.620506 1.081824 2.135347 2.791902 14 H 2.126777 1.080984 2.753580 3.510142 4.003037 15 H 1.081890 2.124484 3.866987 3.461512 2.879579 16 H 3.168507 4.109188 4.074118 3.477169 2.129172 6 7 8 9 10 6 C 0.000000 7 H 2.753556 0.000000 8 H 3.867019 3.099929 0.000000 9 H 4.074117 4.703345 2.967987 0.000000 10 H 3.404570 4.903643 3.239504 2.483150 0.000000 11 H 2.113919 4.247770 4.059086 4.291287 2.377650 12 H 1.081824 2.416160 3.847777 3.823482 3.852969 13 H 2.788628 3.377166 3.042648 1.804973 3.098707 14 H 3.891561 2.524454 1.805254 3.019277 4.247799 15 H 2.723606 1.805253 2.515641 4.665720 4.058980 16 H 1.079760 3.019251 4.665779 5.151769 4.291286 11 12 13 14 15 11 H 0.000000 12 H 3.098707 0.000000 13 H 3.852969 2.205280 0.000000 14 H 4.903690 3.377090 2.416175 0.000000 15 H 3.239518 3.042678 3.847804 3.099929 0.000000 16 H 2.483150 1.804973 3.823484 4.703324 2.968077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363410 3.0230345 2.0476245 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2792968969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.779885207185E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=4.63D-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=2.96D-09 Max=2.12D-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 -0.006175567 0.000016435 -0.002077738 2 6 -0.006175700 -0.000017885 -0.002077742 3 6 0.004727058 0.000980119 0.001771290 4 6 0.001355975 0.000066881 0.000288267 5 6 0.001355856 -0.000066566 0.000288200 6 6 0.004727144 -0.000979002 0.001771342 7 1 -0.000528551 -0.000003083 -0.000179491 8 1 -0.000412616 0.000001924 -0.000122572 9 1 0.000658757 0.000068458 0.000235901 10 1 0.000060311 -0.000037705 -0.000038075 11 1 0.000060274 0.000037718 -0.000038096 12 1 0.000314769 -0.000148238 0.000122454 13 1 0.000314732 0.000148307 0.000122438 14 1 -0.000528581 0.000002953 -0.000179495 15 1 -0.000412610 -0.000002016 -0.000122580 16 1 0.000658750 -0.000068301 0.000235899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175700 RMS 0.001731547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508190 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18025 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790917 -0.664517 -0.365109 2 6 0 -1.791075 0.664128 -0.365084 3 6 0 0.620228 1.500622 0.617908 4 6 0 1.261818 0.733745 -0.269611 5 6 0 1.261987 -0.733488 -0.269576 6 6 0 0.620550 -1.500471 0.617963 7 1 0 -2.152892 -1.262554 0.459372 8 1 0 -1.434993 1.257834 -1.196428 9 1 0 0.606385 2.579040 0.565210 10 1 0 1.819656 1.187737 -1.093714 11 1 0 1.819953 -1.187391 -1.093642 12 1 0 0.074473 -1.107573 1.464969 13 1 0 0.074264 1.107639 1.464948 14 1 0 -2.153189 1.262048 0.459420 15 1 0 -1.434693 -1.258107 -1.196474 16 1 0 0.606956 -2.578895 0.565315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328645 0.000000 3 C 3.386410 2.735027 0.000000 4 C 3.359084 3.055178 1.336948 0.000000 5 C 3.055178 3.359113 2.488118 1.467233 0.000000 6 C 2.735036 3.386414 3.001094 2.488118 1.336948 7 H 1.080945 2.126674 3.917968 4.022048 3.531667 8 H 2.124431 1.081856 2.752216 2.899388 3.478235 9 H 4.139229 3.206267 1.079793 2.128763 3.478437 10 H 4.122858 3.720544 2.113334 1.093819 2.163633 11 H 3.720556 4.122916 3.405020 2.163633 1.093819 12 H 2.650503 3.157259 2.796077 2.794460 2.135129 13 H 3.157301 2.650511 1.081659 2.135128 2.794460 14 H 2.126674 1.080945 2.788167 3.531694 4.022068 15 H 1.081856 2.124431 3.889122 3.478178 2.899388 16 H 3.206295 4.139250 4.079878 3.478437 2.128763 6 7 8 9 10 6 C 0.000000 7 H 2.788141 0.000000 8 H 3.889154 3.099904 0.000000 9 H 4.079877 4.731031 3.002695 0.000000 10 H 3.405020 4.919059 3.257024 2.481891 0.000000 11 H 2.113334 4.266262 4.072390 4.290751 2.375128 12 H 1.081659 2.448754 3.867386 3.831921 3.854993 13 H 2.796078 3.404295 3.063223 1.804910 3.098316 14 H 3.917942 2.524602 1.804898 3.059560 4.266292 15 H 2.752261 1.804898 2.515941 4.689694 4.072285 16 H 1.079793 3.059532 4.689753 5.157935 4.290750 11 12 13 14 15 11 H 0.000000 12 H 3.098316 0.000000 13 H 3.854994 2.215213 0.000000 14 H 4.919107 3.404220 2.448770 0.000000 15 H 3.257037 3.063253 3.867412 3.099904 0.000000 16 H 2.481890 1.804910 3.831923 4.731010 3.002783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234276 2.9700275 2.0223846 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9555829000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= 0.000116 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) = 0.770767298845E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 -0.005398410 0.000008940 -0.001767602 2 6 -0.005398508 -0.000010205 -0.001767594 3 6 0.004027871 0.000701053 0.001484823 4 6 0.001328812 0.000048680 0.000270134 5 6 0.001328721 -0.000048380 0.000270076 6 6 0.004027920 -0.000700098 0.001484861 7 1 -0.000476874 -0.000001689 -0.000157867 8 1 -0.000364707 0.000000920 -0.000104717 9 1 0.000534824 0.000045865 0.000190167 10 1 0.000057453 -0.000027893 -0.000031308 11 1 0.000057425 0.000027904 -0.000031326 12 1 0.000291144 -0.000108991 0.000116397 13 1 0.000291116 0.000109059 0.000116383 14 1 -0.000476898 0.000001572 -0.000157869 15 1 -0.000364702 -0.000001001 -0.000104724 16 1 0.000534813 -0.000045737 0.000190164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398508 RMS 0.001498112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44155 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810276 -0.664428 -0.371339 2 6 0 -1.810433 0.664034 -0.371314 3 6 0 0.634418 1.502857 0.623200 4 6 0 1.266876 0.733861 -0.268679 5 6 0 1.267045 -0.733603 -0.268644 6 6 0 0.634740 -1.502703 0.623254 7 1 0 -2.173154 -1.262592 0.452615 8 1 0 -1.450303 1.257962 -1.200716 9 1 0 0.628163 2.581497 0.572999 10 1 0 1.822331 1.186688 -1.095237 11 1 0 1.822626 -1.186342 -1.095165 12 1 0 0.086912 -1.111702 1.469828 13 1 0 0.086702 1.111771 1.469806 14 1 0 -2.173452 1.262081 0.452664 15 1 0 -1.450003 -1.258239 -1.200762 16 1 0 0.628734 -2.581346 0.573104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328462 0.000000 3 C 3.415078 2.769473 0.000000 4 C 3.381511 3.079812 1.336715 0.000000 5 C 3.079811 3.381539 2.489449 1.467464 0.000000 6 C 2.769481 3.415082 3.005560 2.489449 1.336715 7 H 1.080917 2.126574 3.944524 4.042264 3.554576 8 H 2.124389 1.081828 2.780774 2.920006 3.495579 9 H 4.168187 3.242706 1.079825 2.128411 3.479428 10 H 4.140832 3.740883 2.112847 1.093974 2.163126 11 H 3.740895 4.140890 3.405350 2.163126 1.093974 12 H 2.681281 3.184801 2.802225 2.796574 2.134938 13 H 3.184842 2.681289 1.081520 2.134938 2.796574 14 H 2.126573 1.080917 2.823329 3.554604 4.042284 15 H 1.081828 2.124389 3.910921 3.495521 2.920006 16 H 3.242733 4.168207 4.084514 3.479428 2.128411 6 7 8 9 10 6 C 0.000000 7 H 2.823303 0.000000 8 H 3.910952 3.099873 0.000000 9 H 4.084514 4.758034 3.036088 0.000000 10 H 3.405350 4.935455 3.275109 2.480834 0.000000 11 H 2.112847 4.285755 4.086298 4.290235 2.373030 12 H 1.081520 2.483019 3.887177 3.838876 3.856661 13 H 2.802225 3.432087 3.084712 1.804865 3.097978 14 H 3.944499 2.524674 1.804612 3.099094 4.285786 15 H 2.780819 1.804612 2.516201 4.712597 4.086193 16 H 1.079825 3.099065 4.712655 5.162842 4.290234 11 12 13 14 15 11 H 0.000000 12 H 3.097978 0.000000 13 H 3.856661 2.223473 0.000000 14 H 4.935503 3.432013 2.483036 0.000000 15 H 3.275121 3.084742 3.887203 3.099873 0.000000 16 H 2.480833 1.804865 3.838878 4.758012 3.036175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123259 2.9174168 1.9974073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6361649201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.762902501417E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=4.70D-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=8.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 -0.004699612 0.000003882 -0.001492627 2 6 -0.004699687 -0.000004980 -0.001492614 3 6 0.003409021 0.000473933 0.001235583 4 6 0.001287780 0.000035118 0.000247653 5 6 0.001287710 -0.000034832 0.000247605 6 6 0.003409039 -0.000473120 0.001235610 7 1 -0.000427037 -0.000000707 -0.000137999 8 1 -0.000319650 0.000000155 -0.000087844 9 1 0.000429131 0.000028997 0.000152871 10 1 0.000055936 -0.000019593 -0.000024661 11 1 0.000055915 0.000019604 -0.000024674 12 1 0.000264525 -0.000075378 0.000107042 13 1 0.000264507 0.000075441 0.000107033 14 1 -0.000427054 0.000000602 -0.000137999 15 1 -0.000319646 -0.000000225 -0.000087850 16 1 0.000429121 -0.000028895 0.000152870 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699687 RMS 0.001291297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400468 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70284 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829848 -0.664353 -0.377437 2 6 0 -1.830006 0.663955 -0.377411 3 6 0 0.648347 1.504564 0.628312 4 6 0 1.272538 0.733951 -0.267690 5 6 0 1.272707 -0.733692 -0.267655 6 6 0 0.648670 -1.504406 0.628366 7 1 0 -2.194195 -1.262600 0.445784 8 1 0 -1.465826 1.258074 -1.204876 9 1 0 0.648404 2.583348 0.580293 10 1 0 1.825393 1.185865 -1.096653 11 1 0 1.825687 -1.185518 -1.096583 12 1 0 0.099941 -1.114920 1.474908 13 1 0 0.099731 1.114992 1.474886 14 1 0 -2.194494 1.262084 0.445832 15 1 0 -1.465525 -1.258354 -1.204922 16 1 0 0.648975 -2.583193 0.580398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328308 0.000000 3 C 3.443426 2.803629 0.000000 4 C 3.404718 3.105273 1.336517 0.000000 5 C 3.105271 3.404746 2.490456 1.467644 0.000000 6 C 2.803637 3.443430 3.008970 2.490456 1.336517 7 H 1.080898 2.126476 3.971217 4.063681 3.578848 8 H 2.124357 1.081805 2.809103 2.941370 3.513556 9 H 4.196016 3.277771 1.079852 2.128118 3.480162 10 H 4.159491 3.761866 2.112465 1.094099 2.162730 11 H 3.761877 4.159549 3.405573 2.162730 1.094099 12 H 2.712615 3.212504 2.806987 2.798206 2.134770 13 H 3.212545 2.712623 1.081404 2.134769 2.798206 14 H 2.126476 1.080898 2.858994 3.578876 4.063702 15 H 1.081805 2.124357 3.932292 3.513499 2.941369 16 H 3.277797 4.196035 4.088037 3.480162 2.128118 6 7 8 9 10 6 C 0.000000 7 H 2.858966 0.000000 8 H 3.932322 3.099838 0.000000 9 H 4.088037 4.784327 3.068085 0.000000 10 H 3.405573 4.952896 3.293788 2.480002 0.000000 11 H 2.112465 4.306308 4.100844 4.289786 2.371384 12 H 1.081404 2.518724 3.906912 3.844261 3.857943 13 H 2.806987 3.460360 3.106857 1.804829 3.097700 14 H 3.971192 2.524684 1.804387 3.137816 4.306340 15 H 2.809147 1.804386 2.516428 4.734381 4.100740 16 H 1.079852 3.137787 4.734439 5.166541 4.289785 11 12 13 14 15 11 H 0.000000 12 H 3.097700 0.000000 13 H 3.857943 2.229913 0.000000 14 H 4.952944 3.460286 2.518741 0.000000 15 H 3.293799 3.106887 3.906938 3.099838 0.000000 16 H 2.480001 1.804829 3.844262 4.784305 3.068171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030427 2.8652878 1.9727090 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3215663419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.756142328727E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004075395 0.000000474 -0.001251015 2 6 -0.004075452 -0.000001425 -0.001250997 3 6 0.002867452 0.000296864 0.001020043 4 6 0.001232983 0.000024951 0.000223311 5 6 0.001232933 -0.000024679 0.000223276 6 6 0.002867444 -0.000296181 0.001020060 7 1 -0.000380049 -0.000000006 -0.000120126 8 1 -0.000277882 -0.000000458 -0.000072186 9 1 0.000341449 0.000016765 0.000122902 10 1 0.000055601 -0.000012896 -0.000018169 11 1 0.000055587 0.000012907 -0.000018179 12 1 0.000235920 -0.000048160 0.000095251 13 1 0.000235910 0.000048217 0.000095244 14 1 -0.000380062 -0.000000087 -0.000120125 15 1 -0.000277878 0.000000396 -0.000072191 16 1 0.000341439 -0.000016684 0.000122901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075452 RMS 0.001109417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96414 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849620 -0.664291 -0.383378 2 6 0 -1.849778 0.663888 -0.383353 3 6 0 0.661984 1.505761 0.633219 4 6 0 1.278817 0.734022 -0.266649 5 6 0 1.278986 -0.733761 -0.266614 6 6 0 0.662306 -1.505600 0.633274 7 1 0 -2.215997 -1.262585 0.438892 8 1 0 -1.481472 1.258171 -1.208846 9 1 0 0.667149 2.584641 0.587145 10 1 0 1.828964 1.185269 -1.097897 11 1 0 1.829258 -1.184922 -1.097827 12 1 0 0.113364 -1.117218 1.480065 13 1 0 0.113153 1.117293 1.480043 14 1 0 -2.216296 1.262063 0.438941 15 1 0 -1.481171 -1.258455 -1.208893 16 1 0 0.667720 -2.584481 0.587250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328179 0.000000 3 C 3.471419 2.837449 0.000000 4 C 3.428706 3.131557 1.336348 0.000000 5 C 3.131555 3.428734 2.491155 1.467783 0.000000 6 C 2.837456 3.471422 3.011361 2.491155 1.336348 7 H 1.080887 2.126382 3.998034 4.086312 3.604483 8 H 2.124333 1.081786 2.837060 2.963387 3.532098 9 H 4.222748 3.311507 1.079876 2.127885 3.480667 10 H 4.178922 3.783591 2.112184 1.094194 2.162449 11 H 3.783601 4.178980 3.405705 2.162449 1.094194 12 H 2.744243 3.240153 2.810365 2.799353 2.134620 13 H 3.240194 2.744252 1.081311 2.134620 2.799353 14 H 2.126382 1.080887 2.895105 3.604512 4.086333 15 H 1.081786 2.124333 3.953148 3.532042 2.963386 16 H 3.311532 4.222767 4.090504 3.480667 2.127885 6 7 8 9 10 6 C 0.000000 7 H 2.895077 0.000000 8 H 3.953178 3.099803 0.000000 9 H 4.090504 4.809954 3.098657 0.000000 10 H 3.405704 4.971461 3.313097 2.479400 0.000000 11 H 2.112184 4.328004 4.116061 4.289432 2.370191 12 H 1.081311 2.555601 3.926349 3.848083 3.858836 13 H 2.810365 3.488947 3.129345 1.804796 3.097483 14 H 3.998009 2.524647 1.804213 3.175757 4.328037 15 H 2.837103 1.804213 2.516626 4.755041 4.115957 16 H 1.079876 3.175727 4.755098 5.169122 4.289432 11 12 13 14 15 11 H 0.000000 12 H 3.097483 0.000000 13 H 3.858837 2.234510 0.000000 14 H 4.971509 3.488873 2.555619 0.000000 15 H 3.313107 3.129375 3.926375 3.099803 0.000000 16 H 2.479399 1.804796 3.848084 4.809932 3.098742 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955319 2.8137417 1.9482965 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0121702997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000071 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) = 0.750348525538E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003521456 -0.000001865 -0.001040621 2 6 -0.003521500 0.000001045 -0.001040602 3 6 0.002398730 0.000166392 0.000834420 4 6 0.001165996 0.000017308 0.000199549 5 6 0.001165959 -0.000017051 0.000199525 6 6 0.002398703 -0.000165821 0.000834431 7 1 -0.000336627 0.000000527 -0.000104398 8 1 -0.000239573 -0.000000988 -0.000057811 9 1 0.000270428 0.000008242 0.000098854 10 1 0.000056085 -0.000007792 -0.000012021 11 1 0.000056075 0.000007803 -0.000012027 12 1 0.000206485 -0.000027535 0.000082032 13 1 0.000206481 0.000027585 0.000082028 14 1 -0.000336636 -0.000000609 -0.000104396 15 1 -0.000239570 0.000000935 -0.000057815 16 1 0.000270419 -0.000008177 0.000098854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521500 RMS 0.000950491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22543 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869573 -0.664238 -0.389137 2 6 0 -1.869732 0.663830 -0.389112 3 6 0 0.675301 1.506497 0.637892 4 6 0 1.285711 0.734076 -0.265552 5 6 0 1.285880 -0.733814 -0.265518 6 6 0 0.675623 -1.506332 0.637947 7 1 0 -2.238560 -1.262552 0.431945 8 1 0 -1.497135 1.258256 -1.212556 9 1 0 0.684503 2.585442 0.593591 10 1 0 1.833177 1.184885 -1.098893 11 1 0 1.833470 -1.184536 -1.098823 12 1 0 0.126958 -1.118653 1.485147 13 1 0 0.126747 1.118731 1.485125 14 1 0 -2.238861 1.262025 0.431993 15 1 0 -1.496834 -1.258543 -1.212604 16 1 0 0.685074 -2.585278 0.593696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328068 0.000000 3 C 3.499038 2.870891 0.000000 4 C 3.453459 3.158643 1.336206 0.000000 5 C 3.158640 3.453487 2.491575 1.467890 0.000000 6 C 2.870897 3.499041 3.012829 2.491575 1.336206 7 H 1.080882 2.126292 4.025001 4.110173 3.631487 8 H 2.124314 1.081772 2.864483 2.985937 3.551112 9 H 4.248468 3.344012 1.079894 2.127706 3.480974 10 H 4.199211 3.806156 2.111997 1.094259 2.162280 11 H 3.806166 4.199268 3.405759 2.162280 1.094259 12 H 2.775891 3.267547 2.812460 2.800047 2.134486 13 H 3.267588 2.775900 1.081239 2.134486 2.800047 14 H 2.126292 1.080882 2.931638 3.631516 4.110194 15 H 1.081772 2.124314 3.973406 3.551056 2.985935 16 H 3.344036 4.248487 4.092025 3.480974 2.127706 6 7 8 9 10 6 C 0.000000 7 H 2.931609 0.000000 8 H 3.973436 3.099769 0.000000 9 H 4.092024 4.835028 3.127801 0.000000 10 H 3.405759 4.991238 3.333059 2.479014 0.000000 11 H 2.111997 4.350950 4.131961 4.289187 2.369421 12 H 1.081239 2.593380 3.945248 3.850461 3.859370 13 H 2.812461 3.517723 3.151816 1.804762 3.097326 14 H 4.024977 2.524578 1.804082 3.213036 4.350983 15 H 2.864526 1.804082 2.516799 4.774599 4.131857 16 H 1.079894 3.213005 4.774655 5.170720 4.289187 11 12 13 14 15 11 H 0.000000 12 H 3.097326 0.000000 13 H 3.859370 2.237385 0.000000 14 H 4.991286 3.517650 2.593399 0.000000 15 H 3.333069 3.151845 3.945274 3.099769 0.000000 16 H 2.479014 1.804762 3.850462 4.835005 3.127885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896877 2.7628866 1.9241621 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7081508653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745395041105E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003032954 -0.000003562 -0.000858979 2 6 -0.003032985 0.000002858 -0.000858959 3 6 0.001997085 0.000077239 0.000675012 4 6 0.001089564 0.000011567 0.000178243 5 6 0.001089539 -0.000011327 0.000178228 6 6 0.001997047 -0.000076763 0.000675017 7 1 -0.000297202 0.000000994 -0.000090893 8 1 -0.000204719 -0.000001503 -0.000044652 9 1 0.000213969 0.000002666 0.000079313 10 1 0.000056936 -0.000004164 -0.000006446 11 1 0.000056931 0.000004176 -0.000006449 12 1 0.000177377 -0.000013136 0.000068402 13 1 0.000177377 0.000013180 0.000068401 14 1 -0.000297209 -0.000001066 -0.000090892 15 1 -0.000204716 0.000001458 -0.000044657 16 1 0.000213961 -0.000002615 0.000079313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032985 RMS 0.000812347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48673 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889690 -0.664193 -0.394688 2 6 0 -1.889849 0.663781 -0.394662 3 6 0 0.688279 1.506846 0.642293 4 6 0 1.293210 0.734118 -0.264389 5 6 0 1.293379 -0.733854 -0.264354 6 6 0 0.688601 -1.506679 0.642348 7 1 0 -2.261921 -1.262509 0.424930 8 1 0 -1.512685 1.258329 -1.215923 9 1 0 0.700615 2.585840 0.599632 10 1 0 1.838162 1.184681 -1.099563 11 1 0 1.838454 -1.184331 -1.099493 12 1 0 0.140492 -1.119355 1.490000 13 1 0 0.140281 1.119436 1.489978 14 1 0 -2.262222 1.261976 0.424978 15 1 0 -1.512383 -1.258620 -1.215971 16 1 0 0.701185 -2.585672 0.599737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327974 0.000000 3 C 3.526282 2.903924 0.000000 4 C 3.478952 3.186500 1.336085 0.000000 5 C 3.186498 3.478980 2.491766 1.467972 0.000000 6 C 2.903930 3.526285 3.013525 2.491766 1.336085 7 H 1.080884 2.126208 4.052192 4.135292 3.659883 8 H 2.124301 1.081763 2.891188 3.008864 3.570472 9 H 4.273298 3.375417 1.079907 2.127575 3.481122 10 H 4.220434 3.829658 2.111891 1.094300 2.162207 11 H 3.829668 4.220492 3.405754 2.162207 1.094300 12 H 2.807287 3.294512 2.813469 2.800358 2.134366 13 H 3.294553 2.807297 1.081184 2.134366 2.800358 14 H 2.126208 1.080884 2.968609 3.659913 4.135313 15 H 1.081763 2.124301 3.992977 3.570416 3.008863 16 H 3.375440 4.273316 4.092760 3.481122 2.127575 6 7 8 9 10 6 C 0.000000 7 H 2.968580 0.000000 8 H 3.993006 3.099739 0.000000 9 H 4.092760 4.859726 3.155507 0.000000 10 H 3.405754 5.012334 3.353675 2.478815 0.000000 11 H 2.111891 4.375278 4.148527 4.289044 2.369012 12 H 1.081184 2.631816 3.963382 3.851618 3.859598 13 H 2.813470 3.546627 3.173876 1.804724 3.097221 14 H 4.052167 2.524486 1.803989 3.249850 4.375311 15 H 2.891230 1.803989 2.516950 4.793084 4.148424 16 H 1.079907 3.249818 4.793140 5.171512 4.289043 11 12 13 14 15 11 H 0.000000 12 H 3.097221 0.000000 13 H 3.859598 2.238791 0.000000 14 H 5.012383 3.546554 2.631836 0.000000 15 H 3.353684 3.173905 3.963409 3.099739 0.000000 16 H 2.478815 1.804725 3.851619 4.859703 3.155590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853487 2.7128281 1.9002822 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4094546816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.741168860922E-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=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-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 -0.002604642 -0.000004952 -0.000703368 2 6 -0.002604667 0.000004348 -0.000703349 3 6 0.001655735 0.000022420 0.000538509 4 6 0.001007118 0.000007230 0.000160335 5 6 0.001007104 -0.000007007 0.000160329 6 6 0.001655691 -0.000022026 0.000538510 7 1 -0.000261923 0.000001492 -0.000079650 8 1 -0.000173204 -0.000002077 -0.000032537 9 1 0.000169628 -0.000000597 0.000063104 10 1 0.000057741 -0.000001802 -0.000001620 11 1 0.000057738 0.000001814 -0.000001621 12 1 0.000149592 -0.000004116 0.000055221 13 1 0.000149596 0.000004153 0.000055220 14 1 -0.000261928 -0.000001555 -0.000079648 15 1 -0.000173202 0.000002039 -0.000032540 16 1 0.000169621 0.000000637 0.000063104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604667 RMS 0.000692773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261637 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74803 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909952 -0.664155 -0.400002 2 6 0 -1.910111 0.663738 -0.399976 3 6 0 0.700901 1.506906 0.646377 4 6 0 1.301299 0.734151 -0.263140 5 6 0 1.301468 -0.733885 -0.263105 6 6 0 0.701222 -1.506736 0.646432 7 1 0 -2.286155 -1.262459 0.417817 8 1 0 -1.527955 1.258392 -1.218844 9 1 0 0.715649 2.585939 0.605236 10 1 0 1.844042 1.184614 -1.099832 11 1 0 1.844335 -1.184263 -1.099763 12 1 0 0.153742 -1.119499 1.494478 13 1 0 0.153531 1.119584 1.494456 14 1 0 -2.286456 1.261921 0.417866 15 1 0 -1.527654 -1.258686 -1.218892 16 1 0 0.716218 -2.585767 0.605341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327893 0.000000 3 C 3.553164 2.936524 0.000000 4 C 3.505158 3.215096 1.335983 0.000000 5 C 3.215093 3.505185 2.491783 1.468036 0.000000 6 C 2.936528 3.553166 3.013642 2.491783 1.335983 7 H 1.080890 2.126131 4.079721 4.161728 3.689726 8 H 2.124291 1.081758 2.916952 3.031977 3.590019 9 H 4.297371 3.405866 1.079917 2.127483 3.481154 10 H 4.242663 3.854190 2.111845 1.094322 2.162207 11 H 3.854199 4.242720 3.405707 2.162207 1.094322 12 H 2.838174 3.320901 2.813657 2.800380 2.134262 13 H 3.320943 2.838184 1.081143 2.134262 2.800380 14 H 2.126131 1.080890 3.006083 3.689756 4.161749 15 H 1.081758 2.124291 4.011756 3.589964 3.031975 16 H 3.405889 4.297389 4.092908 3.481154 2.127482 6 7 8 9 10 6 C 0.000000 7 H 3.006053 0.000000 8 H 4.011785 3.099713 0.000000 9 H 4.092907 4.884273 3.181730 0.000000 10 H 3.405707 5.034874 3.374904 2.478758 0.000000 11 H 2.111845 4.401148 4.165704 4.288983 2.368878 12 H 1.081143 2.670718 3.980527 3.851852 3.859599 13 H 2.813657 3.575661 3.195100 1.804684 3.097158 14 H 4.079696 2.524380 1.803928 3.286452 4.401182 15 H 2.916993 1.803928 2.517078 4.810509 4.165600 16 H 1.079917 3.286419 4.810564 5.171706 4.288983 11 12 13 14 15 11 H 0.000000 12 H 3.097158 0.000000 13 H 3.859599 2.239083 0.000000 14 H 5.034923 3.575587 2.670738 0.000000 15 H 3.374913 3.195128 3.980554 3.099713 0.000000 16 H 2.478757 1.804684 3.851852 4.884250 3.181813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823182 2.6636636 1.8766230 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1158612775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.737569784552E-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=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231005 -0.000006309 -0.000570937 2 6 -0.002231024 0.000005793 -0.000570919 3 6 0.001367377 -0.000006187 0.000422142 4 6 0.000922227 0.000003944 0.000145807 5 6 0.000922219 -0.000003739 0.000145806 6 6 0.001367332 0.000006512 0.000422141 7 1 -0.000230727 0.000002133 -0.000070707 8 1 -0.000144890 -0.000002800 -0.000021194 9 1 0.000134981 -0.000002133 0.000049426 10 1 0.000058198 -0.000000435 0.000002371 11 1 0.000058198 0.000000446 0.000002372 12 1 0.000123876 0.000000703 0.000043083 13 1 0.000123881 -0.000000673 0.000043084 14 1 -0.000230730 -0.000002188 -0.000070705 15 1 -0.000144889 0.000002768 -0.000021198 16 1 0.000134975 0.000002165 0.000049427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231024 RMS 0.000589634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394375 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00932 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930341 -0.664123 -0.405051 2 6 0 -1.930500 0.663701 -0.405025 3 6 0 0.713150 1.506779 0.650094 4 6 0 1.309964 0.734176 -0.261780 5 6 0 1.310132 -0.733908 -0.261746 6 6 0 0.713471 -1.506606 0.650149 7 1 0 -2.311384 -1.262407 0.410553 8 1 0 -1.542738 1.258445 -1.221189 9 1 0 0.729759 2.585844 0.610340 10 1 0 1.850937 1.184638 -1.099631 11 1 0 1.851229 -1.184286 -1.099562 12 1 0 0.166496 -1.119284 1.498445 13 1 0 0.166286 1.119372 1.498423 14 1 0 -2.311686 1.261862 0.410603 15 1 0 -1.542436 -1.258742 -1.221238 16 1 0 0.730328 -2.585669 0.610445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327824 0.000000 3 C 3.579692 2.968660 0.000000 4 C 3.532045 3.244394 1.335896 0.000000 5 C 3.244391 3.532073 2.491690 1.468084 0.000000 6 C 2.968665 3.579694 3.013385 2.491690 1.335896 7 H 1.080901 2.126060 4.107747 4.189575 3.721113 8 H 2.124284 1.081759 2.941497 3.055034 3.609553 9 H 4.320814 3.435488 1.079925 2.127418 3.481109 10 H 4.265961 3.879834 2.111841 1.094332 2.162254 11 H 3.879844 4.266019 3.405636 2.162254 1.094332 12 H 2.868308 3.346584 2.813315 2.800219 2.134172 13 H 3.346627 2.868320 1.081113 2.134172 2.800219 14 H 2.126060 1.080901 3.044171 3.721142 4.189597 15 H 1.081759 2.124284 4.029598 3.609497 3.055032 16 H 3.435510 4.320832 4.092676 3.481109 2.127418 6 7 8 9 10 6 C 0.000000 7 H 3.044141 0.000000 8 H 4.029627 3.099692 0.000000 9 H 4.092676 4.908921 3.206358 0.000000 10 H 3.405635 5.059012 3.396653 2.478794 0.000000 11 H 2.111841 4.428759 4.183389 4.288979 2.368925 12 H 1.081113 2.709960 3.996434 3.851490 3.859456 13 H 2.813315 3.604883 3.215026 1.804642 3.097126 14 H 4.107721 2.524269 1.803895 3.323133 4.428792 15 H 2.941538 1.803895 2.517186 4.826841 4.183285 16 H 1.079925 3.323100 4.826895 5.171513 4.288979 11 12 13 14 15 11 H 0.000000 12 H 3.097126 0.000000 13 H 3.859456 2.238657 0.000000 14 H 5.059061 3.604809 2.709982 0.000000 15 H 3.396663 3.215054 3.996463 3.099692 0.000000 16 H 2.478794 1.804642 3.851490 4.908898 3.206440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803966 2.6154821 1.8531506 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8271187912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.734509448915E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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=9.69D-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 -0.001906537 -0.000007916 -0.000458841 2 6 -0.001906551 0.000007476 -0.000458824 3 6 0.001124758 -0.000016944 0.000323649 4 6 0.000838127 0.000001464 0.000133921 5 6 0.000838126 -0.000001278 0.000133925 6 6 0.001124716 0.000017210 0.000323646 7 1 -0.000203348 0.000003061 -0.000064166 8 1 -0.000119656 -0.000003802 -0.000010250 9 1 0.000107854 -0.000002501 0.000037836 10 1 0.000058145 0.000000230 0.000005551 11 1 0.000058146 -0.000000218 0.000005551 12 1 0.000100685 0.000002615 0.000032291 13 1 0.000100691 -0.000002590 0.000032292 14 1 -0.000203350 -0.000003110 -0.000064164 15 1 -0.000119655 0.000003776 -0.000010253 16 1 0.000107849 0.000002527 0.000037836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906551 RMS 0.000500980 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002830063 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27062 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950833 -0.664095 -0.409800 2 6 0 -1.950992 0.663669 -0.409774 3 6 0 0.725005 1.506558 0.653393 4 6 0 1.319194 0.734195 -0.260288 5 6 0 1.319362 -0.733926 -0.260253 6 6 0 0.725325 -1.506382 0.653448 7 1 0 -2.337789 -1.262354 0.403054 8 1 0 -1.556767 1.258486 -1.222792 9 1 0 0.743071 2.585651 0.614873 10 1 0 1.858958 1.184710 -1.098893 11 1 0 1.859251 -1.184356 -1.098824 12 1 0 0.178550 -1.118893 1.501770 13 1 0 0.178341 1.118984 1.501748 14 1 0 -2.338090 1.261803 0.403104 15 1 0 -1.556465 -1.258787 -1.222841 16 1 0 0.743639 -2.585472 0.614978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327764 0.000000 3 C 3.605860 3.000291 0.000000 4 C 3.559585 3.274360 1.335821 0.000000 5 C 3.274357 3.559612 2.491542 1.468122 0.000000 6 C 3.000294 3.605861 3.012941 2.491542 1.335821 7 H 1.080917 2.125998 4.136454 4.218975 3.754193 8 H 2.124279 1.081767 2.964472 3.077734 3.628816 9 H 4.343722 3.464374 1.079931 2.127372 3.481027 10 H 4.290388 3.906672 2.111858 1.094334 2.162324 11 H 3.906682 4.290447 3.405554 2.162324 1.094334 12 H 2.897449 3.371420 2.812713 2.799974 2.134099 13 H 3.371464 2.897462 1.081093 2.134099 2.799974 14 H 2.125998 1.080917 3.083034 3.754222 4.218997 15 H 1.081767 2.124279 4.046294 3.628760 3.077732 16 H 3.464396 4.343739 4.092253 3.481027 2.127372 6 7 8 9 10 6 C 0.000000 7 H 3.083004 0.000000 8 H 4.046322 3.099679 0.000000 9 H 4.092253 4.933934 3.229184 0.000000 10 H 3.405554 5.084943 3.418767 2.478878 0.000000 11 H 2.111858 4.458347 4.201431 4.289005 2.369066 12 H 1.081093 2.749494 4.010797 3.850833 3.859250 13 H 2.812713 3.634392 3.233137 1.804600 3.097116 14 H 4.136428 2.524158 1.803889 3.360204 4.458380 15 H 2.964512 1.803888 2.517273 4.841979 4.201327 16 H 1.079931 3.360171 4.842033 5.171123 4.289005 11 12 13 14 15 11 H 0.000000 12 H 3.097116 0.000000 13 H 3.859250 2.237877 0.000000 14 H 5.084993 3.634317 2.749517 0.000000 15 H 3.418777 3.233164 4.010827 3.099679 0.000000 16 H 2.478878 1.804600 3.850834 4.933911 3.229265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794193 2.5683682 1.8298437 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5431274794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.731909997110E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001625955 -0.000010118 -0.000364363 2 6 -0.001625967 0.000009744 -0.000364348 3 6 0.000921133 -0.000017405 0.000241055 4 6 0.000757434 -0.000000348 0.000123691 5 6 0.000757438 0.000000516 0.000123699 6 6 0.000921092 0.000017623 0.000241050 7 1 -0.000179357 0.000004489 -0.000060260 8 1 -0.000097450 -0.000005281 0.000000823 9 1 0.000086457 -0.000002209 0.000028120 10 1 0.000057530 0.000000456 0.000008029 11 1 0.000057533 -0.000000444 0.000008031 12 1 0.000080230 0.000002817 0.000022895 13 1 0.000080237 -0.000002798 0.000022897 14 1 -0.000179357 -0.000004531 -0.000060258 15 1 -0.000097450 0.000005260 0.000000820 16 1 0.000086453 0.000002230 0.000028120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625967 RMS 0.000425070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003981526 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53191 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971395 -0.664072 -0.414209 2 6 0 -1.971554 0.663640 -0.414182 3 6 0 0.736428 1.506316 0.656220 4 6 0 1.328983 0.734211 -0.258646 5 6 0 1.329151 -0.733939 -0.258611 6 6 0 0.736748 -1.506137 0.656275 7 1 0 -2.365604 -1.262305 0.395200 8 1 0 -1.569702 1.258517 -1.223435 9 1 0 0.755667 2.585432 0.618768 10 1 0 1.868215 1.184794 -1.097557 11 1 0 1.868509 -1.184439 -1.097487 12 1 0 0.189703 -1.118466 1.504323 13 1 0 0.189496 1.118560 1.504301 14 1 0 -2.365906 1.261747 0.395250 15 1 0 -1.569400 -1.258820 -1.223484 16 1 0 0.756235 -2.585250 0.618873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327712 0.000000 3 C 3.631625 3.031341 0.000000 4 C 3.587741 3.304953 1.335757 0.000000 5 C 3.304950 3.587769 2.491381 1.468150 0.000000 6 C 3.031343 3.631626 3.012453 2.491381 1.335757 7 H 1.080937 2.125944 4.166052 4.250125 3.789176 8 H 2.124277 1.081782 2.985421 3.099692 3.647481 9 H 4.366140 3.492564 1.079937 2.127337 3.480934 10 H 4.316002 3.934771 2.111883 1.094334 2.162396 11 H 3.934782 4.316061 3.405474 2.162396 1.094334 12 H 2.925334 3.395231 2.812057 2.799719 2.134043 13 H 3.395276 2.925349 1.081079 2.134043 2.799719 14 H 2.125944 1.080937 3.122882 3.789205 4.250146 15 H 1.081782 2.124277 4.061540 3.647425 3.099690 16 H 3.492584 4.366156 4.091784 3.480934 2.127337 6 7 8 9 10 6 C 0.000000 7 H 3.122851 0.000000 8 H 4.061567 3.099674 0.000000 9 H 4.091784 4.959575 3.249885 0.000000 10 H 3.405474 5.112909 3.441010 2.478975 0.000000 11 H 2.111883 4.490199 4.219619 4.289040 2.369233 12 H 1.081079 2.789344 4.023210 3.850114 3.859039 13 H 2.812057 3.664308 3.248832 1.804559 3.097120 14 H 4.166026 2.524052 1.803910 3.397987 4.490231 15 H 2.985461 1.803909 2.517337 4.855729 4.219515 16 H 1.079937 3.397954 4.855783 5.170682 4.289040 11 12 13 14 15 11 H 0.000000 12 H 3.097120 0.000000 13 H 3.859039 2.237025 0.000000 14 H 5.112959 3.664232 2.789368 0.000000 15 H 3.441021 3.248857 4.023240 3.099674 0.000000 16 H 2.478975 1.804559 3.850114 4.959552 3.249965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792893 2.5224112 1.8067053 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2641229930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 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) = 0.729702712003E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-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=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001384361 -0.000013414 -0.000284994 2 6 -0.001384370 0.000013097 -0.000284979 3 6 0.000750581 -0.000013451 0.000172438 4 6 0.000681979 -0.000001519 0.000114322 5 6 0.000681991 0.000001671 0.000114335 6 6 0.000750541 0.000013628 0.000172430 7 1 -0.000158145 0.000006741 -0.000059459 8 1 -0.000078362 -0.000007547 0.000012780 9 1 0.000069400 -0.000001665 0.000020147 10 1 0.000056371 0.000000441 0.000009992 11 1 0.000056377 -0.000000429 0.000009997 12 1 0.000062550 0.000002234 0.000014759 13 1 0.000062559 -0.000002219 0.000014764 14 1 -0.000158145 -0.000006778 -0.000059457 15 1 -0.000078363 0.000007529 0.000012778 16 1 0.000069397 0.000001682 0.000020148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384370 RMS 0.000360375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006568545 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79318 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991977 -0.664052 -0.418227 2 6 0 -1.992136 0.663616 -0.418200 3 6 0 0.747366 1.506094 0.658518 4 6 0 1.339330 0.734223 -0.256848 5 6 0 1.339498 -0.733949 -0.256813 6 6 0 0.747686 -1.505913 0.658573 7 1 0 -2.395129 -1.262260 0.386819 8 1 0 -1.581111 1.258536 -1.222835 9 1 0 0.767582 2.585230 0.621973 10 1 0 1.878815 1.184872 -1.095561 11 1 0 1.879110 -1.184514 -1.095490 12 1 0 0.199753 -1.118086 1.505966 13 1 0 0.199547 1.118182 1.505946 14 1 0 -2.395432 1.261695 0.386869 15 1 0 -1.580809 -1.258841 -1.222885 16 1 0 0.768149 -2.585046 0.622079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327667 0.000000 3 C 3.656899 3.061693 0.000000 4 C 3.616465 3.336118 1.335702 0.000000 5 C 3.336115 3.616493 2.491234 1.468172 0.000000 6 C 3.061695 3.656900 3.012007 2.491234 1.335702 7 H 1.080964 2.125901 4.196770 4.283274 3.826332 8 H 2.124276 1.081808 3.003761 3.120418 3.665126 9 H 4.388053 3.520029 1.079944 2.127310 3.480848 10 H 4.342848 3.964188 2.111908 1.094335 2.162460 11 H 3.964200 4.342908 3.405402 2.162460 1.094335 12 H 2.951668 3.417785 2.811471 2.799499 2.134003 13 H 3.417832 2.951685 1.081071 2.134003 2.799499 14 H 2.125901 1.080964 3.163970 3.826361 4.283296 15 H 1.081808 2.124276 4.074917 3.665070 3.120417 16 H 3.520050 4.388070 4.091355 3.480848 2.127310 6 7 8 9 10 6 C 0.000000 7 H 3.163938 0.000000 8 H 4.074943 3.099681 0.000000 9 H 4.091355 4.986103 3.267996 0.000000 10 H 3.405402 5.143200 3.463050 2.479066 0.000000 11 H 2.111908 4.524645 4.237669 4.289073 2.369385 12 H 1.081071 2.829609 4.033133 3.849471 3.858861 13 H 2.811471 3.694766 3.261393 1.804522 3.097132 14 H 4.196744 2.523955 1.803962 3.436812 4.524676 15 H 3.003800 1.803962 2.517377 4.867785 4.237563 16 H 1.079944 3.436778 4.867838 5.170276 4.289073 11 12 13 14 15 11 H 0.000000 12 H 3.097132 0.000000 13 H 3.858861 2.236269 0.000000 14 H 5.143252 3.694688 2.829636 0.000000 15 H 3.463061 3.261417 4.033166 3.099681 0.000000 16 H 2.479066 1.804522 3.849471 4.986079 3.268075 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799941 2.4777179 1.7837712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9908205733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727826744657E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-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=4.86D-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-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 -0.001177329 -0.000018569 -0.000218466 2 6 -0.001177341 0.000018300 -0.000218454 3 6 0.000608112 -0.000008904 0.000115779 4 6 0.000612857 -0.000001999 0.000105472 5 6 0.000612875 0.000002136 0.000105490 6 6 0.000608074 0.000009047 0.000115768 7 1 -0.000138870 0.000010324 -0.000062605 8 1 -0.000062716 -0.000011094 0.000026732 9 1 0.000055663 -0.000001141 0.000013758 10 1 0.000054711 0.000000298 0.000011679 11 1 0.000054719 -0.000000286 0.000011685 12 1 0.000047580 0.000001439 0.000007636 13 1 0.000047589 -0.000001428 0.000007642 14 1 -0.000138868 -0.000010356 -0.000062604 15 1 -0.000062718 0.000011080 0.000026729 16 1 0.000055661 0.000001155 0.000013759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177341 RMS 0.000305573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011464976 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05444 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012504 -0.664035 -0.421793 2 6 0 -2.012663 0.663594 -0.421766 3 6 0 0.757747 1.505911 0.660229 4 6 0 1.350227 0.734233 -0.254896 5 6 0 1.350396 -0.733956 -0.254861 6 6 0 0.758065 -1.505728 0.660283 7 1 0 -2.426722 -1.262222 0.377681 8 1 0 -1.590457 1.258540 -1.220627 9 1 0 0.778804 2.585065 0.624452 10 1 0 1.890858 1.184933 -1.092848 11 1 0 1.891155 -1.184573 -1.092776 12 1 0 0.208485 -1.117787 1.506554 13 1 0 0.208281 1.117885 1.506535 14 1 0 -2.427024 1.261649 0.377732 15 1 0 -1.590155 -1.258848 -1.220677 16 1 0 0.779371 -2.584878 0.624558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327629 0.000000 3 C 3.681539 3.091178 0.000000 4 C 3.645678 3.367769 1.335655 0.000000 5 C 3.367767 3.645706 2.491110 1.468189 0.000000 6 C 3.091179 3.681538 3.011639 2.491110 1.335655 7 H 1.081000 2.125870 4.228857 4.318718 3.865979 8 H 2.124277 1.081849 3.018753 3.139293 3.681218 9 H 4.409385 3.546676 1.079951 2.127289 3.480777 10 H 4.370953 3.994949 2.111930 1.094338 2.162512 11 H 3.994963 4.371014 3.405340 2.162512 1.094338 12 H 2.976105 3.438784 2.811005 2.799332 2.133980 13 H 3.438833 2.976125 1.081069 2.133980 2.799332 14 H 2.125870 1.081000 3.206593 3.866008 4.318741 15 H 1.081849 2.124277 4.085871 3.681162 3.139292 16 H 3.546696 4.409401 4.091002 3.480777 2.127289 6 7 8 9 10 6 C 0.000000 7 H 3.206560 0.000000 8 H 4.085897 3.099704 0.000000 9 H 4.091002 5.013771 3.282892 0.000000 10 H 3.405340 5.176149 3.484436 2.479144 0.000000 11 H 2.111930 4.562053 4.255205 4.289098 2.369506 12 H 1.081070 2.870458 4.039881 3.848958 3.858729 13 H 2.811005 3.725917 3.269963 1.804489 3.097152 14 H 4.228830 2.523871 1.804052 3.477015 4.562082 15 H 3.018791 1.804052 2.517388 4.877718 4.255097 16 H 1.079951 3.476981 4.877771 5.169942 4.289098 11 12 13 14 15 11 H 0.000000 12 H 3.097152 0.000000 13 H 3.858729 2.235672 0.000000 14 H 5.176202 3.725838 2.870488 0.000000 15 H 3.484450 3.269984 4.039916 3.099704 0.000000 16 H 2.479144 1.804490 3.848958 5.013747 3.282971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816029 2.4344303 1.7611140 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7245154356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726227908733E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000955 -0.000026746 -0.000162784 2 6 -0.001000965 0.000026518 -0.000162772 3 6 0.000489652 -0.000005734 0.000068968 4 6 0.000550541 -0.000001658 0.000097274 5 6 0.000550566 0.000001779 0.000097297 6 6 0.000489614 0.000005849 0.000068954 7 1 -0.000120327 0.000016025 -0.000071068 8 1 -0.000051222 -0.000016691 0.000044292 9 1 0.000044519 -0.000000773 0.000008730 10 1 0.000052584 0.000000059 0.000013362 11 1 0.000052594 -0.000000047 0.000013371 12 1 0.000035209 0.000000683 0.000001205 13 1 0.000035220 -0.000000675 0.000001214 14 1 -0.000120324 -0.000016052 -0.000071067 15 1 -0.000051225 0.000016679 0.000044291 16 1 0.000044519 0.000000784 0.000008733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000965 RMS 0.000259577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020503842 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31568 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032863 -0.664020 -0.424834 2 6 0 -2.033022 0.663575 -0.424807 3 6 0 0.767473 1.505768 0.661288 4 6 0 1.361655 0.734240 -0.252802 5 6 0 1.361825 -0.733961 -0.252767 6 6 0 0.767791 -1.505582 0.661342 7 1 0 -2.460771 -1.262192 0.367477 8 1 0 -1.597099 1.258529 -1.216345 9 1 0 0.789278 2.584937 0.626173 10 1 0 1.904417 1.184978 -1.089363 11 1 0 1.904717 -1.184615 -1.089288 12 1 0 0.215678 -1.117566 1.505935 13 1 0 0.215478 1.117666 1.505918 14 1 0 -2.461074 1.261611 0.367528 15 1 0 -1.596796 -1.258838 -1.216396 16 1 0 0.789845 -2.584747 0.626279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327596 0.000000 3 C 3.705338 3.119562 0.000000 4 C 3.675252 3.399767 1.335616 0.000000 5 C 3.399765 3.675281 2.491012 1.468202 0.000000 6 C 3.119562 3.705336 3.011351 2.491012 1.335616 7 H 1.081050 2.125855 4.262568 4.356768 3.908448 8 H 2.124283 1.081912 3.029494 3.155553 3.695095 9 H 4.429991 3.572334 1.079960 2.127273 3.480722 10 H 4.400292 4.027024 2.111949 1.094344 2.162552 11 H 4.027041 4.400356 3.405290 2.162552 1.094344 12 H 2.998251 3.457873 2.810656 2.799215 2.133971 13 H 3.457925 2.998275 1.081074 2.133971 2.799215 14 H 2.125855 1.081050 3.251065 3.908476 4.356791 15 H 1.081912 2.124283 4.093717 3.695038 3.155553 16 H 3.572354 4.430007 4.090727 3.480722 2.127273 6 7 8 9 10 6 C 0.000000 7 H 3.251032 0.000000 8 H 4.093742 3.099751 0.000000 9 H 4.090727 5.042830 3.293786 0.000000 10 H 3.405290 5.212091 3.504589 2.479210 0.000000 11 H 2.111949 4.602789 4.271745 4.289117 2.369593 12 H 1.081074 2.912110 4.042623 3.848574 3.858642 13 H 2.810656 3.757936 3.273530 1.804462 3.097181 14 H 4.262541 2.523803 1.804194 3.518931 4.602816 15 H 3.029531 1.804194 2.517367 4.884978 4.271635 16 H 1.079960 3.518897 4.885032 5.169684 4.289117 11 12 13 14 15 11 H 0.000000 12 H 3.097181 0.000000 13 H 3.858642 2.235231 0.000000 14 H 5.212146 3.757853 2.912144 0.000000 15 H 3.504606 3.273547 4.042660 3.099751 0.000000 16 H 2.479210 1.804462 3.848574 5.042807 3.293865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842484 2.3927460 1.7388475 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4671545453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724857498427E-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=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 -0.000851846 -0.000039641 -0.000116220 2 6 -0.000851860 0.000039447 -0.000116210 3 6 0.000391910 -0.000004658 0.000029937 4 6 0.000495098 -0.000000349 0.000090162 5 6 0.000495132 0.000000457 0.000090192 6 6 0.000391872 0.000004751 0.000029921 7 1 -0.000100786 0.000024982 -0.000086856 8 1 -0.000045167 -0.000025462 0.000067681 9 1 0.000035467 -0.000000598 0.000004808 10 1 0.000050007 -0.000000296 0.000015333 11 1 0.000050016 0.000000308 0.000015345 12 1 0.000025316 0.000000002 -0.000004871 13 1 0.000025326 0.000000002 -0.000004859 14 1 -0.000100780 -0.000025003 -0.000086855 15 1 -0.000045172 0.000025450 0.000067680 16 1 0.000035467 0.000000607 0.000004810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851860 RMS 0.000221620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036696818 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57688 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052893 -0.664009 -0.427270 2 6 0 -2.053052 0.663559 -0.427243 3 6 0 0.776430 1.505658 0.661633 4 6 0 1.373560 0.734246 -0.250586 5 6 0 1.373731 -0.733965 -0.250550 6 6 0 0.776746 -1.505470 0.661686 7 1 0 -2.497637 -1.262171 0.355817 8 1 0 -1.600329 1.258499 -1.209431 9 1 0 0.798921 2.584840 0.627104 10 1 0 1.919518 1.185009 -1.085062 11 1 0 1.919822 -1.184643 -1.084984 12 1 0 0.221119 -1.117407 1.503965 13 1 0 0.220923 1.117508 1.503951 14 1 0 -2.497940 1.261583 0.355868 15 1 0 -1.600027 -1.258808 -1.209482 16 1 0 0.799489 -2.584649 0.627211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327567 0.000000 3 C 3.728033 3.146546 0.000000 4 C 3.704985 3.431891 1.335584 0.000000 5 C 3.431890 3.705014 2.490935 1.468211 0.000000 6 C 3.146544 3.728031 3.011128 2.490935 1.335584 7 H 1.081120 2.125859 4.298129 4.397678 3.954007 8 H 2.124294 1.082002 3.034955 3.168319 3.705995 9 H 4.449671 3.596766 1.079969 2.127263 3.480682 10 H 4.430757 4.060289 2.111968 1.094353 2.162581 11 H 4.060309 4.430824 3.405251 2.162581 1.094353 12 H 3.017677 3.474660 2.810403 2.799141 2.133978 13 H 3.474717 3.017705 1.081087 2.133978 2.799141 14 H 2.125858 1.081120 3.297660 3.954034 4.397702 15 H 1.082002 2.124294 4.097669 3.705937 3.168319 16 H 3.596786 4.449687 4.090517 3.480682 2.127263 6 7 8 9 10 6 C 0.000000 7 H 3.297626 0.000000 8 H 4.097693 3.099829 0.000000 9 H 4.090517 5.073499 3.299765 0.000000 10 H 3.405251 5.251294 3.522811 2.479270 0.000000 11 H 2.111968 4.647135 4.286711 4.289134 2.369652 12 H 1.081087 2.954799 4.040436 3.848295 3.858593 13 H 2.810403 3.790997 3.270975 1.804441 3.097220 14 H 4.298101 2.523754 1.804404 3.562846 4.647158 15 H 3.034990 1.804404 2.517307 4.888930 4.286598 16 H 1.079969 3.562814 4.888984 5.169489 4.289134 11 12 13 14 15 11 H 0.000000 12 H 3.097220 0.000000 13 H 3.858593 2.234915 0.000000 14 H 5.251352 3.790910 2.954838 0.000000 15 H 3.522831 3.270988 4.040477 3.099829 0.000000 16 H 2.479270 1.804441 3.848295 5.073476 3.299844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880981 2.3529338 1.7171303 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2213688280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723671199794E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727103 -0.000059409 -0.000077334 2 6 -0.000727120 0.000059245 -0.000077324 3 6 0.000312241 -0.000005761 -0.000003151 4 6 0.000446364 0.000002102 0.000084653 5 6 0.000446402 -0.000002008 0.000084688 6 6 0.000312203 0.000005837 -0.000003172 7 1 -0.000077852 0.000038654 -0.000112434 8 1 -0.000046550 -0.000038847 0.000099546 9 1 0.000028140 -0.000000608 0.000001745 10 1 0.000046977 -0.000000810 0.000017848 11 1 0.000046987 0.000000823 0.000017863 12 1 0.000017781 -0.000000668 -0.000010901 13 1 0.000017791 0.000000670 -0.000010885 14 1 -0.000077843 -0.000038668 -0.000112434 15 1 -0.000046559 0.000038833 0.000099546 16 1 0.000028141 0.000000615 0.000001748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727120 RMS 0.000191451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064460477 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83805 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072381 -0.663999 -0.429027 2 6 0 -2.072541 0.663544 -0.429000 3 6 0 0.784496 1.505574 0.661210 4 6 0 1.385843 0.734251 -0.248274 5 6 0 1.386014 -0.733967 -0.248237 6 6 0 0.784812 -1.505383 0.661263 7 1 0 -2.537537 -1.262161 0.342245 8 1 0 -1.599487 1.258447 -1.199269 9 1 0 0.807634 2.584769 0.627224 10 1 0 1.936094 1.185030 -1.079932 11 1 0 1.936403 -1.184660 -1.079850 12 1 0 0.224637 -1.117294 1.500538 13 1 0 0.224446 1.117396 1.500527 14 1 0 -2.537840 1.261563 0.342296 15 1 0 -1.599184 -1.258756 -1.199321 16 1 0 0.808203 -2.584575 0.627332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327543 0.000000 3 C 3.749321 3.171786 0.000000 4 C 3.734580 3.463824 1.335559 0.000000 5 C 3.463825 3.734611 2.490875 1.468218 0.000000 6 C 3.171783 3.749317 3.010957 2.490875 1.335559 7 H 1.081216 2.125884 4.335666 4.441541 4.002738 8 H 2.124311 1.082129 3.034110 3.176691 3.713138 9 H 4.468181 3.619685 1.079978 2.127260 3.480655 10 H 4.462113 4.094485 2.111990 1.094364 2.162604 11 H 4.094509 4.462185 3.405222 2.162604 1.094364 12 H 3.033972 3.488771 2.810222 2.799100 2.133998 13 H 3.488833 3.034007 1.081107 2.133998 2.799100 14 H 2.125884 1.081216 3.346515 4.002764 4.441566 15 H 1.082129 2.124311 4.096953 3.713079 3.176692 16 H 3.619706 4.468198 4.090357 3.480655 2.127260 6 7 8 9 10 6 C 0.000000 7 H 3.346480 0.000000 8 H 4.096976 3.099947 0.000000 9 H 4.090357 5.105904 3.299915 0.000000 10 H 3.405222 5.293837 3.538355 2.479328 0.000000 11 H 2.111990 4.695157 4.299482 4.289150 2.369690 12 H 1.081107 2.998705 4.032434 3.848094 3.858575 13 H 2.810222 3.825240 3.261215 1.804425 3.097270 14 H 4.335637 2.523725 1.804700 3.608913 4.695176 15 H 3.034144 1.804700 2.517203 4.888939 4.299364 16 H 1.079978 3.608882 4.888993 5.169343 4.289150 11 12 13 14 15 11 H 0.000000 12 H 3.097270 0.000000 13 H 3.858576 2.234690 0.000000 14 H 5.293898 3.825149 2.998751 0.000000 15 H 3.538381 3.261222 4.032481 3.099947 0.000000 16 H 2.479328 1.804425 3.848094 5.105882 3.299995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933175 2.3153261 1.6961615 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9903547893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722628341731E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 -0.000624212 -0.000088127 -0.000044978 2 6 -0.000624235 0.000087987 -0.000044969 3 6 0.000248455 -0.000008834 -0.000031686 4 6 0.000404076 0.000005716 0.000081082 5 6 0.000404124 -0.000005637 0.000081128 6 6 0.000248413 0.000008899 -0.000031715 7 1 -0.000048655 0.000058440 -0.000149856 8 1 -0.000057898 -0.000058236 0.000142081 9 1 0.000022263 -0.000000771 -0.000000663 10 1 0.000043520 -0.000001508 0.000021038 11 1 0.000043530 0.000001522 0.000021061 12 1 0.000012449 -0.000001387 -0.000017056 13 1 0.000012458 0.000001386 -0.000017032 14 1 -0.000048641 -0.000058445 -0.000149857 15 1 -0.000057911 0.000058217 0.000142082 16 1 0.000022264 0.000000778 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624235 RMS 0.000169631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106162930 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09917 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091090 -0.663990 -0.430055 2 6 0 -2.091250 0.663532 -0.430028 3 6 0 0.791574 1.505508 0.660002 4 6 0 1.398350 0.734256 -0.245900 5 6 0 1.398524 -0.733968 -0.245861 6 6 0 0.791888 -1.505316 0.660054 7 1 0 -2.580401 -1.262162 0.326292 8 1 0 -1.594146 1.258371 -1.185290 9 1 0 0.815335 2.584716 0.626534 10 1 0 1.953950 1.185044 -1.074007 11 1 0 1.954267 -1.184669 -1.073920 12 1 0 0.226161 -1.117213 1.495626 13 1 0 0.225978 1.117316 1.495621 14 1 0 -2.580704 1.261555 0.326344 15 1 0 -1.593844 -1.258678 -1.185341 16 1 0 0.815904 -2.584520 0.626644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327522 0.000000 3 C 3.768913 3.194959 0.000000 4 C 3.763668 3.495170 1.335539 0.000000 5 C 3.495173 3.763701 2.490829 1.468224 0.000000 6 C 3.194954 3.768908 3.010825 2.490829 1.335539 7 H 1.081340 2.125932 4.375109 4.488156 4.054404 8 H 2.124336 1.082297 3.026192 3.179966 3.715914 9 H 4.485285 3.640811 1.079988 2.127264 3.480639 10 H 4.493991 4.129204 2.112014 1.094378 2.162622 11 H 4.129235 4.494068 3.405201 2.162622 1.094378 12 H 3.046853 3.499941 2.810094 2.799085 2.134031 13 H 3.500012 3.046898 1.081135 2.134031 2.799085 14 H 2.125932 1.081340 3.397514 4.054427 4.488183 15 H 1.082297 2.124336 4.090995 3.715852 3.179969 16 H 3.640833 4.485303 4.090237 3.480639 2.127264 6 7 8 9 10 6 C 0.000000 7 H 3.397478 0.000000 8 H 4.091017 3.100107 0.000000 9 H 4.090237 5.140004 3.293554 0.000000 10 H 3.405201 5.339475 3.550598 2.479389 0.000000 11 H 2.112014 4.746558 4.309534 4.289169 2.369713 12 H 1.081135 3.043870 4.017988 3.847951 3.858582 13 H 2.810094 3.860700 3.243460 1.804416 3.097332 14 H 4.375079 2.523717 1.805088 3.657041 4.746570 15 H 3.026224 1.805088 2.517049 4.884538 4.309410 16 H 1.079988 3.657012 4.884594 5.169236 4.289169 11 12 13 14 15 11 H 0.000000 12 H 3.097332 0.000000 13 H 3.858582 2.234529 0.000000 14 H 5.339542 3.860603 3.043925 0.000000 15 H 3.550631 3.243458 4.018042 3.100107 0.000000 16 H 2.479389 1.804416 3.847951 5.139983 3.293635 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000250 2.2802609 1.6761559 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7774076720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000422 0.000000 -0.000044 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) = 0.721691864189E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-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 -0.000540881 -0.000126469 -0.000018307 2 6 -0.000540913 0.000126348 -0.000018297 3 6 0.000198615 -0.000013386 -0.000056411 4 6 0.000367928 0.000010273 0.000079412 5 6 0.000367988 -0.000010209 0.000079474 6 6 0.000198567 0.000013447 -0.000056451 7 1 -0.000010748 0.000084787 -0.000198921 8 1 -0.000081350 -0.000084080 0.000195184 9 1 0.000017625 -0.000001042 -0.000002562 10 1 0.000039753 -0.000002356 0.000024789 11 1 0.000039761 0.000002373 0.000024823 12 1 0.000009059 -0.000002164 -0.000023237 13 1 0.000009065 0.000002159 -0.000023202 14 1 -0.000010728 -0.000084780 -0.000198923 15 1 -0.000081369 0.000084053 0.000195186 16 1 0.000017627 0.000001049 -0.000002556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540913 RMS 0.000157493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169674318 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36028 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108817 -0.663983 -0.430359 2 6 0 -2.108977 0.663521 -0.430331 3 6 0 0.797632 1.505458 0.658046 4 6 0 1.410896 0.734259 -0.243501 5 6 0 1.411073 -0.733970 -0.243460 6 6 0 0.797944 -1.505265 0.658096 7 1 0 -2.625771 -1.262173 0.307566 8 1 0 -1.584345 1.258268 -1.167108 9 1 0 0.821998 2.584679 0.625084 10 1 0 1.972766 1.185051 -1.067384 11 1 0 1.973093 -1.184673 -1.067289 12 1 0 0.225788 -1.117158 1.489324 13 1 0 0.225615 1.117261 1.489326 14 1 0 -2.626074 1.261556 0.307619 15 1 0 -1.584042 -1.258574 -1.167160 16 1 0 0.822569 -2.584482 0.625196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327504 0.000000 3 C 3.786627 3.215866 0.000000 4 C 3.791884 3.525538 1.335525 0.000000 5 C 3.525543 3.791919 2.490795 1.468229 0.000000 6 C 3.215859 3.786621 3.010724 2.490795 1.335525 7 H 1.081484 2.125998 4.416142 4.536971 4.108374 8 H 2.124364 1.082498 3.010996 3.177909 3.714117 9 H 4.500827 3.659967 1.079999 2.127274 3.480633 10 H 4.525931 4.163947 2.112039 1.094393 2.162636 11 H 4.163987 4.526017 3.405186 2.162636 1.094393 12 H 3.056294 3.508137 2.810008 2.799091 2.134074 13 H 3.508218 3.056351 1.081170 2.134074 2.799091 14 H 2.125998 1.081484 3.450225 4.108395 4.537000 15 H 1.082498 2.124364 4.079659 3.714053 3.177915 16 H 3.659991 4.500847 4.090148 3.480633 2.127274 6 7 8 9 10 6 C 0.000000 7 H 3.450187 0.000000 8 H 4.079680 3.100300 0.000000 9 H 4.090148 5.175539 3.280518 0.000000 10 H 3.405186 5.387573 3.559262 2.479451 0.000000 11 H 2.112040 4.800603 4.316629 4.289191 2.369724 12 H 1.081170 3.090141 3.996982 3.847853 3.858609 13 H 2.810008 3.897264 3.217527 1.804412 3.097403 14 H 4.416111 2.523729 1.805555 3.706837 4.800607 15 H 3.011025 1.805555 2.516843 4.875629 4.316497 16 H 1.079999 3.706810 4.875686 5.169161 4.289191 11 12 13 14 15 11 H 0.000000 12 H 3.097403 0.000000 13 H 3.858609 2.234419 0.000000 14 H 5.387648 3.897157 3.090208 0.000000 15 H 3.559304 3.217513 3.997045 3.100300 0.000000 16 H 2.479451 1.804412 3.847853 5.175520 3.280602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082434 2.2479676 1.6572860 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5850084526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720829293605E-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=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 -0.000474880 -0.000172110 0.000003227 2 6 -0.000474919 0.000172004 0.000003240 3 6 0.000160860 -0.000018579 -0.000077316 4 6 0.000337564 0.000015174 0.000079126 5 6 0.000337639 -0.000015129 0.000079208 6 6 0.000160804 0.000018640 -0.000077368 7 1 0.000036320 0.000116113 -0.000255233 8 1 -0.000117028 -0.000114812 0.000254504 9 1 0.000014047 -0.000001353 -0.000004050 10 1 0.000035914 -0.000003251 0.000028664 11 1 0.000035923 0.000003271 0.000028716 12 1 0.000007201 -0.000002929 -0.000029000 13 1 0.000007208 0.000002920 -0.000028947 14 1 0.000036347 -0.000116093 -0.000255236 15 1 -0.000117056 0.000114773 0.000254506 16 1 0.000014053 0.000001360 -0.000004041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474919 RMS 0.000155810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248409835 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62140 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125471 -0.663977 -0.430011 2 6 0 -2.125630 0.663511 -0.429983 3 6 0 0.802738 1.505422 0.655443 4 6 0 1.423309 0.734263 -0.241108 5 6 0 1.423489 -0.733971 -0.241064 6 6 0 0.803048 -1.505227 0.655492 7 1 0 -2.672838 -1.262194 0.285847 8 1 0 -1.570702 1.258141 -1.144650 9 1 0 0.827692 2.584655 0.622977 10 1 0 1.992152 1.185055 -1.060214 11 1 0 1.992494 -1.184672 -1.060107 12 1 0 0.223802 -1.117126 1.481849 13 1 0 0.223643 1.117227 1.481862 14 1 0 -2.673141 1.261567 0.285900 15 1 0 -1.570400 -1.258443 -1.144703 16 1 0 0.828267 -2.584457 0.623091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327488 0.000000 3 C 3.802487 3.234548 0.000000 4 C 3.818979 3.554666 1.335514 0.000000 5 C 3.554675 3.819017 2.490770 1.468234 0.000000 6 C 3.234538 3.802478 3.010649 2.490770 1.335514 7 H 1.081632 2.126074 4.458243 4.587150 4.163719 8 H 2.124386 1.082718 2.989097 3.170953 3.708121 9 H 4.514816 3.677177 1.080010 2.127288 3.480635 10 H 4.557509 4.198253 2.112065 1.094408 2.162647 11 H 4.198307 4.557607 3.405177 2.162647 1.094408 12 H 3.062619 3.513630 2.809959 2.799114 2.134124 13 H 3.513728 3.062694 1.081210 2.134124 2.799114 14 H 2.126074 1.081632 3.503964 4.163735 4.587182 15 H 1.082718 2.124386 4.063405 3.708053 3.170963 16 H 3.677204 4.514839 4.090086 3.480635 2.127287 6 7 8 9 10 6 C 0.000000 7 H 3.503924 0.000000 8 H 4.063423 3.100502 0.000000 9 H 4.090086 5.212065 3.261356 0.000000 10 H 3.405177 5.437190 3.564603 2.479511 0.000000 11 H 2.112065 4.856226 4.320978 4.289214 2.369727 12 H 1.081210 3.137195 3.969967 3.847795 3.858650 13 H 2.809959 3.934680 3.184038 1.804412 3.097479 14 H 4.458210 2.523761 1.806062 3.757661 4.856216 15 H 2.989123 1.806061 2.516584 4.862607 4.320833 16 H 1.080010 3.757639 4.862666 5.169112 4.289215 11 12 13 14 15 11 H 0.000000 12 H 3.097479 0.000000 13 H 3.858650 2.234353 0.000000 14 H 5.437276 3.934558 3.137279 0.000000 15 H 3.564662 3.184008 3.970044 3.100502 0.000000 16 H 2.479512 1.804413 3.847795 5.212049 3.261443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178713 2.2184370 1.6396120 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4137558599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720014577420E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423944 -0.000219416 0.000019887 2 6 -0.000423992 0.000219321 0.000019900 3 6 0.000133393 -0.000023369 -0.000093787 4 6 0.000312471 0.000019613 0.000079381 5 6 0.000312569 -0.000019596 0.000079501 6 6 0.000133327 0.000023442 -0.000093861 7 1 0.000089811 0.000148610 -0.000310266 8 1 -0.000161817 -0.000146619 0.000311517 9 1 0.000011381 -0.000001629 -0.000005182 10 1 0.000032316 -0.000004041 0.000032018 11 1 0.000032316 0.000004070 0.000032097 12 1 0.000006398 -0.000003575 -0.000033683 13 1 0.000006393 0.000003558 -0.000033602 14 1 0.000089845 -0.000148571 -0.000310269 15 1 -0.000161851 0.000146565 0.000311519 16 1 0.000011385 0.000001637 -0.000005170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423992 RMS 0.000162575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333252003 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88256 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141127 -0.663971 -0.429143 2 6 0 -2.141286 0.663502 -0.429115 3 6 0 0.807070 1.505397 0.652345 4 6 0 1.435480 0.734267 -0.238739 5 6 0 1.435665 -0.733972 -0.238691 6 6 0 0.807376 -1.505202 0.652391 7 1 0 -2.720621 -1.262223 0.261141 8 1 0 -1.554352 1.257990 -1.118202 9 1 0 0.832589 2.584644 0.620357 10 1 0 2.011737 1.185055 -1.052668 11 1 0 2.012100 -1.184668 -1.052546 12 1 0 0.220641 -1.117115 1.473511 13 1 0 0.220500 1.117216 1.473538 14 1 0 -2.720924 1.261585 0.261195 15 1 0 -1.554050 -1.258290 -1.118255 16 1 0 0.833168 -2.584445 0.620474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327473 0.000000 3 C 3.816757 3.251329 0.000000 4 C 3.844924 3.582528 1.335504 0.000000 5 C 3.582542 3.844967 2.490753 1.468240 0.000000 6 C 3.251316 3.816744 3.010598 2.490753 1.335504 7 H 1.081763 2.126146 4.500818 4.637783 4.219431 8 H 2.124392 1.082935 2.961816 3.160195 3.698872 9 H 4.527465 3.692711 1.080023 2.127303 3.480643 10 H 4.588460 4.231836 2.112087 1.094424 2.162657 11 H 4.231908 4.588574 3.405172 2.162657 1.094424 12 H 3.066492 3.516998 2.809943 2.799152 2.134179 13 H 3.517116 3.066590 1.081252 2.134178 2.799152 14 H 2.126146 1.081763 3.557975 4.219442 4.637819 15 H 1.082935 2.124392 4.043250 3.698800 3.160211 16 H 3.692742 4.527491 4.090049 3.480643 2.127303 6 7 8 9 10 6 C 0.000000 7 H 3.557932 0.000000 8 H 4.043264 3.100685 0.000000 9 H 4.090049 5.249069 3.237296 0.000000 10 H 3.405172 5.487302 3.567436 2.479567 0.000000 11 H 2.112087 4.912274 4.323247 4.289238 2.369723 12 H 1.081252 3.184638 3.938108 3.847775 3.858704 13 H 2.809943 3.972635 3.144365 1.804416 3.097555 14 H 4.500782 2.523807 1.806555 3.808798 4.912248 15 H 2.961838 1.806555 2.516280 4.846335 4.323086 16 H 1.080023 3.808781 4.846396 5.169089 4.289238 11 12 13 14 15 11 H 0.000000 12 H 3.097556 0.000000 13 H 3.858704 2.234331 0.000000 14 H 5.487402 3.972496 3.184744 0.000000 15 H 3.567514 3.144313 3.938203 3.100685 0.000000 16 H 2.479567 1.804416 3.847775 5.249057 3.237388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286896 2.1913555 1.6230385 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2617290502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230063338E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-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=9.27D-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 -0.000385839 -0.000261362 0.000031714 2 6 -0.000385892 0.000261276 0.000031730 3 6 0.000114660 -0.000026901 -0.000105003 4 6 0.000291814 0.000022908 0.000079352 5 6 0.000291931 -0.000022914 0.000079506 6 6 0.000114583 0.000026985 -0.000105100 7 1 0.000144362 0.000177522 -0.000354428 8 1 -0.000209892 -0.000174735 0.000356589 9 1 0.000009517 -0.000001811 -0.000005963 10 1 0.000029177 -0.000004601 0.000034290 11 1 0.000029174 0.000004637 0.000034394 12 1 0.000006212 -0.000004000 -0.000036700 13 1 0.000006202 0.000003977 -0.000036595 14 1 0.000144402 -0.000177467 -0.000354430 15 1 -0.000209932 0.000174665 0.000356590 16 1 0.000009522 0.000001821 -0.000005948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385892 RMS 0.000173012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420265810 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140736 -0.663972 -0.429079 2 6 0 -2.140895 0.663503 -0.429051 3 6 0 0.807020 1.505394 0.652397 4 6 0 1.435114 0.734268 -0.238864 5 6 0 1.435299 -0.733973 -0.238816 6 6 0 0.807326 -1.505199 0.652444 7 1 0 -2.721194 -1.262214 0.259193 8 1 0 -1.553001 1.257969 -1.116139 9 1 0 0.832512 2.584643 0.620398 10 1 0 2.011064 1.185058 -1.052960 11 1 0 2.011426 -1.184670 -1.052838 12 1 0 0.220924 -1.117113 1.473752 13 1 0 0.220783 1.117214 1.473779 14 1 0 -2.721497 1.261576 0.259247 15 1 0 -1.552699 -1.258268 -1.116192 16 1 0 0.833090 -2.584443 0.620515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327475 0.000000 3 C 3.816413 3.250925 0.000000 4 C 3.844211 3.581762 1.335472 0.000000 5 C 3.581777 3.844254 2.490735 1.468241 0.000000 6 C 3.250912 3.816400 3.010594 2.490735 1.335472 7 H 1.080992 2.125749 4.501395 4.637769 4.219418 8 H 2.123992 1.082174 2.959499 3.157959 3.696953 9 H 4.527152 3.692326 1.080024 2.127286 3.480634 10 H 4.587547 4.230845 2.112009 1.094387 2.162641 11 H 4.230916 4.587660 3.405124 2.162641 1.094387 12 H 3.066519 3.517022 2.809924 2.799093 2.134102 13 H 3.517139 3.066617 1.081215 2.134102 2.799093 14 H 2.125749 1.080992 3.558714 4.219429 4.637804 15 H 1.082174 2.123992 4.041536 3.696881 3.157975 16 H 3.692358 4.527177 4.090045 3.480634 2.127286 6 7 8 9 10 6 C 0.000000 7 H 3.558671 0.000000 8 H 4.041550 3.099602 0.000000 9 H 4.090045 5.249533 3.235165 0.000000 10 H 3.405124 5.486816 3.565370 2.479506 0.000000 11 H 2.112009 4.911734 4.321531 4.289205 2.369728 12 H 1.081215 3.186262 3.936414 3.847759 3.858609 13 H 2.809924 3.973930 3.142259 1.804389 3.097438 14 H 4.501360 2.523789 1.804739 3.809450 4.911708 15 H 2.959521 1.804739 2.516237 4.844888 4.321371 16 H 1.080024 3.809434 4.844949 5.169086 4.289205 11 12 13 14 15 11 H 0.000000 12 H 3.097438 0.000000 13 H 3.858609 2.234326 0.000000 14 H 5.486916 3.973792 3.186368 0.000000 15 H 3.565448 3.142208 3.936509 3.099602 0.000000 16 H 2.479506 1.804389 3.847758 5.249521 3.235256 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288956 2.1921325 1.6234341 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2730385615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.719215210332E-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 -0.000389055 -0.000000364 0.000027734 2 6 -0.000389049 0.000000277 0.000027744 3 6 0.000103945 -0.000000523 -0.000083701 4 6 0.000306412 0.000000162 0.000059472 5 6 0.000306555 -0.000000093 0.000059585 6 6 0.000103851 0.000000545 -0.000083768 7 1 -0.000103246 0.000000348 -0.000059054 8 1 0.000037607 -0.000000767 0.000063642 9 1 0.000009891 -0.000000012 -0.000006040 10 1 0.000041718 -0.000000015 0.000016355 11 1 0.000041767 0.000000025 0.000016393 12 1 -0.000007353 -0.000000021 -0.000018478 13 1 -0.000007307 0.000000019 -0.000018443 14 1 -0.000103245 -0.000000370 -0.000059052 15 1 0.000037606 0.000000774 0.000063641 16 1 0.000009903 0.000000014 -0.000006031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389055 RMS 0.000109842 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 = 0.0007625045 Magnitude of analytic gradient = 0.0007610060 Magnitude of difference = 0.0000048497 Angle between gradients (degrees)= 0.3469 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693110571 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14376 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156041 -0.663966 -0.427915 2 6 0 -2.156200 0.663493 -0.427887 3 6 0 0.810901 1.505382 0.648924 4 6 0 1.447393 0.734272 -0.236408 5 6 0 1.447585 -0.733974 -0.236355 6 6 0 0.811203 -1.505186 0.648968 7 1 0 -2.768138 -1.262258 0.233721 8 1 0 -1.536798 1.257824 -1.088365 9 1 0 0.836955 2.584645 0.617387 10 1 0 2.031239 1.185054 -1.044935 11 1 0 2.031628 -1.184662 -1.044792 12 1 0 0.216848 -1.117127 1.464657 13 1 0 0.216732 1.117227 1.464703 14 1 0 -2.768440 1.261609 0.233776 15 1 0 -1.536496 -1.258120 -1.088420 16 1 0 0.837539 -2.584444 0.617510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327459 0.000000 3 C 3.829935 3.266801 0.000000 4 C 3.869946 3.609371 1.335495 0.000000 5 C 3.609393 3.869996 2.490743 1.468246 0.000000 6 C 3.266783 3.829918 3.010569 2.490743 1.335495 7 H 1.081840 2.126195 4.543319 4.688055 4.274620 8 H 2.124367 1.083107 2.931066 3.147274 3.687780 9 H 4.539180 3.707074 1.080037 2.127318 3.480657 10 H 4.618756 4.264672 2.112106 1.094439 2.162666 11 H 4.264767 4.618891 3.405171 2.162666 1.094439 12 H 3.068842 3.519047 2.809960 2.799204 2.134236 13 H 3.519191 3.068970 1.081294 2.134236 2.799204 14 H 2.126195 1.081840 3.611573 4.274624 4.688096 15 H 1.083107 2.124367 4.020645 3.687702 3.147298 16 H 3.707112 4.539210 4.090034 3.480657 2.127318 6 7 8 9 10 6 C 0.000000 7 H 3.611528 0.000000 8 H 4.020654 3.100794 0.000000 9 H 4.090034 5.286071 3.210100 0.000000 10 H 3.405171 5.536995 3.569043 2.479614 0.000000 11 H 2.112106 4.967733 4.324499 4.289261 2.369716 12 H 1.081295 3.232091 3.903023 3.847793 3.858770 13 H 2.809960 4.010825 3.100450 1.804421 3.097631 14 H 4.543280 2.523867 1.806935 3.859592 4.967684 15 H 2.931084 1.806935 2.515944 4.828031 4.324318 16 H 1.080037 3.859583 4.828096 5.169089 4.289261 11 12 13 14 15 11 H 0.000000 12 H 3.097632 0.000000 13 H 3.858770 2.234354 0.000000 14 H 5.537114 4.010661 3.232225 0.000000 15 H 3.569147 3.100371 3.903142 3.100794 0.000000 16 H 2.479614 1.804421 3.847793 5.286064 3.210199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403891 2.1661184 1.6073125 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1245503470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718466894090E-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=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.24D-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 -0.000358328 -0.000285437 0.000038540 2 6 -0.000358381 0.000285357 0.000038558 3 6 0.000103561 -0.000029122 -0.000110574 4 6 0.000274181 0.000025050 0.000078745 5 6 0.000274326 -0.000025088 0.000078947 6 6 0.000103471 0.000029228 -0.000110700 7 1 0.000186506 0.000194230 -0.000372739 8 1 -0.000247205 -0.000190583 0.000374843 9 1 0.000008351 -0.000001911 -0.000006388 10 1 0.000026372 -0.000004927 0.000035380 11 1 0.000026361 0.000004973 0.000035519 12 1 0.000006573 -0.000004214 -0.000038002 13 1 0.000006553 0.000004183 -0.000037862 14 1 0.000186548 -0.000194161 -0.000372739 15 1 -0.000247247 0.000190499 0.000374840 16 1 0.000008356 0.000001923 -0.000006368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374843 RMS 0.000179140 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462288351 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155587 -0.663967 -0.427843 2 6 0 -2.155746 0.663494 -0.427814 3 6 0 0.810857 1.505380 0.649000 4 6 0 1.446952 0.734273 -0.236567 5 6 0 1.447144 -0.733975 -0.236514 6 6 0 0.811159 -1.505184 0.649044 7 1 0 -2.768631 -1.262246 0.231546 8 1 0 -1.535405 1.257801 -1.086068 9 1 0 0.836880 2.584643 0.617448 10 1 0 2.030419 1.185057 -1.045313 11 1 0 2.030806 -1.184665 -1.045171 12 1 0 0.217213 -1.117125 1.464979 13 1 0 0.217095 1.117225 1.465024 14 1 0 -2.768933 1.261598 0.231600 15 1 0 -1.535103 -1.258097 -1.086123 16 1 0 0.837464 -2.584443 0.617571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327460 0.000000 3 C 3.829549 3.266349 0.000000 4 C 3.869102 3.608465 1.335460 0.000000 5 C 3.608487 3.869151 2.490724 1.468248 0.000000 6 C 3.266331 3.829532 3.010564 2.490724 1.335460 7 H 1.080997 2.125760 4.543870 4.687895 4.274448 8 H 2.123930 1.082277 2.928601 3.144867 3.685717 9 H 4.538828 3.706643 1.080038 2.127299 3.480647 10 H 4.617662 4.263485 2.112021 1.094399 2.162648 11 H 4.263579 4.617796 3.405119 2.162648 1.094399 12 H 3.068926 3.519120 2.809941 2.799141 2.134154 13 H 3.519263 3.069053 1.081255 2.134154 2.799141 14 H 2.125760 1.080997 3.612277 4.274452 4.687936 15 H 1.082277 2.123930 4.018829 3.685640 3.144891 16 H 3.706680 4.538858 4.090030 3.480647 2.127299 6 7 8 9 10 6 C 0.000000 7 H 3.612232 0.000000 8 H 4.018839 3.099612 0.000000 9 H 4.090030 5.286510 3.207836 0.000000 10 H 3.405119 5.536293 3.566798 2.479547 0.000000 11 H 2.112021 4.966953 4.322635 4.289225 2.369722 12 H 1.081255 3.233834 3.901254 3.847776 3.858668 13 H 2.809940 4.012221 3.098240 1.804393 3.097505 14 H 4.543831 2.523844 1.804954 3.860209 4.966905 15 H 2.928618 1.804954 2.515898 4.826501 4.322454 16 H 1.080038 3.860200 4.826565 5.169086 4.289225 11 12 13 14 15 11 H 0.000000 12 H 3.097505 0.000000 13 H 3.858668 2.234350 0.000000 14 H 5.536410 4.012058 3.233967 0.000000 15 H 3.566900 3.098162 3.901372 3.099612 0.000000 16 H 2.479547 1.804393 3.847776 5.286502 3.207934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405710 2.1669998 1.6077721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1371419560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.718449395605E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361880 -0.000000557 0.000033295 2 6 -0.000361868 0.000000476 0.000033311 3 6 0.000091438 -0.000000285 -0.000086855 4 6 0.000290633 0.000000203 0.000057004 5 6 0.000290810 -0.000000138 0.000057146 6 6 0.000091325 0.000000306 -0.000086937 7 1 -0.000098771 0.000000491 -0.000063321 8 1 0.000037662 -0.000000923 0.000068706 9 1 0.000008724 0.000000010 -0.000006404 10 1 0.000040012 -0.000000024 0.000016129 11 1 0.000040071 0.000000033 0.000016177 12 1 -0.000007921 -0.000000075 -0.000018644 13 1 -0.000007865 0.000000073 -0.000018601 14 1 -0.000098770 -0.000000512 -0.000063319 15 1 0.000037661 0.000000930 0.000068704 16 1 0.000008738 -0.000000008 -0.000006392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361880 RMS 0.000103689 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 = 0.0007205918 Magnitude of analytic gradient = 0.0007183813 Magnitude of difference = 0.0000063907 Angle between gradients (degrees)= 0.4775 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.765885558 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40500 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170527 -0.663960 -0.426514 2 6 0 -2.170685 0.663484 -0.426485 3 6 0 0.814509 1.505377 0.645356 4 6 0 1.459085 0.734278 -0.234102 5 6 0 1.459285 -0.733977 -0.234042 6 6 0 0.814806 -1.505181 0.645396 7 1 0 -2.814763 -1.262294 0.203932 8 1 0 -1.519299 1.257649 -1.055876 9 1 0 0.841055 2.584655 0.614232 10 1 0 2.050474 1.185052 -1.037151 11 1 0 2.050896 -1.184656 -1.036982 12 1 0 0.212921 -1.117162 1.455619 13 1 0 0.212835 1.117261 1.455689 14 1 0 -2.815064 1.261636 0.203989 15 1 0 -1.518999 -1.257942 -1.055932 16 1 0 0.841647 -2.584454 0.614361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327445 0.000000 3 C 3.842574 3.281618 0.000000 4 C 3.894378 3.635555 1.335485 0.000000 5 C 3.635586 3.894434 2.490740 1.468254 0.000000 6 C 3.281594 3.842551 3.010558 2.490740 1.335485 7 H 1.081899 2.126237 4.585463 4.737504 4.328791 8 H 2.124330 1.083268 2.898658 3.133688 3.676132 9 H 4.550416 3.720829 1.080053 2.127330 3.480675 10 H 4.648503 4.296875 2.112119 1.094452 2.162674 11 H 4.297000 4.648664 3.405171 2.162674 1.094453 12 H 3.070610 3.520596 2.810008 2.799269 2.134294 13 H 3.520775 3.070776 1.081335 2.134293 2.799269 14 H 2.126237 1.081899 3.664426 4.328785 4.737552 15 H 1.083268 2.124330 3.996946 3.676048 3.133723 16 H 3.720874 4.550451 4.090039 3.480675 2.127330 6 7 8 9 10 6 C 0.000000 7 H 3.664377 0.000000 8 H 3.996949 3.100880 0.000000 9 H 4.090039 5.322816 3.181427 0.000000 10 H 3.405171 5.585725 3.570561 2.479648 0.000000 11 H 2.112120 5.022005 4.325679 4.289281 2.369708 12 H 1.081335 3.279429 3.866254 3.847848 3.858846 13 H 2.810008 4.049139 3.054170 1.804427 3.097703 14 H 4.585419 2.523929 1.807286 3.909716 5.021927 15 H 2.898671 1.807286 2.515591 4.808831 4.325472 16 H 1.080053 3.909717 4.808899 5.169109 4.289281 11 12 13 14 15 11 H 0.000000 12 H 3.097703 0.000000 13 H 3.858846 2.234422 0.000000 14 H 5.585867 4.048944 3.279599 0.000000 15 H 3.570697 3.054056 3.866404 3.100880 0.000000 16 H 2.479648 1.804427 3.847847 5.322813 3.181534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526370 2.1420590 1.5921387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9966867478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717727275378E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339410 -0.000303257 0.000040319 2 6 -0.000339453 0.000303181 0.000040344 3 6 0.000098781 -0.000029334 -0.000109655 4 6 0.000258771 0.000025417 0.000076753 5 6 0.000258947 -0.000025486 0.000077009 6 6 0.000098676 0.000029462 -0.000109812 7 1 0.000226727 0.000206843 -0.000379795 8 1 -0.000283862 -0.000202167 0.000380863 9 1 0.000007794 -0.000001873 -0.000006428 10 1 0.000024091 -0.000004914 0.000034811 11 1 0.000024074 0.000004970 0.000034987 12 1 0.000007115 -0.000004136 -0.000037115 13 1 0.000007086 0.000004097 -0.000036940 14 1 0.000226768 -0.000206756 -0.000379790 15 1 -0.000283903 0.000202066 0.000380852 16 1 0.000007800 0.000001887 -0.000006403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380863 RMS 0.000184084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511834405 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170019 -0.663961 -0.426438 2 6 0 -2.170178 0.663485 -0.426409 3 6 0 0.814468 1.505375 0.645455 4 6 0 1.458584 0.734278 -0.234288 5 6 0 1.458784 -0.733978 -0.234229 6 6 0 0.814765 -1.505179 0.645495 7 1 0 -2.815177 -1.262281 0.201535 8 1 0 -1.517885 1.257627 -1.053362 9 1 0 0.840980 2.584655 0.614312 10 1 0 2.049536 1.185055 -1.037604 11 1 0 2.049956 -1.184658 -1.037436 12 1 0 0.213351 -1.117160 1.456015 13 1 0 0.213263 1.117260 1.456084 14 1 0 -2.815478 1.261623 0.201591 15 1 0 -1.517585 -1.257919 -1.053418 16 1 0 0.841572 -2.584453 0.614441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327446 0.000000 3 C 3.842153 3.281125 0.000000 4 C 3.893425 3.634534 1.335449 0.000000 5 C 3.634565 3.893482 2.490720 1.468256 0.000000 6 C 3.281102 3.842130 3.010554 2.490720 1.335449 7 H 1.081002 2.125773 4.585990 4.737217 4.328480 8 H 2.123867 1.082386 2.896071 3.131157 3.673966 9 H 4.550032 3.720358 1.080054 2.127311 3.480664 10 H 4.647261 4.295530 2.112034 1.094413 2.162657 11 H 4.295653 4.647420 3.405119 2.162657 1.094413 12 H 3.070745 3.520714 2.809990 2.799207 2.134211 13 H 3.520891 3.070909 1.081296 2.134211 2.799207 14 H 2.125773 1.081002 3.665097 4.328474 4.737264 15 H 1.082386 2.123867 3.995052 3.673882 3.131191 16 H 3.720403 4.550067 4.090036 3.480664 2.127311 6 7 8 9 10 6 C 0.000000 7 H 3.665048 0.000000 8 H 3.995055 3.099623 0.000000 9 H 4.090036 5.323231 3.179054 0.000000 10 H 3.405119 5.584832 3.568194 2.479580 0.000000 11 H 2.112034 5.021015 4.323713 4.289244 2.369713 12 H 1.081296 3.281274 3.864423 3.847833 3.858744 13 H 2.809990 4.050624 3.051867 1.804399 3.097576 14 H 4.585946 2.523904 1.805179 3.910299 5.020939 15 H 2.896084 1.805179 2.515546 4.807237 4.323508 16 H 1.080054 3.910299 4.807305 5.169108 4.289244 11 12 13 14 15 11 H 0.000000 12 H 3.097576 0.000000 13 H 3.858745 2.234420 0.000000 14 H 5.584973 4.050431 3.281442 0.000000 15 H 3.568329 3.051755 3.864571 3.099623 0.000000 16 H 2.479580 1.804400 3.847832 5.323228 3.179161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527910 2.1430200 1.5926485 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0102487209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.717707710238E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000343184 -0.000000788 0.000033666 2 6 -0.000343165 0.000000711 0.000033693 3 6 0.000086469 -0.000000090 -0.000084975 4 6 0.000275900 0.000000245 0.000054742 5 6 0.000276119 -0.000000183 0.000054921 6 6 0.000086333 0.000000111 -0.000085075 7 1 -0.000092341 0.000000669 -0.000065771 8 1 0.000034326 -0.000001075 0.000071059 9 1 0.000008170 0.000000027 -0.000006371 10 1 0.000037897 -0.000000031 0.000015546 11 1 0.000037970 0.000000040 0.000015606 12 1 -0.000007366 -0.000000125 -0.000018013 13 1 -0.000007298 0.000000123 -0.000017959 14 1 -0.000092338 -0.000000688 -0.000065767 15 1 0.000034323 0.000001081 0.000071055 16 1 0.000008187 -0.000000026 -0.000006356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343184 RMS 0.000098749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870530 Magnitude of analytic gradient = 0.0006841541 Magnitude of difference = 0.0000079482 Angle between gradients (degrees)= 0.6185 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822167058 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66621 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184999 -0.663955 -0.425138 2 6 0 -2.185156 0.663476 -0.425107 3 6 0 0.818208 1.505380 0.641818 4 6 0 1.470666 0.734284 -0.231796 5 6 0 1.470877 -0.733980 -0.231727 6 6 0 0.818498 -1.505183 0.641853 7 1 0 -2.859905 -1.262328 0.172345 8 1 0 -1.503283 1.257477 -1.021708 9 1 0 0.845193 2.584675 0.611057 10 1 0 2.069363 1.185050 -1.029433 11 1 0 2.069827 -1.184649 -1.029230 12 1 0 0.209364 -1.117217 1.446716 13 1 0 0.209317 1.117316 1.446816 14 1 0 -2.860204 1.261660 0.172404 15 1 0 -1.502986 -1.257767 -1.021767 16 1 0 0.845795 -2.584472 0.611194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327431 0.000000 3 C 3.855342 3.296563 0.000000 4 C 3.918717 3.661614 1.335475 0.000000 5 C 3.661658 3.918783 2.490741 1.468264 0.000000 6 C 3.296533 3.855311 3.010563 2.490741 1.335475 7 H 1.081912 2.126253 4.627000 4.785774 4.381564 8 H 2.124272 1.083384 2.866722 3.121229 3.665461 9 H 4.561728 3.734656 1.080070 2.127337 3.480695 10 H 4.677990 4.328763 2.112127 1.094465 2.162683 11 H 4.328926 4.678185 3.405174 2.162683 1.094466 12 H 3.072825 3.522543 2.810084 2.799346 2.134352 13 H 3.522767 3.073039 1.081372 2.134351 2.799346 14 H 2.126253 1.081912 3.716243 4.381546 4.785830 15 H 1.083384 2.124272 3.973718 3.665368 3.121278 16 H 3.734713 4.561770 4.090060 3.480695 2.127337 6 7 8 9 10 6 C 0.000000 7 H 3.716190 0.000000 8 H 3.973712 3.100903 0.000000 9 H 4.090061 5.359072 3.153207 0.000000 10 H 3.405174 5.633083 3.573389 2.479667 0.000000 11 H 2.112128 5.074651 4.327951 4.289298 2.369699 12 H 1.081372 3.326483 3.829549 3.847936 3.858931 13 H 2.810083 4.087433 3.007699 1.804432 3.097769 14 H 4.626949 2.523988 1.807527 3.958883 5.074536 15 H 2.866729 1.807527 2.515243 4.790033 4.327712 16 H 1.080070 3.958897 4.790105 5.169147 4.289298 11 12 13 14 15 11 H 0.000000 12 H 3.097770 0.000000 13 H 3.858931 2.234533 0.000000 14 H 5.633255 4.087197 3.326698 0.000000 15 H 3.573569 3.007541 3.829739 3.100903 0.000000 16 H 2.479668 1.804433 3.847935 5.359077 3.153328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650637 2.1183835 1.5771451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8715559097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717017402705E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326498 -0.000305650 0.000037166 2 6 -0.000326519 0.000305577 0.000037200 3 6 0.000099145 -0.000028091 -0.000102710 4 6 0.000243996 0.000024467 0.000073446 5 6 0.000244208 -0.000024574 0.000073768 6 6 0.000099024 0.000028251 -0.000102903 7 1 0.000252886 0.000208940 -0.000366418 8 1 -0.000307187 -0.000203285 0.000365907 9 1 0.000007722 -0.000001757 -0.000006095 10 1 0.000022018 -0.000004651 0.000032881 11 1 0.000021993 0.000004720 0.000033103 12 1 0.000007911 -0.000003846 -0.000034491 13 1 0.000007871 0.000003798 -0.000034274 14 1 0.000252920 -0.000208835 -0.000366401 15 1 -0.000307219 0.000203165 0.000365883 16 1 0.000007730 0.000001773 -0.000006062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366418 RMS 0.000182863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553084193 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184454 -0.663956 -0.425053 2 6 0 -2.184611 0.663476 -0.425022 3 6 0 0.818165 1.505379 0.641929 4 6 0 1.470128 0.734284 -0.232004 5 6 0 1.470338 -0.733981 -0.231935 6 6 0 0.818456 -1.505181 0.641964 7 1 0 -2.860266 -1.262314 0.169776 8 1 0 -1.501855 1.257457 -1.019015 9 1 0 0.845115 2.584675 0.611144 10 1 0 2.068356 1.185052 -1.029942 11 1 0 2.068817 -1.184652 -1.029740 12 1 0 0.209827 -1.117218 1.447161 13 1 0 0.209778 1.117316 1.447260 14 1 0 -2.860565 1.261647 0.169836 15 1 0 -1.501558 -1.257747 -1.019075 16 1 0 0.845716 -2.584472 0.611281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327432 0.000000 3 C 3.854891 3.296035 0.000000 4 C 3.917692 3.660518 1.335440 0.000000 5 C 3.660561 3.917758 2.490723 1.468265 0.000000 6 C 3.296005 3.854860 3.010560 2.490723 1.335440 7 H 1.081007 2.125785 4.627516 4.785410 4.381169 8 H 2.123808 1.082496 2.864034 3.118619 3.663230 9 H 4.561315 3.734151 1.080071 2.127319 3.480685 10 H 4.676656 4.327320 2.112045 1.094428 2.162667 11 H 4.327480 4.676849 3.405124 2.162667 1.094428 12 H 3.072981 3.522680 2.810069 2.799288 2.134273 13 H 3.522901 3.073192 1.081335 2.134273 2.799288 14 H 2.125785 1.081007 3.716898 4.381152 4.785465 15 H 1.082496 2.123808 3.971764 3.663139 3.118667 16 H 3.734207 4.561357 4.090059 3.480685 2.127319 6 7 8 9 10 6 C 0.000000 7 H 3.716845 0.000000 8 H 3.971758 3.099637 0.000000 9 H 4.090059 5.359476 3.150745 0.000000 10 H 3.405125 5.632072 3.570961 2.479601 0.000000 11 H 2.112045 5.073532 4.325935 4.289262 2.369704 12 H 1.081336 3.328399 3.827657 3.847925 3.858835 13 H 2.810068 4.088982 3.005302 1.804407 3.097648 14 H 4.627465 2.523961 1.805402 3.959447 5.073420 15 H 2.864042 1.805402 2.515204 4.788391 4.325698 16 H 1.080071 3.959461 4.788463 5.169148 4.289263 11 12 13 14 15 11 H 0.000000 12 H 3.097649 0.000000 13 H 3.858836 2.234534 0.000000 14 H 5.632243 4.088748 3.328611 0.000000 15 H 3.571139 3.005146 3.827846 3.099637 0.000000 16 H 2.479601 1.804408 3.847924 5.359480 3.150865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651942 2.1193921 1.5776864 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8855878330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.716997680687E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000330277 -0.000001039 0.000029320 2 6 -0.000330244 0.000000962 0.000029368 3 6 0.000087554 0.000000049 -0.000078191 4 6 0.000260897 0.000000272 0.000052284 5 6 0.000261169 -0.000000215 0.000052510 6 6 0.000087389 -0.000000026 -0.000078311 7 1 -0.000084079 0.000000857 -0.000065656 8 1 0.000028196 -0.000001198 0.000070070 9 1 0.000008103 0.000000039 -0.000005948 10 1 0.000035282 -0.000000033 0.000014550 11 1 0.000035372 0.000000041 0.000014625 12 1 -0.000005844 -0.000000163 -0.000016586 13 1 -0.000005761 0.000000162 -0.000016519 14 1 -0.000084073 -0.000000874 -0.000065649 15 1 0.000028190 0.000001202 0.000070062 16 1 0.000008124 -0.000000038 -0.000005929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330277 RMS 0.000094328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568534 Magnitude of analytic gradient = 0.0006535241 Magnitude of difference = 0.0000090766 Angle between gradients (degrees)= 0.7384 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856092638 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92736 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199830 -0.663950 -0.423960 2 6 0 -2.199986 0.663467 -0.423927 3 6 0 0.822289 1.505388 0.638477 4 6 0 1.482225 0.734290 -0.229483 5 6 0 1.482450 -0.733984 -0.229402 6 6 0 0.822571 -1.505189 0.638506 7 1 0 -2.903222 -1.262356 0.139626 8 1 0 -1.489840 1.257319 -0.986873 9 1 0 0.849653 2.584700 0.608018 10 1 0 2.087809 1.185049 -1.021926 11 1 0 2.088328 -1.184645 -1.021677 12 1 0 0.206648 -1.117290 1.438261 13 1 0 0.206651 1.117389 1.438402 14 1 0 -2.903517 1.261680 0.139690 15 1 0 -1.489546 -1.257607 -0.986939 16 1 0 0.850267 -2.584496 0.608167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327417 0.000000 3 C 3.868851 3.312352 0.000000 4 C 3.943404 3.688021 1.335463 0.000000 5 C 3.688082 3.943481 2.490746 1.468275 0.000000 6 C 3.312315 3.868809 3.010578 2.490746 1.335463 7 H 1.081887 2.126247 4.667836 4.832700 4.432774 8 H 2.124201 1.083456 2.837119 3.111329 3.656988 9 H 4.573626 3.749179 1.080088 2.127339 3.480715 10 H 4.707463 4.360600 2.112130 1.094478 2.162694 11 H 4.360813 4.707702 3.405179 2.162694 1.094478 12 H 3.076447 3.525723 2.810180 2.799432 2.134408 13 H 3.526006 3.076721 1.081404 2.134407 2.799431 14 H 2.126247 1.081887 3.766937 4.432738 4.832765 15 H 1.083455 2.124201 3.952303 3.656887 3.111399 16 H 3.749250 4.573677 4.090093 3.480715 2.127339 6 7 8 9 10 6 C 0.000000 7 H 3.766880 0.000000 8 H 3.952284 3.100873 0.000000 9 H 4.090093 5.394748 3.127115 0.000000 10 H 3.405179 5.678854 3.578550 2.479672 0.000000 11 H 2.112131 5.125450 4.332168 4.289311 2.369694 12 H 1.081405 3.373246 3.794485 3.848050 3.859023 13 H 2.810179 4.125690 2.963043 1.804437 3.097829 14 H 4.667774 2.524036 1.807664 4.006994 5.125286 15 H 2.837121 1.807664 2.514925 4.772741 4.331889 16 H 1.080088 4.007027 4.772818 5.169197 4.289311 11 12 13 14 15 11 H 0.000000 12 H 3.097831 0.000000 13 H 3.859023 2.234679 0.000000 14 H 5.679067 4.125398 3.373517 0.000000 15 H 3.578787 2.962829 3.794729 3.100872 0.000000 16 H 2.479672 1.804438 3.848049 5.394760 3.127255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772835 2.0944225 1.5620206 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7429825689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347210461E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316573 -0.000294916 0.000029902 2 6 -0.000316551 0.000294844 0.000029951 3 6 0.000102636 -0.000025450 -0.000090497 4 6 0.000228876 0.000022221 0.000068500 5 6 0.000229135 -0.000022372 0.000068901 6 6 0.000102496 0.000025647 -0.000090730 7 1 0.000264382 0.000201974 -0.000337310 8 1 -0.000316169 -0.000195612 0.000335171 9 1 0.000007973 -0.000001571 -0.000005431 10 1 0.000020151 -0.000004152 0.000029646 11 1 0.000020117 0.000004235 0.000029923 12 1 0.000008689 -0.000003368 -0.000030376 13 1 0.000008637 0.000003310 -0.000030108 14 1 0.000264400 -0.000201845 -0.000337277 15 1 -0.000316182 0.000195466 0.000335126 16 1 0.000007983 0.000001590 -0.000005390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337310 RMS 0.000175888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580034272 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199275 -0.663950 -0.423864 2 6 0 -2.199430 0.663467 -0.423830 3 6 0 0.822239 1.505388 0.638586 4 6 0 1.481684 0.734291 -0.229700 5 6 0 1.481908 -0.733985 -0.229620 6 6 0 0.822521 -1.505189 0.638615 7 1 0 -2.903542 -1.262342 0.136960 8 1 0 -1.488435 1.257303 -0.984069 9 1 0 0.849566 2.584701 0.608099 10 1 0 2.086801 1.185051 -1.022452 11 1 0 2.087318 -1.184647 -1.022205 12 1 0 0.207102 -1.117292 1.438715 13 1 0 0.207103 1.117391 1.438855 14 1 0 -2.903837 1.261666 0.137025 15 1 0 -1.488142 -1.257591 -0.984135 16 1 0 0.850180 -2.584498 0.608248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327418 0.000000 3 C 3.868381 3.311803 0.000000 4 C 3.942364 3.686910 1.335432 0.000000 5 C 3.686969 3.942441 2.490730 1.468276 0.000000 6 C 3.311766 3.868339 3.010577 2.490730 1.335432 7 H 1.081013 2.125794 4.668340 4.832307 4.432348 8 H 2.123756 1.082600 2.834390 3.108733 3.654772 9 H 4.573196 3.748653 1.080090 2.127322 3.480705 10 H 4.706120 4.359149 2.112056 1.094444 2.162679 11 H 4.359359 4.706356 3.405134 2.162679 1.094444 12 H 3.076585 3.525845 2.810170 2.799380 2.134337 13 H 3.526124 3.076856 1.081371 2.134337 2.799380 14 H 2.125794 1.081013 3.767573 4.432314 4.832371 15 H 1.082600 2.123756 3.950333 3.654672 3.108802 16 H 3.748723 4.573246 4.090094 3.480705 2.127322 6 7 8 9 10 6 C 0.000000 7 H 3.767516 0.000000 8 H 3.950315 3.099653 0.000000 9 H 4.090094 5.395140 3.124618 0.000000 10 H 3.405135 5.677807 3.576173 2.479611 0.000000 11 H 2.112056 5.124293 4.330194 4.289278 2.369698 12 H 1.081372 3.375161 3.792550 3.848044 3.858938 13 H 2.810169 4.127247 2.960572 1.804415 3.097721 14 H 4.668278 2.524008 1.805612 4.007540 5.124132 15 H 2.834393 1.805612 2.514894 4.771090 4.329918 16 H 1.080090 4.007572 4.771166 5.169199 4.289279 11 12 13 14 15 11 H 0.000000 12 H 3.097721 0.000000 13 H 3.858938 2.234684 0.000000 14 H 5.678018 4.126958 3.375429 0.000000 15 H 3.576406 2.960361 3.792792 3.099653 0.000000 16 H 2.479611 1.804416 3.848043 5.395152 3.124757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774038 2.0954313 1.5625649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7569057513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.716329005893E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320116 -0.000001217 0.000021398 2 6 -0.000320065 0.000001139 0.000021478 3 6 0.000092584 0.000000123 -0.000067334 4 6 0.000244601 0.000000273 0.000049251 5 6 0.000244936 -0.000000220 0.000049538 6 6 0.000092385 -0.000000094 -0.000067477 7 1 -0.000074634 0.000000986 -0.000062782 8 1 0.000020455 -0.000001237 0.000065780 9 1 0.000008360 0.000000044 -0.000005191 10 1 0.000032178 -0.000000029 0.000013149 11 1 0.000032289 0.000000036 0.000013243 12 1 -0.000003641 -0.000000180 -0.000014484 13 1 -0.000003539 0.000000180 -0.000014400 14 1 -0.000074626 -0.000001001 -0.000062770 15 1 0.000020446 0.000001239 0.000065767 16 1 0.000008387 -0.000000042 -0.000005166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320116 RMS 0.000089944 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 = 0.0006264176 Magnitude of analytic gradient = 0.0006231472 Magnitude of difference = 0.0000093247 Angle between gradients (degrees)= 0.8008 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872956466 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18843 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215309 -0.663945 -0.423129 2 6 0 -2.215461 0.663458 -0.423090 3 6 0 0.826985 1.505398 0.635482 4 6 0 1.493820 0.734297 -0.227167 5 6 0 1.494064 -0.733989 -0.227070 6 6 0 0.827256 -1.505198 0.635503 7 1 0 -2.944492 -1.262376 0.106518 8 1 0 -1.479749 1.257184 -0.952388 9 1 0 0.854658 2.584727 0.605261 10 1 0 2.105710 1.185051 -1.014768 11 1 0 2.106304 -1.184643 -1.014458 12 1 0 0.205150 -1.117373 1.430530 13 1 0 0.205220 1.117472 1.430726 14 1 0 -2.944781 1.261690 0.106592 15 1 0 -1.479462 -1.257471 -0.952463 16 1 0 0.855289 -2.584522 0.605426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327404 0.000000 3 C 3.883588 3.329551 0.000000 4 C 3.968768 3.715127 1.335450 0.000000 5 C 3.715211 3.968861 2.490752 1.468287 0.000000 6 C 3.329505 3.883531 3.010595 2.490752 1.335451 7 H 1.081829 2.126219 4.707910 4.878182 4.482327 8 H 2.124123 1.083484 2.811399 3.105071 3.651632 9 H 4.586519 3.764891 1.080107 2.127335 3.480732 10 H 4.737091 4.392569 2.112129 1.094489 2.162706 11 H 4.392850 4.737388 3.405184 2.162706 1.094489 12 H 3.082251 3.530811 2.810286 2.799520 2.134461 13 H 3.531173 3.082606 1.081429 2.134460 2.799520 14 H 2.126219 1.081829 3.816456 4.482267 4.878259 15 H 1.083484 2.124123 3.933791 3.651521 3.105171 16 H 3.764985 4.586581 4.090128 3.480732 2.127335 6 7 8 9 10 6 C 0.000000 7 H 3.816395 0.000000 8 H 3.933754 3.100796 0.000000 9 H 4.090129 5.429778 3.104528 0.000000 10 H 3.405185 5.722913 3.586727 2.479661 0.000000 11 H 2.112130 5.174280 4.338911 4.289320 2.369695 12 H 1.081430 3.419690 3.762407 3.848179 3.859116 13 H 2.810285 4.163879 2.921963 1.804439 3.097882 14 H 4.707831 2.524066 1.807699 4.053990 5.174049 15 H 2.811397 1.807699 2.514655 4.757847 4.338578 16 H 1.080107 4.054049 4.757929 5.169249 4.289320 11 12 13 14 15 11 H 0.000000 12 H 3.097883 0.000000 13 H 3.859116 2.234845 0.000000 14 H 5.723178 4.163511 3.420035 0.000000 15 H 3.587042 2.921678 3.762725 3.100795 0.000000 16 H 2.479662 1.804440 3.848177 5.429799 3.104697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889333 2.0697008 1.5465489 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6060371933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725172756E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306211 -0.000272937 0.000020170 2 6 -0.000306128 0.000272863 0.000020244 3 6 0.000106803 -0.000021822 -0.000074863 4 6 0.000212593 0.000019029 0.000061971 5 6 0.000212917 -0.000019231 0.000062476 6 6 0.000106635 0.000022065 -0.000075146 7 1 0.000260505 0.000187119 -0.000297159 8 1 -0.000309764 -0.000180563 0.000293824 9 1 0.000008333 -0.000001347 -0.000004544 10 1 0.000018412 -0.000003493 0.000025481 11 1 0.000018370 0.000003595 0.000025824 12 1 0.000009251 -0.000002781 -0.000025382 13 1 0.000009189 0.000002711 -0.000025053 14 1 0.000260497 -0.000186959 -0.000297102 15 1 -0.000309749 0.000180384 0.000293751 16 1 0.000008346 0.000001369 -0.000004492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309764 RMS 0.000163734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587916990 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214768 -0.663945 -0.423021 2 6 0 -2.214920 0.663459 -0.422982 3 6 0 0.826924 1.505399 0.635577 4 6 0 1.493306 0.734298 -0.227381 5 6 0 1.493549 -0.733990 -0.227285 6 6 0 0.827196 -1.505199 0.635598 7 1 0 -2.944790 -1.262362 0.103827 8 1 0 -1.478398 1.257173 -0.949539 9 1 0 0.854563 2.584730 0.605325 10 1 0 2.104765 1.185053 -1.015278 11 1 0 2.105354 -1.184645 -1.014970 12 1 0 0.205561 -1.117378 1.430958 13 1 0 0.205628 1.117477 1.431151 14 1 0 -2.945079 1.261677 0.103901 15 1 0 -1.478111 -1.257460 -0.949614 16 1 0 0.855193 -2.584524 0.605490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327404 0.000000 3 C 3.883114 3.328998 0.000000 4 C 3.967766 3.714057 1.335424 0.000000 5 C 3.714139 3.967858 2.490739 1.468288 0.000000 6 C 3.328952 3.883057 3.010597 2.490739 1.335424 7 H 1.081019 2.125800 4.708406 4.877811 4.481926 8 H 2.123714 1.082693 2.808686 3.102568 3.649499 9 H 4.586085 3.764362 1.080108 2.127320 3.480724 10 H 4.735813 4.391190 2.112065 1.094461 2.162693 11 H 4.391468 4.736107 3.405146 2.162693 1.094461 12 H 3.082342 3.530893 2.810281 2.799478 2.134401 13 H 3.531251 3.082693 1.081402 2.134401 2.799478 14 H 2.125800 1.081019 3.817078 4.481867 4.877887 15 H 1.082693 2.123714 3.931845 3.649388 3.102667 16 H 3.764454 4.586147 4.090131 3.480724 2.127320 6 7 8 9 10 6 C 0.000000 7 H 3.817018 0.000000 8 H 3.931808 3.099668 0.000000 9 H 4.090132 5.430165 3.102050 0.000000 10 H 3.405147 5.721909 3.584491 2.479608 0.000000 11 H 2.112065 5.173171 4.337053 4.289291 2.369698 12 H 1.081403 3.421551 3.760449 3.848178 3.859045 13 H 2.810280 4.165400 2.919442 1.804421 3.097790 14 H 4.708329 2.524040 1.805799 4.054525 5.172944 15 H 2.808685 1.805799 2.514634 4.756220 4.336724 16 H 1.080108 4.054583 4.756301 5.169254 4.289292 11 12 13 14 15 11 H 0.000000 12 H 3.097790 0.000000 13 H 3.859045 2.234854 0.000000 14 H 5.722171 4.165035 3.421891 0.000000 15 H 3.584800 2.919161 3.760764 3.099669 0.000000 16 H 2.479608 1.804422 3.848176 5.430186 3.102217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890560 2.0706646 1.5470692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6193189079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.715709670580E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000309425 -0.000001304 0.000011750 2 6 -0.000309343 0.000001224 0.000011878 3 6 0.000098836 0.000000121 -0.000054058 4 6 0.000226391 0.000000250 0.000045400 5 6 0.000226812 -0.000000202 0.000045764 6 6 0.000098591 -0.000000085 -0.000054228 7 1 -0.000064909 0.000001038 -0.000057760 8 1 0.000012565 -0.000001200 0.000059133 9 1 0.000008727 0.000000041 -0.000004221 10 1 0.000028699 -0.000000020 0.000011440 11 1 0.000028837 0.000000025 0.000011559 12 1 -0.000001162 -0.000000175 -0.000011973 13 1 -0.000001036 0.000000177 -0.000011869 14 1 -0.000064895 -0.000001051 -0.000057740 15 1 0.000012550 0.000001199 0.000059112 16 1 0.000008761 -0.000000038 -0.000004188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309425 RMS 0.000085235 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 = 0.0005933153 Magnitude of analytic gradient = 0.0005905281 Magnitude of difference = 0.0000087766 Angle between gradients (degrees)= 0.8056 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868965222 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44944 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231551 -0.663941 -0.422735 2 6 0 -2.231697 0.663450 -0.422687 3 6 0 0.832424 1.505405 0.632945 4 6 0 1.505436 0.734305 -0.224873 5 6 0 1.505707 -0.733994 -0.224753 6 6 0 0.832680 -1.505203 0.632956 7 1 0 -2.983685 -1.262386 0.073606 8 1 0 -1.473256 1.257076 -0.918985 9 1 0 0.860336 2.584752 0.602895 10 1 0 2.122927 1.185057 -1.008107 11 1 0 2.123623 -1.184646 -1.007711 12 1 0 0.205107 -1.117458 1.423739 13 1 0 0.205269 1.117559 1.424008 14 1 0 -2.983963 1.261693 0.073696 15 1 0 -1.472980 -1.257364 -0.919077 16 1 0 0.860991 -2.584544 0.603084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327391 0.000000 3 C 3.899804 3.348446 0.000000 4 C 3.994911 3.743036 1.335437 0.000000 5 C 3.743154 3.995024 2.490756 1.468299 0.000000 6 C 3.348390 3.899724 3.010608 2.490756 1.335437 7 H 1.081756 2.126179 4.747233 4.922202 4.530215 8 H 2.124049 1.083484 2.790397 3.102852 3.649731 9 H 4.600619 3.782049 1.080126 2.127325 3.480745 10 H 4.766858 4.424652 2.112125 1.094499 2.162721 11 H 4.425027 4.767234 3.405190 2.162721 1.094500 12 H 3.090702 3.538211 2.810390 2.799607 2.134509 13 H 3.538686 3.091166 1.081448 2.134508 2.799607 14 H 2.126178 1.081755 3.864838 4.530120 4.922293 15 H 1.083484 2.124049 3.918745 3.649607 3.102995 16 H 3.782173 4.600695 4.090159 3.480745 2.127324 6 7 8 9 10 6 C 0.000000 7 H 3.864773 0.000000 8 H 3.918679 3.100697 0.000000 9 H 4.090159 5.464167 3.086178 0.000000 10 H 3.405191 5.765203 3.598008 2.479640 0.000000 11 H 2.112126 5.221099 4.348265 4.289325 2.369703 12 H 1.081449 3.465870 3.734122 3.848307 3.859207 13 H 2.810389 4.202041 2.885572 1.804438 3.097927 14 H 4.747131 2.524079 1.807671 4.099899 5.220776 15 H 2.790394 1.807671 2.514440 4.745801 4.347861 16 H 1.080126 4.099998 4.745887 5.169297 4.289325 11 12 13 14 15 11 H 0.000000 12 H 3.097929 0.000000 13 H 3.859207 2.235016 0.000000 14 H 5.765540 4.201564 3.466312 0.000000 15 H 3.598429 2.885192 3.734545 3.100696 0.000000 16 H 2.479640 1.804440 3.848305 5.464198 3.086390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997280 2.0440601 1.5306712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4582282915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156306189E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292661 -0.000245621 0.000010077 2 6 -0.000292484 0.000245542 0.000010187 3 6 0.000109334 -0.000017622 -0.000058067 4 6 0.000194883 0.000015281 0.000054151 5 6 0.000195294 -0.000015546 0.000054794 6 6 0.000109124 0.000017923 -0.000058414 7 1 0.000246438 0.000168404 -0.000254010 8 1 -0.000292935 -0.000162190 0.000250077 9 1 0.000008596 -0.000001100 -0.000003576 10 1 0.000016784 -0.000002757 0.000020835 11 1 0.000016737 0.000002880 0.000021263 12 1 0.000009417 -0.000002163 -0.000020131 13 1 0.000009347 0.000002078 -0.000019725 14 1 0.000246388 -0.000168196 -0.000253917 15 1 -0.000292875 0.000161961 0.000249966 16 1 0.000008614 0.000001127 -0.000003510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292935 RMS 0.000148932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573528581 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231049 -0.663942 -0.422619 2 6 0 -2.231196 0.663450 -0.422572 3 6 0 0.832356 1.505408 0.633020 4 6 0 1.504972 0.734305 -0.225073 5 6 0 1.505241 -0.733994 -0.224955 6 6 0 0.832613 -1.505205 0.633031 7 1 0 -2.983960 -1.262374 0.070964 8 1 0 -1.472003 1.257069 -0.916169 9 1 0 0.860236 2.584756 0.602939 10 1 0 2.122084 1.185058 -1.008574 11 1 0 2.122775 -1.184647 -1.008181 12 1 0 0.205457 -1.117464 1.424118 13 1 0 0.205615 1.117565 1.424384 14 1 0 -2.984239 1.261681 0.071054 15 1 0 -1.471727 -1.257358 -0.916261 16 1 0 0.860890 -2.584548 0.603127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327392 0.000000 3 C 3.899347 3.347913 0.000000 4 C 3.993992 3.742055 1.335416 0.000000 5 C 3.742171 3.994104 2.490746 1.468300 0.000000 6 C 3.347857 3.899268 3.010613 2.490746 1.335415 7 H 1.081027 2.125801 4.747714 4.921877 4.529865 8 H 2.123682 1.082772 2.787782 3.100528 3.647751 9 H 4.600201 3.781539 1.080127 2.127312 3.480739 10 H 4.765702 4.423406 2.112073 1.094477 2.162710 11 H 4.423777 4.766074 3.405160 2.162710 1.094477 12 H 3.090741 3.538248 2.810390 2.799575 2.134462 13 H 3.538717 3.091199 1.081427 2.134462 2.799575 14 H 2.125801 1.081027 3.865437 4.529772 4.921968 15 H 1.082772 2.123682 3.916880 3.647629 3.100670 16 H 3.781662 4.600276 4.090164 3.480739 2.127312 6 7 8 9 10 6 C 0.000000 7 H 3.865374 0.000000 8 H 3.916814 3.099684 0.000000 9 H 4.090165 5.464545 3.083793 0.000000 10 H 3.405161 5.764288 3.595996 2.479595 0.000000 11 H 2.112073 5.220090 4.346593 4.289302 2.369705 12 H 1.081428 3.467622 3.732187 3.848311 3.859152 13 H 2.810390 4.203480 2.883063 1.804425 3.097854 14 H 4.747613 2.524055 1.805959 4.100417 5.219771 15 H 2.787780 1.805959 2.514427 4.744245 4.346193 16 H 1.080127 4.100514 4.744330 5.169304 4.289303 11 12 13 14 15 11 H 0.000000 12 H 3.097854 0.000000 13 H 3.859152 2.235029 0.000000 14 H 5.764621 4.203007 3.468060 0.000000 15 H 3.596412 2.882688 3.732607 3.099684 0.000000 16 H 2.479595 1.804426 3.848310 5.464576 3.084003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998583 2.0449397 1.5311448 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4704464925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.715143753879E-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 -0.000295552 -0.000001280 0.000002390 2 6 -0.000295429 0.000001193 0.000002582 3 6 0.000103690 0.000000067 -0.000040369 4 6 0.000206231 0.000000212 0.000040715 5 6 0.000206765 -0.000000170 0.000041182 6 6 0.000103382 -0.000000020 -0.000040577 7 1 -0.000055764 0.000001001 -0.000051679 8 1 0.000005819 -0.000001092 0.000051549 9 1 0.000008998 0.000000033 -0.000003192 10 1 0.000025040 -0.000000009 0.000009582 11 1 0.000025215 0.000000013 0.000009733 12 1 0.000001176 -0.000000153 -0.000009382 13 1 0.000001334 0.000000157 -0.000009251 14 1 -0.000055744 -0.000001011 -0.000051648 15 1 0.000005797 0.000001087 0.000051517 16 1 0.000009040 -0.000000030 -0.000003150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295552 RMS 0.000079941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005559398 Magnitude of analytic gradient = 0.0005538447 Magnitude of difference = 0.0000076828 Angle between gradients (degrees)= 0.7632 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854650193 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71044 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248518 -0.663939 -0.422803 2 6 0 -2.248655 0.663442 -0.422741 3 6 0 0.838627 1.505409 0.630922 4 6 0 1.517009 0.734312 -0.222638 5 6 0 1.517316 -0.733999 -0.222487 6 6 0 0.838861 -1.505203 0.630919 7 1 0 -3.020926 -1.262389 0.041187 8 1 0 -1.470136 1.256992 -0.886980 9 1 0 0.866708 2.584773 0.600982 10 1 0 2.139321 1.185066 -1.002060 11 1 0 2.140160 -1.184653 -1.001542 12 1 0 0.206585 -1.117537 1.418002 13 1 0 0.206878 1.117642 1.418376 14 1 0 -3.021187 1.261688 0.041304 15 1 0 -1.469879 -1.257284 -0.887101 16 1 0 0.867397 -2.584561 0.601205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327381 0.000000 3 C 3.917508 3.369039 0.000000 4 C 4.021737 3.771643 1.335424 0.000000 5 C 3.771809 4.021876 2.490757 1.468311 0.000000 6 C 3.368971 3.917395 3.010612 2.490757 1.335424 7 H 1.081685 2.126137 4.785879 4.964804 4.576501 8 H 2.123986 1.083472 2.774189 3.104445 3.651091 9 H 4.615939 3.800659 1.080144 2.127309 3.480752 10 H 4.796612 4.456684 2.112120 1.094509 2.162738 11 H 4.457194 4.797100 3.405196 2.162738 1.094510 12 H 3.101909 3.548017 2.810483 2.799689 2.134554 13 H 3.548653 3.102524 1.081459 2.134552 2.799688 14 H 2.126136 1.081685 3.912188 4.576354 4.964914 15 H 1.083472 2.123985 3.907181 3.650954 3.104653 16 H 3.800829 4.616034 4.090179 3.480752 2.127309 6 7 8 9 10 6 C 0.000000 7 H 3.912123 0.000000 8 H 3.907072 3.100601 0.000000 9 H 4.090180 5.497975 3.072113 0.000000 10 H 3.405197 5.805734 3.612007 2.479610 0.000000 11 H 2.112122 5.265941 4.359931 4.289328 2.369720 12 H 1.081461 3.511898 3.709815 3.848426 3.859294 13 H 2.810482 4.240273 2.854201 1.804434 3.097966 14 H 4.785740 2.524077 1.807621 4.144819 5.265484 15 H 2.774189 1.807621 2.514277 4.736605 4.359428 16 H 1.080144 4.144974 4.736696 5.169334 4.289329 11 12 13 14 15 11 H 0.000000 12 H 3.097969 0.000000 13 H 3.859294 2.235179 0.000000 14 H 5.806171 4.239638 3.512475 0.000000 15 H 3.612582 2.853691 3.710392 3.100600 0.000000 16 H 2.479610 1.804436 3.848423 5.498019 3.072388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095089 2.0176204 1.5144606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2995585006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000407 0.000000 -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) = 0.714641842374E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-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 -0.000274626 -0.000218976 0.000001407 2 6 -0.000274318 0.000218887 0.000001573 3 6 0.000108887 -0.000013402 -0.000042217 4 6 0.000175837 0.000011506 0.000045664 5 6 0.000176379 -0.000011845 0.000046495 6 6 0.000108608 0.000013777 -0.000042653 7 1 0.000229140 0.000150021 -0.000214535 8 1 -0.000272493 -0.000144491 0.000210479 9 1 0.000008630 -0.000000855 -0.000002658 10 1 0.000015182 -0.000002041 0.000016242 11 1 0.000015137 0.000002189 0.000016779 12 1 0.000009197 -0.000001592 -0.000015218 13 1 0.000009124 0.000001491 -0.000014712 14 1 0.000229030 -0.000149744 -0.000214395 15 1 -0.000272370 0.000144188 0.000210319 16 1 0.000008655 0.000000886 -0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274626 RMS 0.000134089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543631038 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248065 -0.663939 -0.422686 2 6 0 -2.248202 0.663442 -0.422624 3 6 0 0.838555 1.505412 0.630979 4 6 0 1.516600 0.734313 -0.222821 5 6 0 1.516906 -0.733999 -0.222671 6 6 0 0.838791 -1.505206 0.630976 7 1 0 -3.021168 -1.262378 0.038640 8 1 0 -1.469010 1.256988 -0.884252 9 1 0 0.866608 2.584777 0.601009 10 1 0 2.138589 1.185067 -1.002477 11 1 0 2.139421 -1.184654 -1.001964 12 1 0 0.206875 -1.117545 1.418329 13 1 0 0.207162 1.117650 1.418700 14 1 0 -3.021430 1.261678 0.038757 15 1 0 -1.468753 -1.257281 -0.884373 16 1 0 0.867295 -2.584565 0.601230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327381 0.000000 3 C 3.917080 3.368541 0.000000 4 C 4.020915 3.770767 1.335407 0.000000 5 C 3.770930 4.021052 2.490751 1.468312 0.000000 6 C 3.368473 3.916968 3.010618 2.490751 1.335407 7 H 1.081036 2.125800 4.786334 4.964522 4.576197 8 H 2.123660 1.082838 2.771732 3.102346 3.649303 9 H 4.615549 3.800184 1.080145 2.127299 3.480748 10 H 4.795593 4.455587 2.112081 1.094492 2.162730 11 H 4.456090 4.796075 3.405173 2.162730 1.094492 12 H 3.101907 3.548018 2.810489 2.799666 2.134518 13 H 3.548647 3.102514 1.081444 2.134518 2.799666 14 H 2.125800 1.081036 3.912751 4.576052 4.964631 15 H 1.082838 2.123660 3.905437 3.649168 3.102552 16 H 3.800352 4.615643 4.090187 3.480748 2.127299 6 7 8 9 10 6 C 0.000000 7 H 3.912686 0.000000 8 H 3.905327 3.099698 0.000000 9 H 4.090187 5.498333 3.069876 0.000000 10 H 3.405174 5.804912 3.610252 2.479575 0.000000 11 H 2.112081 5.265034 4.358469 4.289310 2.369721 12 H 1.081445 3.513514 3.707949 3.848435 3.859254 13 H 2.810487 4.241605 2.851764 1.804425 3.097911 14 H 4.786197 2.524056 1.806093 4.145305 5.264582 15 H 2.771734 1.806093 2.514269 4.735154 4.357972 16 H 1.080145 4.145460 4.735242 5.169342 4.289311 11 12 13 14 15 11 H 0.000000 12 H 3.097912 0.000000 13 H 3.859254 2.235195 0.000000 14 H 5.805345 4.240976 3.514085 0.000000 15 H 3.610820 2.851262 3.708522 3.099699 0.000000 16 H 2.479574 1.804426 3.848433 5.498377 3.070150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096425 2.0184018 1.5148804 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3105694259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.714631789071E-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 -0.000277282 -0.000001193 -0.000005235 2 6 -0.000277100 0.000001094 -0.000004952 3 6 0.000105488 0.000000000 -0.000027893 4 6 0.000184599 0.000000176 0.000035402 5 6 0.000185295 -0.000000137 0.000036018 6 6 0.000105084 0.000000064 -0.000028154 7 1 -0.000047641 0.000000913 -0.000045632 8 1 0.000000844 -0.000000959 0.000044326 9 1 0.000009033 0.000000024 -0.000002242 10 1 0.000021397 0.000000000 0.000007731 11 1 0.000021624 0.000000002 0.000007928 12 1 0.000003082 -0.000000125 -0.000006985 13 1 0.000003289 0.000000132 -0.000006816 14 1 -0.000047611 -0.000000921 -0.000045586 15 1 0.000000813 0.000000949 0.000044278 16 1 0.000009087 -0.000000019 -0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277282 RMS 0.000073936 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 = 0.0005137075 Magnitude of analytic gradient = 0.0005122419 Magnitude of difference = 0.0000065024 Angle between gradients (degrees)= 0.7076 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848018563 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97148 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266068 -0.663938 -0.423306 2 6 0 -2.266190 0.663434 -0.423222 3 6 0 0.845534 1.505407 0.629421 4 6 0 1.528445 0.734320 -0.220507 5 6 0 1.528807 -0.734004 -0.220307 6 6 0 0.845737 -1.505197 0.629398 7 1 0 -3.056455 -1.262386 0.009215 8 1 0 -1.469857 1.256926 -0.856252 9 1 0 0.873718 2.584787 0.599533 10 1 0 2.154770 1.185079 -0.996717 11 1 0 2.155822 -1.184666 -0.996019 12 1 0 0.209520 -1.117609 1.413347 13 1 0 0.210006 1.117721 1.413876 14 1 0 -3.056688 1.261680 0.009374 15 1 0 -1.469629 -1.257227 -0.856418 16 1 0 0.874455 -2.584571 0.599806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327372 0.000000 3 C 3.936542 3.391136 0.000000 4 C 4.049022 3.800708 1.335411 0.000000 5 C 3.800946 4.049199 2.490755 1.468323 0.000000 6 C 3.391051 3.936376 3.010604 2.490756 1.335411 7 H 1.081632 2.126101 4.823988 5.006088 4.621309 8 H 2.123938 1.083464 2.762246 3.109197 3.655162 9 H 4.632350 3.820556 1.080162 2.127290 3.480755 10 H 4.826124 4.488419 2.112117 1.094518 2.162758 11 H 4.489127 4.826775 3.405202 2.162759 1.094519 12 H 3.115709 3.560090 2.810563 2.799764 2.134595 13 H 3.560966 3.116544 1.081465 2.134593 2.799763 14 H 2.126100 1.081631 3.958687 4.621083 5.006224 15 H 1.083463 2.123937 3.898698 3.655009 3.109504 16 H 3.820794 4.632470 4.090188 3.480755 2.127290 6 7 8 9 10 6 C 0.000000 7 H 3.958622 0.000000 8 H 3.898519 3.100526 0.000000 9 H 4.090189 5.531319 3.061841 0.000000 10 H 3.405203 5.844558 3.628060 2.479575 0.000000 11 H 2.112118 5.308895 4.373380 4.289330 2.369745 12 H 1.081467 3.557969 3.689147 3.848531 3.859375 13 H 2.810562 4.278756 2.827507 1.804426 3.098000 14 H 4.823791 2.524067 1.807586 4.188913 5.308238 15 H 2.762255 1.807585 2.514153 4.729920 4.372735 16 H 1.080162 4.189156 4.730011 5.169359 4.289331 11 12 13 14 15 11 H 0.000000 12 H 3.098004 0.000000 13 H 3.859375 2.235330 0.000000 14 H 5.845142 4.277882 3.558741 0.000000 15 H 3.628863 2.826812 3.689957 3.100524 0.000000 16 H 2.479575 1.804429 3.848528 5.531378 3.062214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182359 1.9906671 1.4980656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1318097304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000401 0.000000 -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) = 0.714180755525E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252402 -0.000197589 -0.000004968 2 6 -0.000251902 0.000197483 -0.000004724 3 6 0.000105259 -0.000009553 -0.000028526 4 6 0.000155866 0.000008081 0.000037108 5 6 0.000156609 -0.000008517 0.000038215 6 6 0.000104866 0.000010030 -0.000029097 7 1 0.000215082 0.000135225 -0.000182521 8 1 -0.000254839 -0.000130446 0.000178596 9 1 0.000008397 -0.000000627 -0.000001869 10 1 0.000013547 -0.000001406 0.000012052 11 1 0.000013514 0.000001588 0.000012742 12 1 0.000008687 -0.000001112 -0.000010974 13 1 0.000008621 0.000000990 -0.000010329 14 1 0.000214881 -0.000134837 -0.000182316 15 1 -0.000254620 0.000130024 0.000178366 16 1 0.000008434 0.000000664 -0.000001754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254839 RMS 0.000121196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580037017 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265655 -0.663938 -0.423191 2 6 0 -2.265778 0.663434 -0.423107 3 6 0 0.845461 1.505412 0.629466 4 6 0 1.528082 0.734320 -0.220674 5 6 0 1.528441 -0.734004 -0.220476 6 6 0 0.845665 -1.505201 0.629443 7 1 0 -3.056651 -1.262377 0.006759 8 1 0 -1.468856 1.256924 -0.853616 9 1 0 0.873620 2.584792 0.599548 10 1 0 2.154127 1.185079 -0.997094 11 1 0 2.155170 -1.184665 -0.996401 12 1 0 0.209765 -1.117618 1.413635 13 1 0 0.210242 1.117730 1.414159 14 1 0 -3.056885 1.261672 0.006919 15 1 0 -1.468627 -1.257226 -0.853782 16 1 0 0.874355 -2.584576 0.599820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327372 0.000000 3 C 3.936141 3.390670 0.000000 4 C 4.048281 3.799917 1.335399 0.000000 5 C 3.800153 4.048455 2.490752 1.468324 0.000000 6 C 3.390586 3.935977 3.010613 2.490752 1.335399 7 H 1.081046 2.125797 4.824406 5.005826 4.621026 8 H 2.123644 1.082891 2.759953 3.107308 3.653553 9 H 4.631986 3.820112 1.080163 2.127283 3.480753 10 H 4.825216 4.487442 2.112088 1.094507 2.162753 11 H 4.488142 4.825860 3.405187 2.162752 1.094507 12 H 3.115679 3.560068 2.810572 2.799750 2.134569 13 H 3.560936 3.116505 1.081455 2.134569 2.799750 14 H 2.125797 1.081046 3.959202 4.620802 5.005961 15 H 1.082891 2.123645 3.897076 3.653402 3.107613 16 H 3.820348 4.632104 4.090197 3.480753 2.127283 6 7 8 9 10 6 C 0.000000 7 H 3.959138 0.000000 8 H 3.896897 3.099712 0.000000 9 H 4.090198 5.531649 3.059757 0.000000 10 H 3.405188 5.843798 3.626535 2.479549 0.000000 11 H 2.112088 5.308056 4.372106 4.289317 2.369745 12 H 1.081456 3.559456 3.687363 3.848544 3.859349 13 H 2.810571 4.279985 2.825164 1.804421 3.097962 14 H 4.824212 2.524049 1.806206 4.189358 5.307406 15 H 2.759963 1.806205 2.514150 4.728572 4.371470 16 H 1.080162 4.189599 4.728661 5.169369 4.289318 11 12 13 14 15 11 H 0.000000 12 H 3.097963 0.000000 13 H 3.859349 2.235349 0.000000 14 H 5.844376 4.279120 3.560219 0.000000 15 H 3.627329 2.824477 3.688167 3.099713 0.000000 16 H 2.479548 1.804423 3.848541 5.531709 3.060127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183654 1.9913654 1.4984408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1417804762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.714172458052E-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 -0.000254932 -0.000001115 -0.000010617 2 6 -0.000254664 0.000000996 -0.000010204 3 6 0.000103869 -0.000000046 -0.000017393 4 6 0.000162218 0.000000143 0.000029751 5 6 0.000163153 -0.000000109 0.000030586 6 6 0.000103317 0.000000133 -0.000017740 7 1 -0.000040554 0.000000831 -0.000040258 8 1 -0.000002415 -0.000000850 0.000038158 9 1 0.000008800 0.000000016 -0.000001443 10 1 0.000017903 0.000000006 0.000005987 11 1 0.000018210 -0.000000006 0.000006253 12 1 0.000004457 -0.000000099 -0.000004918 13 1 0.000004737 0.000000110 -0.000004690 14 1 -0.000040511 -0.000000835 -0.000040192 15 1 -0.000002460 0.000000833 0.000038088 16 1 0.000008871 -0.000000009 -0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254932 RMS 0.000067286 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 = 0.0004672052 Magnitude of analytic gradient = 0.0004661722 Magnitude of difference = 0.0000055985 Angle between gradients (degrees)= 0.6755 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860366080 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23259 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284029 -0.663940 -0.424195 2 6 0 -2.284127 0.663426 -0.424073 3 6 0 0.853063 1.505403 0.628432 4 6 0 1.539646 0.734327 -0.218525 5 6 0 1.540092 -0.734008 -0.218250 6 6 0 0.853216 -1.505185 0.628377 7 1 0 -3.090533 -1.262380 -0.022602 8 1 0 -1.471811 1.256870 -0.826400 9 1 0 0.881279 2.584799 0.598530 10 1 0 2.169159 1.185094 -0.992161 11 1 0 2.170540 -1.184682 -0.991181 12 1 0 0.213799 -1.117673 1.409756 13 1 0 0.214585 1.117797 1.410527 14 1 0 -3.090719 1.261671 -0.022371 15 1 0 -1.471631 -1.257189 -0.826640 16 1 0 0.882091 -2.584575 0.598884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327365 0.000000 3 C 3.956693 3.414478 0.000000 4 C 4.076511 3.829951 1.335399 0.000000 5 C 3.830304 4.076744 2.490751 1.468335 0.000000 6 C 3.414368 3.956444 3.010589 2.490752 1.335399 7 H 1.081599 2.126076 4.861731 5.046165 4.664777 8 H 2.123907 1.083467 2.753787 3.116318 3.661284 9 H 4.649672 3.841509 1.080178 2.127269 3.480754 10 H 4.855141 4.519582 2.112114 1.094528 2.162780 11 H 4.520601 4.856045 3.405209 2.162780 1.094529 12 H 3.131836 3.574196 2.810633 2.799834 2.134633 13 H 3.575453 3.133013 1.081465 2.134630 2.799833 14 H 2.126074 1.081598 4.004544 4.664425 5.046337 15 H 1.083466 2.123905 3.892731 3.661111 3.116782 16 H 3.841854 4.649826 4.090188 3.480753 2.127268 6 7 8 9 10 6 C 0.000000 7 H 4.004483 0.000000 8 H 3.892438 3.100480 0.000000 9 H 4.090190 5.564341 3.054645 0.000000 10 H 3.405210 5.881712 3.645448 2.479537 0.000000 11 H 2.112116 5.350054 4.388058 4.289331 2.369777 12 H 1.081468 3.604331 3.671530 3.848625 3.859453 13 H 2.810630 4.317743 2.804837 1.804416 3.098031 14 H 4.861439 2.524052 1.807582 4.232370 5.349082 15 H 2.753813 1.807581 2.514060 4.725269 4.387197 16 H 1.080178 4.232751 4.725355 5.169374 4.289332 11 12 13 14 15 11 H 0.000000 12 H 3.098036 0.000000 13 H 3.859452 2.235470 0.000000 14 H 5.882524 4.316493 3.605403 0.000000 15 H 3.646607 2.803856 3.672710 3.100477 0.000000 16 H 2.479538 1.804419 3.848621 5.564421 3.055172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259304 1.9635182 1.4816461 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9574181322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000199 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) = 0.713771154702E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-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 -0.000227181 -0.000183180 -0.000009065 2 6 -0.000226370 0.000183044 -0.000008704 3 6 0.000098995 -0.000006225 -0.000017264 4 6 0.000135482 0.000005151 0.000028851 5 6 0.000136553 -0.000005717 0.000030383 6 6 0.000098413 0.000006848 -0.000018045 7 1 0.000207586 0.000125269 -0.000158339 8 1 -0.000243335 -0.000121132 0.000154651 9 1 0.000007931 -0.000000424 -0.000001230 10 1 0.000011864 -0.000000873 0.000008385 11 1 0.000011865 0.000001100 0.000009298 12 1 0.000007984 -0.000000730 -0.000007486 13 1 0.000007946 0.000000582 -0.000006640 14 1 0.000207231 -0.000124688 -0.000158033 15 1 -0.000242953 0.000120507 0.000154312 16 1 0.000007988 0.000000469 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243335 RMS 0.000111090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575337933 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283638 -0.663940 -0.424082 2 6 0 -2.283736 0.663426 -0.423960 3 6 0 0.852987 1.505408 0.628469 4 6 0 1.539308 0.734327 -0.218683 5 6 0 1.539751 -0.734008 -0.218411 6 6 0 0.853142 -1.505190 0.628416 7 1 0 -3.090677 -1.262371 -0.025020 8 1 0 -1.470901 1.256869 -0.823800 9 1 0 0.881181 2.584805 0.598539 10 1 0 2.168570 1.185094 -0.992514 11 1 0 2.169939 -1.184681 -0.991543 12 1 0 0.214014 -1.117684 1.410024 13 1 0 0.214788 1.117808 1.410787 14 1 0 -3.090864 1.261665 -0.024789 15 1 0 -1.470721 -1.257190 -0.824040 16 1 0 0.881989 -2.584580 0.598891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327366 0.000000 3 C 3.956305 3.414026 0.000000 4 C 4.075813 3.829208 1.335392 0.000000 5 C 3.829557 4.076042 2.490750 1.468335 0.000000 6 C 3.413918 3.956057 3.010599 2.490751 1.335391 7 H 1.081057 2.125794 4.862113 5.045897 4.664486 8 H 2.123634 1.082935 2.751602 3.114575 3.659797 9 H 4.649319 3.841081 1.080179 2.127264 3.480753 10 H 4.854296 4.518674 2.112095 1.094521 2.162776 11 H 4.519682 4.855190 3.405199 2.162776 1.094521 12 H 3.131787 3.574157 2.810645 2.799828 2.134616 13 H 3.575401 3.132950 1.081459 2.134616 2.799828 14 H 2.125794 1.081057 4.005012 4.664137 5.046067 15 H 1.082934 2.123635 3.891190 3.659627 3.115036 16 H 3.841423 4.649471 4.090199 3.480753 2.127263 6 7 8 9 10 6 C 0.000000 7 H 4.004953 0.000000 8 H 3.890897 3.099725 0.000000 9 H 4.090200 5.564643 3.052663 0.000000 10 H 3.405201 5.880970 3.644086 2.479518 0.000000 11 H 2.112095 5.349232 4.386914 4.289322 2.369776 12 H 1.081461 3.605727 3.669797 3.848641 3.859438 13 H 2.810644 4.318899 2.802546 1.804413 3.098007 14 H 4.861825 2.524036 1.806301 4.232774 5.348271 15 H 2.751630 1.806300 2.514059 4.723992 4.386066 16 H 1.080179 4.233153 4.724074 5.169385 4.289324 11 12 13 14 15 11 H 0.000000 12 H 3.098008 0.000000 13 H 3.859437 2.235492 0.000000 14 H 5.881774 4.317662 3.606786 0.000000 15 H 3.645232 2.801577 3.670968 3.099726 0.000000 16 H 2.479518 1.804415 3.848638 5.564723 3.053186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260507 1.9641672 1.4819963 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9667254803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_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) = 0.713763909743E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229690 -0.000001107 -0.000013978 2 6 -0.000229288 0.000000953 -0.000013369 3 6 0.000099396 -0.000000053 -0.000008883 4 6 0.000139744 0.000000119 0.000024001 5 6 0.000141061 -0.000000086 0.000025182 6 6 0.000098604 0.000000178 -0.000009371 7 1 -0.000034291 0.000000799 -0.000035707 8 1 -0.000004371 -0.000000803 0.000033139 9 1 0.000008337 0.000000012 -0.000000803 10 1 0.000014612 0.000000008 0.000004382 11 1 0.000015045 -0.000000010 0.000004758 12 1 0.000005337 -0.000000079 -0.000003202 13 1 0.000005734 0.000000095 -0.000002880 14 1 -0.000034226 -0.000000796 -0.000035609 15 1 -0.000004438 0.000000774 0.000033037 16 1 0.000008435 -0.000000002 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229690 RMS 0.000060197 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 = 0.0004178509 Magnitude of analytic gradient = 0.0004170580 Magnitude of difference = 0.0000051518 Angle between gradients (degrees)= 0.6987 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867892236 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49374 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49374 2 -0.04144 -11.23259 3 -0.04140 -10.97148 4 -0.04135 -10.71044 5 -0.04129 -10.44944 6 -0.04123 -10.18843 7 -0.04116 -9.92736 8 -0.04109 -9.66621 9 -0.04102 -9.40500 10 -0.04094 -9.14376 11 -0.04086 -8.88256 12 -0.04078 -8.62140 13 -0.04069 -8.36028 14 -0.04060 -8.09917 15 -0.04049 -7.83805 16 -0.04037 -7.57688 17 -0.04024 -7.31568 18 -0.04008 -7.05444 19 -0.03989 -6.79318 20 -0.03967 -6.53191 21 -0.03941 -6.27062 22 -0.03910 -6.00932 23 -0.03874 -5.74803 24 -0.03832 -5.48673 25 -0.03783 -5.22543 26 -0.03725 -4.96414 27 -0.03657 -4.70284 28 -0.03578 -4.44155 29 -0.03487 -4.18025 30 -0.03382 -3.91895 31 -0.03261 -3.65764 32 -0.03123 -3.39633 33 -0.02966 -3.13502 34 -0.02789 -2.87371 35 -0.02590 -2.61240 36 -0.02369 -2.35108 37 -0.02125 -2.08978 38 -0.01858 -1.82848 39 -0.01571 -1.56720 40 -0.01265 -1.30594 41 -0.00947 -1.04470 42 -0.00629 -0.78350 43 -0.00332 -0.52232 44 -0.00099 -0.26116 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52256 48 -0.01248 0.78383 49 -0.02125 1.04510 50 -0.03113 1.30636 51 -0.04157 1.56763 52 -0.05220 1.82890 53 -0.06273 2.09018 54 -0.07288 2.35146 55 -0.08242 2.61275 56 -0.09108 2.87404 57 -0.09857 3.13532 58 -0.10460 3.39655 59 -0.10886 3.65749 60 -0.11120 3.91542 61 -0.11226 4.16576 62 -0.11300 4.42638 63 -0.11358 4.68766 64 -0.11401 4.94898 65 -0.11432 5.21030 66 -0.11452 5.47164 67 -0.11462 5.73299 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283638 -0.663940 -0.424082 2 6 0 -2.283736 0.663426 -0.423960 3 6 0 0.852987 1.505408 0.628469 4 6 0 1.539308 0.734327 -0.218683 5 6 0 1.539751 -0.734008 -0.218411 6 6 0 0.853142 -1.505190 0.628416 7 1 0 -3.090677 -1.262371 -0.025020 8 1 0 -1.470901 1.256869 -0.823800 9 1 0 0.881181 2.584805 0.598539 10 1 0 2.168570 1.185094 -0.992514 11 1 0 2.169939 -1.184681 -0.991543 12 1 0 0.214014 -1.117684 1.410024 13 1 0 0.214788 1.117808 1.410787 14 1 0 -3.090864 1.261665 -0.024789 15 1 0 -1.470721 -1.257190 -0.824040 16 1 0 0.881989 -2.584580 0.598891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327366 0.000000 3 C 3.956305 3.414026 0.000000 4 C 4.075813 3.829208 1.335392 0.000000 5 C 3.829557 4.076042 2.490750 1.468335 0.000000 6 C 3.413918 3.956057 3.010599 2.490751 1.335391 7 H 1.081057 2.125794 4.862113 5.045897 4.664486 8 H 2.123634 1.082935 2.751602 3.114575 3.659797 9 H 4.649319 3.841081 1.080179 2.127264 3.480753 10 H 4.854296 4.518674 2.112095 1.094521 2.162776 11 H 4.519682 4.855190 3.405199 2.162776 1.094521 12 H 3.131787 3.574157 2.810645 2.799828 2.134616 13 H 3.575401 3.132950 1.081459 2.134616 2.799828 14 H 2.125794 1.081057 4.005012 4.664137 5.046067 15 H 1.082934 2.123635 3.891190 3.659627 3.115036 16 H 3.841423 4.649471 4.090199 3.480753 2.127263 6 7 8 9 10 6 C 0.000000 7 H 4.004953 0.000000 8 H 3.890897 3.099725 0.000000 9 H 4.090200 5.564643 3.052663 0.000000 10 H 3.405201 5.880970 3.644086 2.479518 0.000000 11 H 2.112095 5.349232 4.386914 4.289322 2.369776 12 H 1.081461 3.605727 3.669797 3.848641 3.859438 13 H 2.810644 4.318899 2.802546 1.804413 3.098007 14 H 4.861825 2.524036 1.806301 4.232774 5.348271 15 H 2.751630 1.806300 2.514059 4.723992 4.386066 16 H 1.080179 4.233153 4.724074 5.169385 4.289324 11 12 13 14 15 11 H 0.000000 12 H 3.098008 0.000000 13 H 3.859437 2.235492 0.000000 14 H 5.881774 4.317662 3.606786 0.000000 15 H 3.645232 2.801577 3.670968 3.099726 0.000000 16 H 2.479518 1.804415 3.848638 5.564723 3.053186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260507 1.9641672 1.4819963 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288585 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.288576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.114546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324448 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 0.859952 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851814 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862933 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862932 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845150 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 0.845155 0.000000 0.000000 0.000000 14 H 0.000000 0.859953 0.000000 0.000000 15 H 0.000000 0.000000 0.851813 0.000000 16 H 0.000000 0.000000 0.000000 0.852576 Mulliken charges: 1 1 C -0.288585 2 C -0.288576 3 C -0.324444 4 C -0.114546 5 C -0.114546 6 C -0.324448 7 H 0.140048 8 H 0.148186 9 H 0.147424 10 H 0.137067 11 H 0.137068 12 H 0.154850 13 H 0.154845 14 H 0.140047 15 H 0.148187 16 H 0.147424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000350 2 C -0.000342 3 C -0.022176 4 C 0.022521 5 C 0.022521 6 C -0.022174 APT charges: 1 1 C -0.288585 2 C -0.288576 3 C -0.324444 4 C -0.114546 5 C -0.114546 6 C -0.324448 7 H 0.140048 8 H 0.148186 9 H 0.147424 10 H 0.137067 11 H 0.137068 12 H 0.154850 13 H 0.154845 14 H 0.140047 15 H 0.148187 16 H 0.147424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000350 2 C -0.000342 3 C -0.022176 4 C 0.022521 5 C 0.022521 6 C -0.022174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0000 Z= -0.0384 Tot= 0.0949 N-N= 1.329667254803D+02 E-N=-2.239815434006D+02 KE=-2.079568543392D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.002 52.733 -15.583 0.001 24.007 This type of calculation cannot be archived. NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 6 minutes 11.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 15:50:58 2017.