Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4316. 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 29-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\chair_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check geom=(connec tivity) ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=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=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=10,22=1,42=50,44=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; --------- chair_IRC --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2652 1.41479 -0.00002 H 1.26375 1.81526 -0.00007 C -0.2652 0.97494 1.20637 H 0.18778 1.30243 2.1258 H -1.32449 0.81163 1.2788 C -0.26528 0.97494 -1.20636 H -1.32455 0.81152 -1.27868 H 0.18763 1.30238 -2.12583 C -0.2652 -1.41479 -0.00002 H -1.26375 -1.81526 -0.00007 C 0.2652 -0.97494 1.20637 H -0.18778 -1.30243 2.1258 H 1.32449 -0.81163 1.2788 C 0.26528 -0.97494 -1.20636 H 1.32455 -0.81152 -1.27868 H -0.18763 -1.30238 -2.12583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265199 1.414788 -0.000019 2 1 0 1.263748 1.815259 -0.000069 3 6 0 -0.265199 0.974942 1.206373 4 1 0 0.187781 1.302426 2.125798 5 1 0 -1.324489 0.811627 1.278804 6 6 0 -0.265277 0.974936 -1.206356 7 1 0 -1.324552 0.811518 -1.278683 8 1 0 0.187625 1.302380 -2.125834 9 6 0 -0.265199 -1.414788 -0.000019 10 1 0 -1.263748 -1.815259 -0.000069 11 6 0 0.265199 -0.974942 1.206373 12 1 0 -0.187781 -1.302426 2.125798 13 1 0 1.324489 -0.811627 1.278804 14 6 0 0.265277 -0.974936 -1.206356 15 1 0 1.324552 -0.811518 -1.278683 16 1 0 -0.187625 -1.302380 -2.125834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389305 2.121159 0.000000 4 H 2.130192 2.437214 1.076001 0.000000 5 H 2.127510 3.056430 1.074250 1.801456 0.000000 6 C 1.389289 2.121129 2.412729 3.378722 2.706404 7 H 2.127493 3.056411 2.706370 3.757477 2.557487 8 H 2.130198 2.437204 3.378738 4.251632 3.757511 9 C 2.878858 3.573637 2.676974 3.479589 2.777482 10 H 3.573637 4.423675 3.199660 4.043044 2.922283 11 C 2.676974 3.199660 2.020735 2.457181 2.392526 12 H 3.479589 4.043044 2.457181 2.631787 2.545334 13 H 2.777482 2.922283 2.392526 2.545334 3.106773 14 C 2.676944 3.199572 3.147172 4.036785 3.448939 15 H 2.777346 2.922073 3.448804 4.165513 4.024023 16 H 3.479532 4.042899 4.036808 5.000232 4.165699 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076002 1.801469 0.000000 9 C 2.676944 2.777346 3.479532 0.000000 10 H 3.199572 2.922073 4.042899 1.075861 0.000000 11 C 3.147172 3.448804 4.036808 1.389305 2.121159 12 H 4.036785 4.165513 5.000232 2.130192 2.437214 13 H 3.448939 4.024023 4.165699 2.127510 3.056430 14 C 2.020764 2.392531 2.457161 1.389289 2.121129 15 H 2.392531 3.106766 2.545355 2.127493 3.056411 16 H 2.457161 2.545355 2.631651 2.130198 2.437204 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074250 1.801456 0.000000 14 C 2.412729 3.378722 2.706404 0.000000 15 H 2.706370 3.757477 2.557487 1.074244 0.000000 16 H 3.378738 4.251632 3.757511 1.076002 1.801469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5895569 4.0334557 2.4711514 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7446143619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322319 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95815 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303578 0.407692 0.438472 -0.044487 -0.049697 0.438495 2 H 0.407692 0.468774 -0.042396 -0.002380 0.002274 -0.042400 3 C 0.438472 -0.042396 5.372909 0.387630 0.397061 -0.112718 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474375 0.000558 6 C 0.438495 -0.042400 -0.112718 0.003382 0.000558 5.372934 7 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397063 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052703 0.000010 -0.055770 0.001084 -0.006375 -0.055773 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055770 0.000219 0.093362 -0.010548 -0.020978 -0.018447 12 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020978 -0.000563 0.000957 0.000460 14 C -0.055773 0.000218 -0.018447 0.000187 0.000460 0.093316 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020976 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010547 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052703 0.000010 -0.055770 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055770 0.000219 0.093362 -0.010548 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010548 -0.000291 5 H 0.001850 -0.000042 -0.006375 0.000397 -0.020978 -0.000563 6 C 0.397063 0.387631 -0.055773 0.000218 -0.018447 0.000187 7 H 0.474369 -0.024084 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024084 0.471777 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303578 0.407692 0.438472 -0.044487 10 H 0.000397 -0.000016 0.407692 0.468774 -0.042396 -0.002380 11 C 0.000460 0.000187 0.438472 -0.042396 5.372909 0.387630 12 H -0.000011 0.000000 -0.044487 -0.002380 0.387630 0.471788 13 H -0.000005 -0.000011 -0.049697 0.002274 0.397061 -0.024087 14 C -0.020976 -0.010547 0.438495 -0.042400 -0.112718 0.003382 15 H 0.000957 -0.000563 -0.049699 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055773 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020978 -0.018447 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093316 -0.020976 -0.010547 7 H -0.000005 -0.020976 0.000957 -0.000563 8 H -0.000011 -0.010547 -0.000563 -0.000291 9 C -0.049697 0.438495 -0.049699 -0.044485 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112718 0.000558 0.003382 12 H -0.024087 0.003382 -0.000042 -0.000062 13 H 0.474375 0.000558 0.001850 -0.000042 14 C 0.000558 5.372934 0.397063 0.387631 15 H 0.001850 0.397063 0.474369 -0.024084 16 H -0.000042 0.387631 -0.024084 0.471777 Mulliken charges: 1 1 C -0.225050 2 H 0.207327 3 C -0.433382 4 H 0.218415 5 H 0.223824 6 C -0.433383 7 H 0.223827 8 H 0.218421 9 C -0.225050 10 H 0.207327 11 C -0.433382 12 H 0.218415 13 H 0.223824 14 C -0.433383 15 H 0.223827 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008857 6 C 0.008865 9 C -0.017723 11 C 0.008857 14 C 0.008865 APT charges: 1 1 C -0.373848 2 H 0.467418 3 C -0.980283 4 H 0.531842 5 H 0.401638 6 C -0.980226 7 H 0.401613 8 H 0.531846 9 C -0.373848 10 H 0.467418 11 C -0.980283 12 H 0.531842 13 H 0.401638 14 C -0.980226 15 H 0.401613 16 H 0.531846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093570 3 C -0.046803 6 C -0.046768 9 C 0.093570 11 C -0.046803 14 C -0.046768 Electronic spatial extent (au): = 569.9684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9121 YY= -44.3414 ZZ= -35.6386 XY= 2.0896 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3773 ZZ= 3.3254 XY= 2.0896 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0012 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6025 YYYY= -404.2079 ZZZZ= -308.3069 XXXY= 3.8244 XXXZ= 0.0000 YYYX= 14.8411 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6561 XXZZ= -68.8998 YYZZ= -111.4372 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3990 N-N= 2.317446143619D+02 E-N=-1.001829197781D+03 KE= 2.312256906916D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.751 7.230 63.984 0.000 0.000 69.212 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015992 0.000023124 -0.000003420 2 1 0.000000727 -0.000004360 0.000002070 3 6 0.000011769 -0.000040489 -0.000051044 4 1 -0.000004306 0.000017962 -0.000014620 5 1 0.000006994 -0.000007329 -0.000026154 6 6 0.000014158 -0.000029611 0.000053868 7 1 0.000003671 -0.000006812 0.000023133 8 1 -0.000005522 0.000020035 0.000016167 9 6 -0.000015992 -0.000023124 -0.000003420 10 1 -0.000000727 0.000004360 0.000002070 11 6 -0.000011769 0.000040489 -0.000051044 12 1 0.000004306 -0.000017962 -0.000014620 13 1 -0.000006994 0.000007329 -0.000026154 14 6 -0.000014158 0.000029611 0.000053868 15 1 -0.000003671 0.000006812 0.000023133 16 1 0.000005522 -0.000020035 0.000016167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053868 RMS 0.000022191 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 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265199 1.414788 -0.006965 2 1 0 1.263747 1.815261 -0.002951 3 6 0 -0.261781 0.952196 1.209859 4 1 0 0.185616 1.302501 2.124686 5 1 0 -1.327380 0.822140 1.281205 6 6 0 -0.268697 0.997682 -1.202870 7 1 0 -1.321659 0.801007 -1.276282 8 1 0 0.189791 1.302303 -2.126945 9 6 0 -0.265199 -1.414788 -0.006965 10 1 0 -1.263747 -1.815261 -0.002951 11 6 0 0.261781 -0.952196 1.209859 12 1 0 -0.185616 -1.302501 2.124686 13 1 0 1.327381 -0.822140 1.281205 14 6 0 0.268697 -0.997682 -1.202870 15 1 0 1.321659 -0.801007 -1.276282 16 1 0 -0.189791 -1.302303 -2.126945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.404408 2.131437 0.000000 4 H 2.136090 2.439699 1.076933 0.000000 5 H 2.132351 3.057660 1.075875 1.797600 0.000000 6 C 1.374485 2.111072 2.413168 3.372232 2.705966 7 H 2.122737 3.055227 2.706862 3.753660 2.557581 8 H 2.124301 2.434720 3.385374 4.251634 3.761363 9 C 2.878858 3.573640 2.661444 3.482934 2.791318 10 H 3.573640 4.423676 3.183341 4.043257 2.934107 11 C 2.661444 3.183341 1.975050 2.434413 2.383021 12 H 3.482934 4.043257 2.434413 2.631320 2.555227 13 H 2.791318 2.934107 2.383021 2.555227 3.122725 14 C 2.692622 3.215988 3.147172 4.046032 3.468406 15 H 2.763516 2.910254 3.429563 4.157154 4.024022 16 H 3.476193 4.042688 4.027681 5.000231 4.174070 6 7 8 9 10 6 C 0.000000 7 H 1.073685 0.000000 8 H 1.075602 1.805382 0.000000 9 C 2.692622 2.763516 3.476193 0.000000 10 H 3.215988 2.910254 4.042688 1.075869 0.000000 11 C 3.147172 3.429563 4.027681 1.404408 2.131437 12 H 4.046032 4.157154 5.000231 2.136090 2.439699 13 H 3.468406 4.024022 4.174070 2.132351 3.057660 14 C 2.066463 2.402062 2.479934 1.374485 2.111072 15 H 2.402062 3.090886 2.535481 2.122737 3.055227 16 H 2.479934 2.535481 2.632120 2.124301 2.434720 11 12 13 14 15 11 C 0.000000 12 H 1.076933 0.000000 13 H 1.075875 1.797600 0.000000 14 C 2.413168 3.372232 2.705966 0.000000 15 H 2.706862 3.753660 2.557581 1.073685 0.000000 16 H 3.385374 4.251634 3.761363 1.075602 1.805382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5894617 4.0326223 2.4708222 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7434151074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620548812 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-12 4.30D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367204 0.000085989 -0.003560248 2 1 -0.000014577 0.000045415 -0.000131413 3 6 0.001666534 -0.012707165 0.002288598 4 1 -0.000169937 0.000012127 -0.000207851 5 1 0.000256309 0.000394389 0.000041125 6 6 -0.002289008 0.012499233 0.001280083 7 1 0.000505002 -0.000494640 0.000183419 8 1 0.000004297 0.000079230 0.000106287 9 6 -0.000367204 -0.000085989 -0.003560248 10 1 0.000014577 -0.000045415 -0.000131413 11 6 -0.001666534 0.012707165 0.002288598 12 1 0.000169938 -0.000012127 -0.000207851 13 1 -0.000256309 -0.000394389 0.000041125 14 6 0.002289008 -0.012499233 0.001280083 15 1 -0.000505003 0.000494640 0.000183419 16 1 -0.000004298 -0.000079230 0.000106287 ------------------------------------------------------------------- Cartesian Forces: Max 0.012707165 RMS 0.003798461 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 = 0.000006109 at pt 1 Maximum DWI gradient std dev = 0.024374942 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265703 1.414803 -0.013480 2 1 0 1.263526 1.816916 -0.005596 3 6 0 -0.258210 0.929231 1.213630 4 1 0 0.182811 1.303072 2.123249 5 1 0 -1.328430 0.829966 1.282820 6 6 0 -0.272250 1.020377 -1.200105 7 1 0 -1.317406 0.789610 -1.273267 8 1 0 0.190647 1.304937 -2.127754 9 6 0 -0.265703 -1.414803 -0.013480 10 1 0 -1.263526 -1.816916 -0.005596 11 6 0 0.258210 -0.929231 1.213630 12 1 0 -0.182811 -1.303072 2.123249 13 1 0 1.328430 -0.829966 1.282820 14 6 0 0.272250 -1.020377 -1.200105 15 1 0 1.317406 -0.789610 -1.273267 16 1 0 -0.190647 -1.304937 -2.127754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.419882 2.142470 0.000000 4 H 2.141253 2.442122 1.077805 0.000000 5 H 2.136279 3.058156 1.077038 1.792763 0.000000 6 C 1.361266 2.102364 2.415496 3.366256 2.704937 7 H 2.117585 3.053450 2.706667 3.748415 2.556429 8 H 2.118457 2.432436 3.392267 4.251010 3.763669 9 C 2.879073 3.575278 2.645817 3.486204 2.801565 10 H 3.575278 4.426141 3.168358 4.044527 2.944522 11 C 2.645817 3.168358 1.928878 2.411694 2.370018 12 H 3.486204 4.044527 2.411694 2.631667 2.562931 13 H 2.801565 2.944522 2.370018 2.562931 3.132775 14 C 2.708915 3.234147 3.147773 4.055995 3.485808 15 H 2.748196 2.898943 3.409053 4.147643 4.019584 16 H 3.474967 4.045261 4.020065 5.001221 4.181432 6 7 8 9 10 6 C 0.000000 7 H 1.072827 0.000000 8 H 1.075073 1.808296 0.000000 9 C 2.708915 2.748196 3.474967 0.000000 10 H 3.234147 2.898943 4.045261 1.075829 0.000000 11 C 3.147773 3.409053 4.020065 1.419882 2.142470 12 H 4.055995 4.147643 5.001221 2.141253 2.442122 13 H 3.485808 4.019584 4.181432 2.136279 3.058156 14 C 2.112145 2.410065 2.504851 1.361266 2.102364 15 H 2.410065 3.071836 2.527224 2.117585 3.053450 16 H 2.504851 2.527224 2.637581 2.118457 2.432436 11 12 13 14 15 11 C 0.000000 12 H 1.077805 0.000000 13 H 1.077038 1.792763 0.000000 14 C 2.415496 3.366256 2.704937 0.000000 15 H 2.706667 3.748415 2.556429 1.072827 0.000000 16 H 3.392267 4.251010 3.763669 1.075073 1.808296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5877932 4.0303657 2.4692374 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7358292272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623970668 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-05 1.48D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-12 3.72D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000719524 0.000027773 -0.005624443 2 1 -0.000035161 0.000165611 -0.000213250 3 6 0.003545287 -0.022886434 0.003794380 4 1 -0.000253812 -0.000092407 -0.000254633 5 1 0.000217767 0.000530615 0.000127416 6 6 -0.004143511 0.022637433 0.001892253 7 1 0.000682856 -0.000824903 0.000261658 8 1 -0.000011171 0.000352045 0.000016620 9 6 -0.000719524 -0.000027773 -0.005624443 10 1 0.000035161 -0.000165611 -0.000213250 11 6 -0.003545287 0.022886434 0.003794380 12 1 0.000253813 0.000092407 -0.000254634 13 1 -0.000217767 -0.000530615 0.000127416 14 6 0.004143511 -0.022637433 0.001892253 15 1 -0.000682856 0.000824903 0.000261658 16 1 0.000011171 -0.000352045 0.000016620 ------------------------------------------------------------------- Cartesian Forces: Max 0.022886434 RMS 0.006825221 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 = 0.000017067 at pt 18 Maximum DWI gradient std dev = 0.017221593 at pt 24 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266410 1.414753 -0.019056 2 1 0 1.263113 1.819420 -0.007749 3 6 0 -0.254358 0.906161 1.217285 4 1 0 0.180444 1.301884 2.121713 5 1 0 -1.328190 0.835233 1.284420 6 6 0 -0.276142 1.043273 -1.198160 7 1 0 -1.312733 0.779377 -1.270610 8 1 0 0.190445 1.310782 -2.128593 9 6 0 -0.266410 -1.414753 -0.019056 10 1 0 -1.263113 -1.819420 -0.007749 11 6 0 0.254358 -0.906161 1.217285 12 1 0 -0.180444 -1.301884 2.121713 13 1 0 1.328190 -0.835233 1.284420 14 6 0 0.276142 -1.043273 -1.198160 15 1 0 1.312733 -0.779377 -1.270610 16 1 0 -0.190445 -1.310782 -2.128593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.434714 2.153478 0.000000 4 H 2.145465 2.444304 1.078721 0.000000 5 H 2.139543 3.058296 1.078263 1.787400 0.000000 6 C 1.350054 2.094943 2.419431 3.361087 2.704309 7 H 2.112766 3.051473 2.706630 3.743052 2.555687 8 H 2.113463 2.430495 3.399480 4.250327 3.765774 9 C 2.879237 3.577631 2.629701 3.487504 2.808712 10 H 3.577631 4.429782 3.153900 4.044873 2.953153 11 C 2.629701 3.153900 1.882367 2.387240 2.354022 12 H 3.487504 4.044873 2.387240 2.628658 2.566251 13 H 2.808712 2.953153 2.354022 2.566251 3.137962 14 C 2.726219 3.253644 3.148983 4.065768 3.502266 15 H 2.734115 2.889814 3.389164 4.137822 4.013678 16 H 3.476695 4.050799 4.014202 5.002867 4.189093 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.074696 1.810544 0.000000 9 C 2.726219 2.734115 3.476695 0.000000 10 H 3.253644 2.889814 4.050799 1.075779 0.000000 11 C 3.148983 3.389164 4.014202 1.434714 2.153478 12 H 4.065768 4.137822 5.002867 2.145465 2.444304 13 H 3.502266 4.013678 4.189093 2.139543 3.058296 14 C 2.158400 2.419055 2.532711 1.350054 2.094943 15 H 2.419055 3.053323 2.522782 2.112766 3.051473 16 H 2.532711 2.522782 2.649090 2.113463 2.430495 11 12 13 14 15 11 C 0.000000 12 H 1.078721 0.000000 13 H 1.078263 1.787400 0.000000 14 C 2.419431 3.361087 2.704309 0.000000 15 H 2.706630 3.743052 2.555687 1.072106 0.000000 16 H 3.399480 4.250327 3.765774 1.074696 1.810544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5845339 4.0263369 2.4663951 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7144079012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628963669 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 1.21D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-12 3.59D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001190934 -0.000077321 -0.006006940 2 1 -0.000060887 0.000316450 -0.000202255 3 6 0.005014552 -0.029344048 0.004474042 4 1 -0.000263176 -0.000292093 -0.000271873 5 1 0.000297265 0.000356698 0.000144691 6 6 -0.005589056 0.029179601 0.001598369 7 1 0.000784887 -0.000914120 0.000296725 8 1 -0.000136065 0.000878954 -0.000032759 9 6 -0.001190935 0.000077321 -0.006006940 10 1 0.000060887 -0.000316450 -0.000202255 11 6 -0.005014552 0.029344048 0.004474042 12 1 0.000263176 0.000292093 -0.000271873 13 1 -0.000297265 -0.000356698 0.000144691 14 6 0.005589057 -0.029179600 0.001598369 15 1 -0.000784887 0.000914119 0.000296725 16 1 0.000136065 -0.000878954 -0.000032759 ------------------------------------------------------------------- Cartesian Forces: Max 0.029344048 RMS 0.008736720 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 = 0.000017505 at pt 28 Maximum DWI gradient std dev = 0.010880545 at pt 25 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94285 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267368 1.414616 -0.023528 2 1 0 1.262506 1.822891 -0.009134 3 6 0 -0.250187 0.883114 1.220596 4 1 0 0.178546 1.298591 2.120163 5 1 0 -1.326671 0.837268 1.285696 6 6 0 -0.280390 1.066355 -1.196988 7 1 0 -1.307930 0.770949 -1.268270 8 1 0 0.188723 1.321157 -2.129408 9 6 0 -0.267368 -1.414616 -0.023528 10 1 0 -1.262506 -1.822891 -0.009134 11 6 0 0.250187 -0.883114 1.220596 12 1 0 -0.178546 -1.298591 2.120163 13 1 0 1.326671 -0.837268 1.285696 14 6 0 0.280390 -1.066355 -1.196988 15 1 0 1.307930 -0.770949 -1.268270 16 1 0 -0.188723 -1.321157 -2.129408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075730 0.000000 3 C 1.448516 2.164175 0.000000 4 H 2.148665 2.446173 1.079654 0.000000 5 H 2.142045 3.058083 1.079425 1.781806 0.000000 6 C 1.341019 2.088988 2.424706 3.356791 2.703868 7 H 2.108377 3.049450 2.706631 3.737578 2.554895 8 H 2.109419 2.429055 3.406911 4.249642 3.767426 9 C 2.879322 3.580806 2.612987 3.486508 2.811969 10 H 3.580806 4.434795 3.139982 4.044030 2.959248 11 C 2.612987 3.139982 1.835739 2.360973 2.334617 12 H 3.486508 4.044030 2.360973 2.621615 2.564453 13 H 2.811969 2.959248 2.334617 2.564453 3.137563 14 C 2.744521 3.274644 3.150659 4.075148 3.517122 15 H 2.721920 2.883660 3.370179 4.127951 4.006273 16 H 3.482413 4.060377 4.010625 5.005678 4.197220 6 7 8 9 10 6 C 0.000000 7 H 1.071533 0.000000 8 H 1.074429 1.812252 0.000000 9 C 2.744521 2.721920 3.482413 0.000000 10 H 3.274644 2.883660 4.060377 1.075730 0.000000 11 C 3.150659 3.370179 4.010625 1.448516 2.164175 12 H 4.075148 4.127951 5.005678 2.148665 2.446173 13 H 3.517122 4.006273 4.197220 2.142045 3.058083 14 C 2.205204 2.429718 2.564766 1.341019 2.088988 15 H 2.429718 3.036474 2.524102 2.108377 3.049450 16 H 2.564766 2.524102 2.669137 2.109419 2.429055 11 12 13 14 15 11 C 0.000000 12 H 1.079654 0.000000 13 H 1.079425 1.781806 0.000000 14 C 2.424706 3.356791 2.703868 0.000000 15 H 2.706631 3.737578 2.554895 1.071533 0.000000 16 H 3.406911 4.249642 3.767426 1.074429 1.812252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5803867 4.0201664 2.4624108 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6821151030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 -0.000005 Rot= 1.000000 0.000000 0.000000 -0.000098 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634829869 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-02 9.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 9.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 9.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 5.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-12 3.62D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001614928 -0.000252505 -0.005136198 2 1 -0.000090719 0.000463590 -0.000111622 3 6 0.005956137 -0.031990751 0.004328444 4 1 -0.000217679 -0.000575713 -0.000261509 5 1 0.000399559 0.000004825 0.000120859 6 6 -0.006550915 0.032365699 0.000865588 7 1 0.000802429 -0.000765802 0.000262167 8 1 -0.000326100 0.001559424 -0.000067729 9 6 -0.001614928 0.000252505 -0.005136198 10 1 0.000090719 -0.000463590 -0.000111622 11 6 -0.005956137 0.031990751 0.004328445 12 1 0.000217679 0.000575713 -0.000261509 13 1 -0.000399559 -0.000004825 0.000120859 14 6 0.006550915 -0.032365699 0.000865588 15 1 -0.000802429 0.000765802 0.000262167 16 1 0.000326101 -0.001559424 -0.000067729 ------------------------------------------------------------------- Cartesian Forces: Max 0.032365699 RMS 0.009579867 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 = 0.000014764 at pt 33 Maximum DWI gradient std dev = 0.007880992 at pt 25 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25708 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268545 1.414354 -0.026874 2 1 0 1.261655 1.827336 -0.009499 3 6 0 -0.245764 0.860420 1.223422 4 1 0 0.177199 1.292956 2.118725 5 1 0 -1.324096 0.836007 1.286573 6 6 0 -0.284977 1.089682 -1.196475 7 1 0 -1.303246 0.764910 -1.266517 8 1 0 0.185276 1.336996 -2.130150 9 6 0 -0.268545 -1.414354 -0.026874 10 1 0 -1.261655 -1.827336 -0.009499 11 6 0 0.245764 -0.860420 1.223422 12 1 0 -0.177199 -1.292956 2.118725 13 1 0 1.324096 -0.836007 1.286573 14 6 0 0.284977 -1.089682 -1.196475 15 1 0 1.303246 -0.764910 -1.266517 16 1 0 -0.185276 -1.336996 -2.130150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.461025 2.174243 0.000000 4 H 2.150971 2.447641 1.080534 0.000000 5 H 2.143859 3.057555 1.080455 1.776279 0.000000 6 C 1.334078 2.084493 2.431049 3.353428 2.703636 7 H 2.104524 3.047549 2.706878 3.732347 2.554165 8 H 2.106345 2.428206 3.414582 4.249111 3.768712 9 C 2.879245 3.584740 2.595834 3.483074 2.811308 10 H 3.584740 4.441139 3.126685 4.041764 2.962617 11 C 2.595834 3.126685 1.789662 2.333087 2.312210 12 H 3.483074 4.041764 2.333087 2.610083 2.557407 13 H 2.811308 2.962617 2.312210 2.557407 3.131861 14 C 2.763771 3.297242 3.152853 4.084009 3.530286 15 H 2.712289 2.881243 3.352749 4.118575 3.998016 16 H 3.492800 4.074772 4.009831 5.010088 4.206287 6 7 8 9 10 6 C 0.000000 7 H 1.071100 0.000000 8 H 1.074268 1.813517 0.000000 9 C 2.763771 2.712289 3.492800 0.000000 10 H 3.297242 2.881243 4.074772 1.075696 0.000000 11 C 3.152853 3.352749 4.009831 1.461025 2.174243 12 H 4.084009 4.118575 5.010088 2.150971 2.447641 13 H 3.530286 3.998016 4.206287 2.143859 3.057555 14 C 2.252659 2.442717 2.602010 1.334078 2.084493 15 H 2.442717 3.022276 2.532534 2.104524 3.047549 16 H 2.602010 2.532534 2.699545 2.106345 2.428206 11 12 13 14 15 11 C 0.000000 12 H 1.080534 0.000000 13 H 1.080455 1.776279 0.000000 14 C 2.431049 3.353428 2.703636 0.000000 15 H 2.706878 3.732347 2.554165 1.071100 0.000000 16 H 3.414582 4.249111 3.768712 1.074268 1.813517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5758459 4.0111298 2.4572161 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6369546480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640981521 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-02 8.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 8.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.21D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001874420 -0.000456339 -0.003718545 2 1 -0.000124286 0.000581057 0.000025869 3 6 0.006277181 -0.031387142 0.003580178 4 1 -0.000146557 -0.000844789 -0.000223608 5 1 0.000469232 -0.000368294 0.000072423 6 6 -0.006986884 0.033033835 0.000166074 7 1 0.000745200 -0.000463705 0.000169744 8 1 -0.000532033 0.002267934 -0.000072135 9 6 -0.001874420 0.000456339 -0.003718545 10 1 0.000124286 -0.000581057 0.000025869 11 6 -0.006277181 0.031387142 0.003580178 12 1 0.000146557 0.000844789 -0.000223608 13 1 -0.000469232 0.000368293 0.000072423 14 6 0.006986884 -0.033033835 0.000166074 15 1 -0.000745200 0.000463705 0.000169744 16 1 0.000532033 -0.002267934 -0.000072135 ------------------------------------------------------------------- Cartesian Forces: Max 0.033033835 RMS 0.009580214 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= -0.0033181047 Current lowest Hessian eigenvalue = 0.0004375010 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011628 at pt 45 Maximum DWI gradient std dev = 0.006452859 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57128 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269883 1.413960 -0.029179 2 1 0 1.260490 1.832737 -0.008650 3 6 0 -0.241243 0.838559 1.225644 4 1 0 0.176372 1.285166 2.117485 5 1 0 -1.320799 0.831812 1.286974 6 6 0 -0.289854 1.113404 -1.196426 7 1 0 -1.298879 0.761715 -1.265621 8 1 0 0.180006 1.359054 -2.130656 9 6 0 -0.269883 -1.413960 -0.029179 10 1 0 -1.260490 -1.832737 -0.008650 11 6 0 0.241243 -0.838559 1.225644 12 1 0 -0.176372 -1.285166 2.117485 13 1 0 1.320799 -0.831812 1.286974 14 6 0 0.289854 -1.113404 -1.196426 15 1 0 1.298879 -0.761715 -1.265621 16 1 0 -0.180006 -1.359054 -2.130656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075685 0.000000 3 C 1.472046 2.183363 0.000000 4 H 2.152557 2.448591 1.081314 0.000000 5 H 2.145093 3.056721 1.081318 1.771101 0.000000 6 C 1.328948 2.081302 2.438099 3.350951 2.703593 7 H 2.101244 3.045888 2.707563 3.727703 2.553651 8 H 2.104114 2.427906 3.422443 4.248785 3.769693 9 C 2.878971 3.589359 2.578613 3.477440 2.807165 10 H 3.589359 4.448712 3.114188 4.038111 2.963461 11 C 2.578613 3.114188 1.745142 2.304300 2.287767 12 H 3.477440 4.038111 2.304300 2.594424 2.545793 13 H 2.807165 2.963461 2.287767 2.545793 3.121809 14 C 2.783959 3.321549 3.155733 4.092435 3.541940 15 H 2.705768 2.883163 3.337552 4.110371 3.989709 16 H 3.508305 4.094565 4.012232 5.016533 4.216811 6 7 8 9 10 6 C 0.000000 7 H 1.070796 0.000000 8 H 1.074196 1.814442 0.000000 9 C 2.783959 2.705768 3.508305 0.000000 10 H 3.321549 2.883163 4.094565 1.075685 0.000000 11 C 3.155733 3.337552 4.012232 1.472046 2.183363 12 H 4.092435 4.110371 5.016533 2.152557 2.448591 13 H 3.541940 3.989709 4.216811 2.145093 3.056721 14 C 2.301029 2.458644 2.645354 1.328948 2.081302 15 H 2.458644 3.011509 2.549083 2.101244 3.045888 16 H 2.645354 2.549083 2.741846 2.104114 2.427906 11 12 13 14 15 11 C 0.000000 12 H 1.081314 0.000000 13 H 1.081318 1.771101 0.000000 14 C 2.438099 3.350951 2.703593 0.000000 15 H 2.707563 3.727703 2.553651 1.070796 0.000000 16 H 3.422443 4.248785 3.769693 1.074196 1.814442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5715735 3.9980465 2.4506228 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5742682384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646988797 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-02 7.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 6.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-12 2.95D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001929590 -0.000595046 -0.002293339 2 1 -0.000159376 0.000656701 0.000173968 3 6 0.005952386 -0.028257893 0.002513850 4 1 -0.000082811 -0.001008960 -0.000173776 5 1 0.000477628 -0.000640076 0.000011184 6 6 -0.006942624 0.032054504 -0.000242375 7 1 0.000640773 -0.000100405 0.000043622 8 1 -0.000710448 0.002890038 -0.000033134 9 6 -0.001929590 0.000595046 -0.002293339 10 1 0.000159376 -0.000656701 0.000173968 11 6 -0.005952386 0.028257892 0.002513850 12 1 0.000082811 0.001008960 -0.000173776 13 1 -0.000477628 0.000640076 0.000011184 14 6 0.006942624 -0.032054504 -0.000242375 15 1 -0.000640773 0.000100405 0.000043622 16 1 0.000710448 -0.002890038 -0.000033134 ------------------------------------------------------------------- Cartesian Forces: Max 0.032054504 RMS 0.008983333 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 = 0.000008715 at pt 33 Maximum DWI gradient std dev = 0.005514513 at pt 71 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88546 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271310 1.413494 -0.030584 2 1 0 1.258941 1.839076 -0.006458 3 6 0 -0.236866 0.818179 1.227169 4 1 0 0.175894 1.275854 2.116452 5 1 0 -1.317201 0.825438 1.286790 6 6 0 -0.294967 1.137779 -1.196612 7 1 0 -1.294966 0.761727 -1.265818 8 1 0 0.172922 1.387924 -2.130635 9 6 0 -0.271310 -1.413494 -0.030584 10 1 0 -1.258941 -1.839076 -0.006458 11 6 0 0.236866 -0.818179 1.227169 12 1 0 -0.175894 -1.275854 2.116452 13 1 0 1.317201 -0.825438 1.286790 14 6 0 0.294967 -1.137779 -1.196612 15 1 0 1.294966 -0.761727 -1.265818 16 1 0 -0.172922 -1.387924 -2.130635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.481414 2.191234 0.000000 4 H 2.153558 2.448868 1.081972 0.000000 5 H 2.145845 3.055562 1.082003 1.766507 0.000000 6 C 1.325258 2.079162 2.445452 3.349204 2.703665 7 H 2.098529 3.044521 2.708827 3.723910 2.553499 8 H 2.102510 2.427984 3.430362 4.248567 3.770365 9 C 2.878593 3.594643 2.561931 3.470209 2.800389 10 H 3.594643 4.457413 3.102817 4.033397 2.962350 11 C 2.561931 3.102817 1.703552 2.275855 2.262776 12 H 3.470209 4.033397 2.275855 2.575844 2.531077 13 H 2.800389 2.962350 2.262776 2.531077 3.108934 14 C 2.805205 3.347742 3.159641 4.100756 3.552547 15 H 2.702824 2.889889 3.325296 4.104121 3.982250 16 H 3.529235 4.120181 4.018187 5.025449 4.229319 6 7 8 9 10 6 C 0.000000 7 H 1.070608 0.000000 8 H 1.074193 1.815138 0.000000 9 C 2.805205 2.702824 3.529235 0.000000 10 H 3.347742 2.889889 4.120181 1.075694 0.000000 11 C 3.159641 3.325296 4.018187 1.481414 2.191234 12 H 4.100756 4.104121 5.025449 2.153558 2.448868 13 H 3.552547 3.982250 4.229319 2.145845 3.055562 14 C 2.350784 2.478063 2.695639 1.325258 2.079162 15 H 2.478063 3.004772 2.574469 2.098529 3.044521 16 H 2.695639 2.574469 2.797309 2.102510 2.427984 11 12 13 14 15 11 C 0.000000 12 H 1.081972 0.000000 13 H 1.082003 1.766507 0.000000 14 C 2.445452 3.349204 2.703665 0.000000 15 H 2.708827 3.723910 2.553499 1.070608 0.000000 16 H 3.430362 4.248567 3.770365 1.074193 1.815138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5682883 3.9791695 2.4422492 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4826421143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000033 Rot= 1.000000 0.000000 0.000000 -0.000176 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652562975 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-02 6.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 7.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 6.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 3.04D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001798869 -0.000552612 -0.001137082 2 1 -0.000190467 0.000688676 0.000302941 3 6 0.005047170 -0.023355957 0.001376533 4 1 -0.000049117 -0.001018543 -0.000128852 5 1 0.000422517 -0.000751657 -0.000055443 6 6 -0.006516944 0.030098491 -0.000322337 7 1 0.000516219 0.000254986 -0.000089231 8 1 -0.000833307 0.003341471 0.000053469 9 6 -0.001798869 0.000552612 -0.001137082 10 1 0.000190466 -0.000688676 0.000302941 11 6 -0.005047171 0.023355957 0.001376533 12 1 0.000049117 0.001018543 -0.000128852 13 1 -0.000422517 0.000751657 -0.000055443 14 6 0.006516944 -0.030098491 -0.000322337 15 1 -0.000516219 -0.000254986 -0.000089231 16 1 0.000833307 -0.003341471 0.000053469 ------------------------------------------------------------------- Cartesian Forces: Max 0.030098491 RMS 0.008012503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005025464 at pt 36 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19959 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272747 1.413128 -0.031242 2 1 0 1.256970 1.846331 -0.002876 3 6 0 -0.232958 0.800109 1.227925 4 1 0 0.175465 1.266056 2.115556 5 1 0 -1.313776 0.817928 1.285869 6 6 0 -0.300252 1.163116 -1.196814 7 1 0 -1.291605 0.765289 -1.267293 8 1 0 0.164157 1.423947 -2.129700 9 6 0 -0.272747 -1.413128 -0.031242 10 1 0 -1.256970 -1.846331 -0.002876 11 6 0 0.232958 -0.800109 1.227925 12 1 0 -0.175465 -1.266056 2.115556 13 1 0 1.313776 -0.817928 1.285869 14 6 0 0.300252 -1.163116 -1.196814 15 1 0 1.291605 -0.765289 -1.267293 16 1 0 -0.164157 -1.423947 -2.129700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.488970 2.197575 0.000000 4 H 2.154028 2.448291 1.082499 0.000000 5 H 2.146183 3.054049 1.082518 1.762679 0.000000 6 C 1.322646 2.077790 2.452685 3.347940 2.703720 7 H 2.096357 3.043458 2.710731 3.721119 2.553801 8 H 2.101293 2.428174 3.438098 4.248206 3.770631 9 C 2.878417 3.600682 2.546665 3.462321 2.792156 10 H 3.600682 4.467175 3.093076 4.028223 2.960130 11 C 2.546665 3.093076 1.666666 2.249496 2.239149 12 H 3.462321 4.028223 2.249496 2.556314 2.515378 13 H 2.792156 2.960130 2.239149 2.515378 3.095167 14 C 2.827781 3.376028 3.165111 4.109531 3.562771 15 H 2.703959 2.901811 3.316757 4.100707 3.976585 16 H 3.555756 4.151831 4.028003 5.037227 4.244260 6 7 8 9 10 6 C 0.000000 7 H 1.070520 0.000000 8 H 1.074236 1.815714 0.000000 9 C 2.827781 2.703959 3.555756 0.000000 10 H 3.376028 2.901811 4.151831 1.075716 0.000000 11 C 3.165111 3.316757 4.028003 1.488970 2.197575 12 H 4.109531 4.100707 5.037227 2.154028 2.448291 13 H 3.562771 3.976585 4.244260 2.146183 3.054049 14 C 2.402490 2.501544 2.753487 1.322646 2.077790 15 H 2.501544 3.002606 2.609145 2.096357 3.043458 16 H 2.753487 2.609145 2.866756 2.101293 2.428174 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.082518 1.762679 0.000000 14 C 2.452685 3.347940 2.703720 0.000000 15 H 2.710731 3.721119 2.553801 1.070520 0.000000 16 H 3.438098 4.248206 3.770631 1.074236 1.815714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5666787 3.9522606 2.4315088 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3412711012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000050 Rot= 1.000000 0.000000 0.000000 -0.000193 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657538846 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-02 6.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 5.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-12 2.94D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001530588 -0.000232428 -0.000336337 2 1 -0.000210215 0.000681790 0.000393204 3 6 0.003742512 -0.017539158 0.000356336 4 1 -0.000053241 -0.000877696 -0.000098363 5 1 0.000320284 -0.000708068 -0.000121800 6 6 -0.005824075 0.027620665 -0.000167345 7 1 0.000390441 0.000560878 -0.000204857 8 1 -0.000887933 0.003569883 0.000179161 9 6 -0.001530589 0.000232429 -0.000336337 10 1 0.000210215 -0.000681790 0.000393204 11 6 -0.003742512 0.017539158 0.000356337 12 1 0.000053241 0.000877696 -0.000098363 13 1 -0.000320284 0.000708068 -0.000121801 14 6 0.005824075 -0.027620665 -0.000167345 15 1 -0.000390441 -0.000560878 -0.000204857 16 1 0.000887933 -0.003569883 0.000179161 ------------------------------------------------------------------- Cartesian Forces: Max 0.027620665 RMS 0.006883716 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 = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004926888 at pt 36 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51362 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274099 1.413184 -0.031307 2 1 0 1.254613 1.854436 0.002016 3 6 0 -0.229874 0.785254 1.227885 4 1 0 0.174679 1.257054 2.114685 5 1 0 -1.311004 0.810451 1.284035 6 6 0 -0.305608 1.189599 -1.196846 7 1 0 -1.288890 0.772716 -1.270118 8 1 0 0.154050 1.466812 -2.127432 9 6 0 -0.274099 -1.413184 -0.031307 10 1 0 -1.254613 -1.854436 0.002016 11 6 0 0.229874 -0.785254 1.227885 12 1 0 -0.174679 -1.257054 2.114685 13 1 0 1.311004 -0.810451 1.284035 14 6 0 0.305608 -1.189599 -1.196846 15 1 0 1.288890 -0.772716 -1.270118 16 1 0 -0.154050 -1.466812 -2.127432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.494607 2.202183 0.000000 4 H 2.153959 2.446731 1.082899 0.000000 5 H 2.146150 3.052191 1.082880 1.759740 0.000000 6 C 1.320808 2.076914 2.459381 3.346859 2.703580 7 H 2.094705 3.042672 2.713244 3.719342 2.554527 8 H 2.100245 2.428177 3.445298 4.247350 3.770318 9 C 2.879042 3.607688 2.533900 3.454975 2.783855 10 H 3.607688 4.477941 3.085581 4.023383 2.957765 11 C 2.533900 3.085581 1.636417 2.227213 2.218949 12 H 3.454975 4.023383 2.227213 2.538265 2.501158 13 H 2.783855 2.957765 2.218949 2.501158 3.082572 14 C 2.852009 3.406469 3.172713 4.119404 3.573290 15 H 2.709726 2.919149 3.312693 4.101015 3.973609 16 H 3.587678 4.189221 4.041745 5.052036 4.261758 6 7 8 9 10 6 C 0.000000 7 H 1.070515 0.000000 8 H 1.074301 1.816269 0.000000 9 C 2.852009 2.709726 3.587678 0.000000 10 H 3.406469 2.919149 4.189221 1.075742 0.000000 11 C 3.172713 3.312693 4.041745 1.494607 2.202183 12 H 4.119404 4.101015 5.052036 2.153959 2.446731 13 H 3.573290 3.973609 4.261758 2.146150 3.052191 14 C 2.456454 2.529520 2.818773 1.320808 2.076914 15 H 2.529520 3.005547 2.652986 2.094705 3.042672 16 H 2.818773 2.652986 2.949759 2.100245 2.428177 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082880 1.759740 0.000000 14 C 2.459381 3.346859 2.703580 0.000000 15 H 2.713244 3.719342 2.554527 1.070515 0.000000 16 H 3.445298 4.247350 3.770318 1.074301 1.816269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5673097 3.9151975 2.4177702 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1232075518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000066 Rot= 1.000000 0.000000 0.000000 -0.000200 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661870401 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-02 5.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 4.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.77D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001185351 0.000387856 0.000130444 2 1 -0.000212547 0.000645752 0.000436449 3 6 0.002333668 -0.011847633 -0.000423460 4 1 -0.000088120 -0.000644415 -0.000082426 5 1 0.000200212 -0.000564937 -0.000181335 6 6 -0.004978200 0.024929087 0.000084918 7 1 0.000274606 0.000795402 -0.000285161 8 1 -0.000874475 0.003558084 0.000320572 9 6 -0.001185351 -0.000387856 0.000130444 10 1 0.000212547 -0.000645752 0.000436449 11 6 -0.002333668 0.011847633 -0.000423460 12 1 0.000088121 0.000644415 -0.000082426 13 1 -0.000200212 0.000564937 -0.000181335 14 6 0.004978200 -0.024929087 0.000084918 15 1 -0.000274606 -0.000795402 -0.000285161 16 1 0.000874475 -0.003558084 0.000320572 ------------------------------------------------------------------- Cartesian Forces: Max 0.024929087 RMS 0.005808057 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 = 0.000002425 at pt 33 Maximum DWI gradient std dev = 0.005025507 at pt 36 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82754 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275267 1.414099 -0.030936 2 1 0 1.252021 1.863224 0.007961 3 6 0 -0.227867 0.774161 1.227093 4 1 0 0.173136 1.249935 2.113741 5 1 0 -1.309228 0.803967 1.281163 6 6 0 -0.310864 1.217089 -1.196589 7 1 0 -1.286902 0.784111 -1.274159 8 1 0 0.143226 1.515021 -2.123564 9 6 0 -0.275267 -1.414099 -0.030936 10 1 0 -1.252021 -1.863224 0.007961 11 6 0 0.227867 -0.774161 1.227093 12 1 0 -0.173136 -1.249935 2.113741 13 1 0 1.309228 -0.803967 1.281163 14 6 0 0.310864 -1.217089 -1.196589 15 1 0 1.286902 -0.784111 -1.274159 16 1 0 -0.143226 -1.515021 -2.123564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.498433 2.205087 0.000000 4 H 2.153374 2.444264 1.083194 0.000000 5 H 2.145807 3.050092 1.083122 1.757690 0.000000 6 C 1.319511 2.076304 2.465220 3.345686 2.703082 7 H 2.093528 3.042112 2.716232 3.718410 2.555497 8 H 2.099217 2.427770 3.451592 4.245694 3.769268 9 C 2.881282 3.615932 2.524553 3.449316 2.776778 10 H 3.615932 4.489614 3.080742 4.019595 2.956049 11 C 2.524553 3.080742 1.614000 2.210454 2.203650 12 H 3.449316 4.019595 2.210454 2.523739 2.490463 13 H 2.776778 2.956049 2.203650 2.490463 3.072745 14 C 2.878048 3.438756 3.182694 4.130794 3.584497 15 H 2.720503 2.941671 3.313458 4.105568 3.973859 16 H 3.624081 4.231152 4.058870 5.069499 4.281288 6 7 8 9 10 6 C 0.000000 7 H 1.070578 0.000000 8 H 1.074357 1.816861 0.000000 9 C 2.878048 2.720503 3.624081 0.000000 10 H 3.438756 2.941671 4.231152 1.075767 0.000000 11 C 3.182694 3.313458 4.058870 1.498433 2.205087 12 H 4.130794 4.105568 5.069499 2.153374 2.444264 13 H 3.584497 3.973859 4.281288 2.145807 3.050092 14 C 2.512323 2.561967 2.889949 1.319511 2.076304 15 H 2.561967 3.013933 2.704717 2.093528 3.042112 16 H 2.889949 2.704717 3.043551 2.099217 2.427770 11 12 13 14 15 11 C 0.000000 12 H 1.083194 0.000000 13 H 1.083122 1.757690 0.000000 14 C 2.465220 3.345686 2.703082 0.000000 15 H 2.716232 3.718410 2.555497 1.070578 0.000000 16 H 3.451592 4.245694 3.769268 1.074357 1.816861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5704820 3.8672683 2.4007467 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8088944075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000080 Rot= 1.000000 0.000000 0.000000 -0.000194 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665612521 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-02 5.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 2.58D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000827893 0.001204611 0.000350180 2 1 -0.000196557 0.000593763 0.000437498 3 6 0.001134734 -0.007271923 -0.000925254 4 1 -0.000136241 -0.000407762 -0.000074712 5 1 0.000094484 -0.000401113 -0.000226909 6 6 -0.004093991 0.022247879 0.000319331 7 1 0.000176058 0.000949773 -0.000321747 8 1 -0.000803718 0.003337604 0.000441613 9 6 -0.000827893 -0.001204611 0.000350180 10 1 0.000196557 -0.000593763 0.000437498 11 6 -0.001134734 0.007271924 -0.000925253 12 1 0.000136241 0.000407762 -0.000074712 13 1 -0.000094485 0.000401112 -0.000226909 14 6 0.004093991 -0.022247879 0.000319330 15 1 -0.000176058 -0.000949773 -0.000321747 16 1 0.000803718 -0.003337604 0.000441613 ------------------------------------------------------------------- Cartesian Forces: Max 0.022247879 RMS 0.004929190 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 = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005249656 at pt 36 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14144 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276172 1.416256 -0.030274 2 1 0 1.249405 1.872465 0.014590 3 6 0 -0.226936 0.766549 1.225665 4 1 0 0.170593 1.245002 2.112703 5 1 0 -1.308509 0.798805 1.277266 6 6 0 -0.315825 1.245185 -1.196009 7 1 0 -1.285658 0.799181 -1.279054 8 1 0 0.132463 1.566100 -2.118145 9 6 0 -0.276172 -1.416256 -0.030274 10 1 0 -1.249405 -1.872465 0.014590 11 6 0 0.226936 -0.766549 1.225665 12 1 0 -0.170593 -1.245002 2.112703 13 1 0 1.308509 -0.798805 1.277266 14 6 0 0.315825 -1.245185 -1.196009 15 1 0 1.285658 -0.799181 -1.279054 16 1 0 -0.132463 -1.566100 -2.118145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.500873 2.206658 0.000000 4 H 2.152401 2.441235 1.083413 0.000000 5 H 2.145255 3.047954 1.083283 1.756357 0.000000 6 C 1.318583 2.075807 2.470121 3.344275 2.702178 7 H 2.092736 3.041710 2.719480 3.717989 2.556422 8 H 2.098168 2.426928 3.456807 4.243187 3.767487 9 C 2.885864 3.625615 2.518818 3.445903 2.771620 10 H 3.625615 4.502062 3.078399 4.017098 2.955255 11 C 2.518818 3.078399 1.598870 2.199170 2.193305 12 H 3.445903 4.017098 2.199170 2.513271 2.483940 13 H 2.771620 2.955255 2.193305 2.483940 3.066128 14 C 2.905818 3.472299 3.194709 4.143634 3.596310 15 H 2.736179 2.968589 3.318594 4.114131 3.977189 16 H 3.663419 4.275728 4.078142 5.088636 4.301707 6 7 8 9 10 6 C 0.000000 7 H 1.070697 0.000000 8 H 1.074377 1.817500 0.000000 9 C 2.905818 2.736179 3.663419 0.000000 10 H 3.472299 2.968589 4.275728 1.075790 0.000000 11 C 3.194709 3.318594 4.078142 1.500873 2.206658 12 H 4.143634 4.114131 5.088636 2.152401 2.441235 13 H 3.596310 3.977189 4.301707 2.145255 3.047954 14 C 2.569226 2.598283 2.964335 1.318583 2.075807 15 H 2.598283 3.027611 2.761972 2.092736 3.041710 16 H 2.964335 2.761972 3.143384 2.098168 2.426928 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756357 0.000000 14 C 2.470121 3.344275 2.702178 0.000000 15 H 2.719480 3.717989 2.556422 1.070697 0.000000 16 H 3.456807 4.243187 3.767487 1.074377 1.817500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5761553 3.8100064 2.3807872 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4009971117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000090 Rot= 1.000000 0.000000 0.000000 -0.000176 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668865066 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 7.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.47D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512262 0.002015816 0.000436174 2 1 -0.000168496 0.000537628 0.000412585 3 6 0.000305883 -0.004241535 -0.001203757 4 1 -0.000180205 -0.000236000 -0.000068327 5 1 0.000021179 -0.000276022 -0.000255027 6 6 -0.003270430 0.019724874 0.000486584 7 1 0.000100204 0.001028010 -0.000319690 8 1 -0.000695026 0.002987516 0.000511457 9 6 -0.000512262 -0.002015816 0.000436174 10 1 0.000168496 -0.000537628 0.000412585 11 6 -0.000305883 0.004241535 -0.001203757 12 1 0.000180205 0.000236000 -0.000068327 13 1 -0.000021179 0.000276022 -0.000255027 14 6 0.003270430 -0.019724874 0.000486583 15 1 -0.000100204 -0.001028010 -0.000319689 16 1 0.000695026 -0.002987516 0.000511457 ------------------------------------------------------------------- Cartesian Forces: Max 0.019724874 RMS 0.004260348 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005697017 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45547 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276787 1.419823 -0.029409 2 1 0 1.246939 1.881972 0.021624 3 6 0 -0.226882 0.761468 1.223715 4 1 0 0.166994 1.241728 2.111623 5 1 0 -1.308676 0.794637 1.272450 6 6 0 -0.320358 1.273520 -1.195131 7 1 0 -1.285079 0.817349 -1.284375 8 1 0 0.122400 1.617740 -2.111491 9 6 0 -0.276787 -1.419823 -0.029409 10 1 0 -1.246939 -1.881972 0.021624 11 6 0 0.226882 -0.761468 1.223715 12 1 0 -0.166994 -1.241728 2.111623 13 1 0 1.308676 -0.794637 1.272450 14 6 0 0.320358 -1.273520 -1.195131 15 1 0 1.285079 -0.817349 -1.284375 16 1 0 -0.122400 -1.617740 -2.111491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502476 2.207419 0.000000 4 H 2.151230 2.438091 1.083591 0.000000 5 H 2.144619 3.045987 1.083400 1.755479 0.000000 6 C 1.317913 2.075362 2.474218 3.342626 2.700937 7 H 2.092210 3.041410 2.722760 3.717717 2.557035 8 H 2.097158 2.425816 3.461040 4.240055 3.765174 9 C 2.893101 3.636784 2.516116 3.444534 2.768296 10 H 3.636784 4.515164 3.077875 4.015570 2.955100 11 C 2.516116 3.077875 1.589099 2.191976 2.186727 12 H 3.444534 4.015570 2.191976 2.505813 2.480812 13 H 2.768296 2.955100 2.186727 2.480812 3.062079 14 C 2.935116 3.506591 3.208031 4.157477 3.608322 15 H 2.756181 2.998904 3.327042 4.125859 3.982891 16 H 3.704215 4.321256 4.098188 5.108326 4.321790 6 7 8 9 10 6 C 0.000000 7 H 1.070861 0.000000 8 H 1.074354 1.818171 0.000000 9 C 2.935116 2.756181 3.704215 0.000000 10 H 3.506591 2.998904 4.321256 1.075816 0.000000 11 C 3.208031 3.327042 4.098188 1.502476 2.207419 12 H 4.157477 4.125859 5.108326 2.151230 2.438091 13 H 3.608322 3.982891 4.321790 2.144619 3.045987 14 C 2.626391 2.637637 3.039455 1.317913 2.075362 15 H 2.637637 3.045974 2.822340 2.092210 3.041410 16 H 3.039455 2.822340 3.244727 2.097158 2.425816 11 12 13 14 15 11 C 0.000000 12 H 1.083591 0.000000 13 H 1.083400 1.755479 0.000000 14 C 2.474218 3.342626 2.700937 0.000000 15 H 2.722760 3.717717 2.557035 1.070861 0.000000 16 H 3.461040 4.240055 3.765174 1.074354 1.818171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5841117 3.7462705 2.3586685 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9217971513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000101 Rot= 1.000000 0.000000 0.000000 -0.000153 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671716170 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 7.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.37D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264593 0.002642808 0.000474062 2 1 -0.000137613 0.000482464 0.000379220 3 6 -0.000194590 -0.002516001 -0.001351052 4 1 -0.000212524 -0.000141784 -0.000060672 5 1 -0.000022063 -0.000204727 -0.000268556 6 6 -0.002560768 0.017423699 0.000593827 7 1 0.000048021 0.001045447 -0.000293615 8 1 -0.000571553 0.002595316 0.000526787 9 6 -0.000264594 -0.002642808 0.000474062 10 1 0.000137613 -0.000482464 0.000379220 11 6 0.000194590 0.002516001 -0.001351052 12 1 0.000212524 0.000141784 -0.000060672 13 1 0.000022063 0.000204726 -0.000268556 14 6 0.002560768 -0.017423699 0.000593827 15 1 -0.000048021 -0.001045447 -0.000293615 16 1 0.000571553 -0.002595316 0.000526787 ------------------------------------------------------------------- Cartesian Forces: Max 0.017423699 RMS 0.003736467 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006133858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76964 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277129 1.424735 -0.028365 2 1 0 1.244705 1.891603 0.028961 3 6 0 -0.227496 0.757927 1.221304 4 1 0 0.162357 1.239326 2.110559 5 1 0 -1.309531 0.790884 1.266801 6 6 0 -0.324406 1.301894 -1.193993 7 1 0 -1.285035 0.838021 -1.289802 8 1 0 0.113406 1.668511 -2.103961 9 6 0 -0.277129 -1.424735 -0.028365 10 1 0 -1.244705 -1.891603 0.028961 11 6 0 0.227496 -0.757927 1.221304 12 1 0 -0.162357 -1.239326 2.110559 13 1 0 1.309531 -0.790884 1.266801 14 6 0 0.324406 -1.301894 -1.193993 15 1 0 1.285035 -0.838021 -1.289802 16 1 0 -0.113406 -1.668511 -2.103961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503646 2.207776 0.000000 4 H 2.150011 2.435157 1.083746 0.000000 5 H 2.143994 3.044330 1.083492 1.754845 0.000000 6 C 1.317431 2.074966 2.477691 3.340796 2.699465 7 H 2.091844 3.041177 2.725886 3.717317 2.557155 8 H 2.096266 2.424657 3.464500 4.236599 3.762581 9 C 2.902874 3.649296 2.515581 3.444614 2.766274 10 H 3.649296 4.528775 3.078376 4.014422 2.955027 11 C 2.515581 3.078376 1.582665 2.187244 2.182506 12 H 3.444614 4.014422 2.187244 2.499832 2.479857 13 H 2.766274 2.955027 2.182506 2.479857 3.059652 14 C 2.965708 3.541325 3.221974 4.171825 3.620079 15 H 2.779777 3.031766 3.337731 4.139835 3.990153 16 H 3.745502 4.366719 4.118009 5.127742 4.340665 6 7 8 9 10 6 C 0.000000 7 H 1.071058 0.000000 8 H 1.074304 1.818848 0.000000 9 C 2.965708 2.779777 3.745502 0.000000 10 H 3.541325 3.031766 4.366719 1.075851 0.000000 11 C 3.221974 3.337731 4.118009 1.503646 2.207776 12 H 4.171825 4.139835 5.127742 2.150011 2.435157 13 H 3.620079 3.990153 4.340665 2.143994 3.044330 14 C 2.683405 2.679312 3.113819 1.317431 2.074966 15 H 2.679312 3.068286 2.884142 2.091844 3.041177 16 H 3.113819 2.884142 3.344722 2.096266 2.424657 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754845 0.000000 14 C 2.477691 3.340796 2.699465 0.000000 15 H 2.725886 3.717317 2.557155 1.071058 0.000000 16 H 3.464500 4.236599 3.762581 1.074304 1.818848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5941812 3.6788028 2.3352015 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3986372423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 -0.000129 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674226785 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 7.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 7.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084733 0.003011625 0.000500545 2 1 -0.000109849 0.000427849 0.000347165 3 6 -0.000490636 -0.001609387 -0.001431310 4 1 -0.000235023 -0.000100792 -0.000052966 5 1 -0.000046473 -0.000173229 -0.000273669 6 6 -0.001973519 0.015352514 0.000662277 7 1 0.000015349 0.001021455 -0.000258019 8 1 -0.000452007 0.002219539 0.000505979 9 6 -0.000084733 -0.003011625 0.000500545 10 1 0.000109849 -0.000427849 0.000347165 11 6 0.000490636 0.001609388 -0.001431310 12 1 0.000235023 0.000100792 -0.000052966 13 1 0.000046473 0.000173229 -0.000273669 14 6 0.001973519 -0.015352514 0.000662276 15 1 -0.000015349 -0.001021455 -0.000258019 16 1 0.000452008 -0.002219539 0.000505979 ------------------------------------------------------------------- Cartesian Forces: Max 0.015352514 RMS 0.003299166 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 = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006331822 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08388 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277230 1.430781 -0.027136 2 1 0 1.242729 1.901197 0.036612 3 6 0 -0.228662 0.755227 1.218450 4 1 0 0.156651 1.237216 2.109539 5 1 0 -1.310957 0.787046 1.260326 6 6 0 -0.327960 1.330211 -1.192617 7 1 0 -1.285400 0.860717 -1.295158 8 1 0 0.105647 1.717777 -2.095819 9 6 0 -0.277230 -1.430781 -0.027136 10 1 0 -1.242729 -1.901197 0.036612 11 6 0 0.228662 -0.755227 1.218450 12 1 0 -0.156651 -1.237216 2.109539 13 1 0 1.310957 -0.787046 1.260326 14 6 0 0.327960 -1.330211 -1.192617 15 1 0 1.285400 -0.860717 -1.295158 16 1 0 -0.105647 -1.717777 -2.095819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504588 2.207936 0.000000 4 H 2.148810 2.432584 1.083891 0.000000 5 H 2.143430 3.043045 1.083572 1.754335 0.000000 6 C 1.317086 2.074630 2.480668 3.338821 2.697821 7 H 2.091570 3.040994 2.728745 3.716615 2.556673 8 H 2.095533 2.423605 3.467369 4.233034 3.759885 9 C 2.914784 3.662843 2.516441 3.445554 2.764942 10 H 3.662843 4.542654 3.079231 4.013095 2.954452 11 C 2.516441 3.079231 1.578168 2.183816 2.179629 12 H 3.445554 4.013095 2.183816 2.494188 2.480166 13 H 2.764942 2.954452 2.179629 2.480166 3.058136 14 C 2.997332 3.576284 3.236066 4.186318 3.631219 15 H 2.806288 3.066529 3.349908 4.155401 3.998336 16 H 3.786748 4.411615 4.137059 5.146438 4.357823 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819511 0.000000 9 C 2.997332 2.806288 3.786748 0.000000 10 H 3.576284 3.066529 4.411615 1.075892 0.000000 11 C 3.236066 3.349908 4.137059 1.504588 2.207936 12 H 4.186318 4.155401 5.146438 2.148810 2.432584 13 H 3.631219 3.998336 4.357823 2.143430 3.043045 14 C 2.740087 2.722795 3.186758 1.317086 2.074630 15 H 2.722795 3.093922 2.946440 2.091570 3.040994 16 H 3.186758 2.946440 3.442045 2.095533 2.423605 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754335 0.000000 14 C 2.480668 3.338821 2.697821 0.000000 15 H 2.728745 3.716615 2.556673 1.071276 0.000000 16 H 3.467369 4.233034 3.759885 1.074242 1.819511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6062828 3.6096471 2.3110414 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8543371772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000120 Rot= 1.000000 0.000000 0.000000 -0.000108 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676440345 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039998 0.003137139 0.000521267 2 1 -0.000086607 0.000372065 0.000318646 3 6 -0.000683068 -0.001135400 -0.001469169 4 1 -0.000252291 -0.000085358 -0.000046858 5 1 -0.000061154 -0.000163446 -0.000275339 6 6 -0.001496364 0.013499662 0.000704810 7 1 -0.000003871 0.000973118 -0.000221942 8 1 -0.000346117 0.001885561 0.000468585 9 6 0.000039998 -0.003137139 0.000521267 10 1 0.000086607 -0.000372065 0.000318646 11 6 0.000683068 0.001135400 -0.001469169 12 1 0.000252291 0.000085358 -0.000046858 13 1 0.000061154 0.000163446 -0.000275339 14 6 0.001496364 -0.013499662 0.000704810 15 1 0.000003871 -0.000973118 -0.000221942 16 1 0.000346117 -0.001885561 0.000468585 ------------------------------------------------------------------- Cartesian Forces: Max 0.013499662 RMS 0.002917788 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006340716 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39816 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277123 1.437696 -0.025709 2 1 0 1.241029 1.910543 0.044608 3 6 0 -0.230353 0.752960 1.215167 4 1 0 0.149774 1.235107 2.108563 5 1 0 -1.312928 0.782776 1.252964 6 6 0 -0.331030 1.358428 -1.191015 7 1 0 -1.286087 0.885110 -1.300376 8 1 0 0.099185 1.765350 -2.087221 9 6 0 -0.277123 -1.437696 -0.025709 10 1 0 -1.241029 -1.910543 0.044608 11 6 0 0.230353 -0.752960 1.215167 12 1 0 -0.149774 -1.235107 2.108563 13 1 0 1.312928 -0.782776 1.252964 14 6 0 0.331030 -1.358428 -1.191015 15 1 0 1.286087 -0.885110 -1.300376 16 1 0 -0.099185 -1.765350 -2.087221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505380 2.207979 0.000000 4 H 2.147645 2.430423 1.084029 0.000000 5 H 2.142939 3.042150 1.083645 1.753895 0.000000 6 C 1.316841 2.074359 2.483231 3.336704 2.696021 7 H 2.091351 3.040856 2.731299 3.715516 2.555531 8 H 2.094958 2.422723 3.469769 4.229459 3.757173 9 C 2.928322 3.677014 2.518122 3.446917 2.763765 10 H 3.677014 4.556457 3.079922 4.011154 2.952839 11 C 2.518122 3.079922 1.574816 2.181069 2.177528 12 H 3.446917 4.011154 2.181069 2.488311 2.481296 13 H 2.763765 2.952839 2.177528 2.481296 3.057134 14 C 3.029712 3.611236 3.250049 4.200772 3.641481 15 H 2.835174 3.102690 3.363156 4.172217 4.007027 16 H 3.827655 4.455677 4.155100 5.164236 4.372980 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820144 0.000000 9 C 3.029712 2.835174 3.827655 0.000000 10 H 3.611236 3.102690 4.455677 1.075938 0.000000 11 C 3.250049 3.363156 4.155100 1.505380 2.207979 12 H 4.200772 4.172217 5.164236 2.147645 2.430423 13 H 3.641481 4.007027 4.372980 2.142939 3.042150 14 C 2.796359 2.767758 3.258055 1.316841 2.074359 15 H 2.767758 3.122460 3.008787 2.091351 3.040856 16 H 3.258055 3.008787 3.536268 2.094958 2.422723 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083645 1.753895 0.000000 14 C 2.483231 3.336704 2.696021 0.000000 15 H 2.731299 3.715516 2.555531 1.071505 0.000000 16 H 3.469769 4.229459 3.757173 1.074177 1.820144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6203480 3.5401953 2.2866644 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3049313436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000124 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678391674 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 7.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-08 3.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.13D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124727 0.003074150 0.000532286 2 1 -0.000067142 0.000314512 0.000292679 3 6 -0.000825539 -0.000874750 -0.001470395 4 1 -0.000267274 -0.000078768 -0.000042877 5 1 -0.000070657 -0.000163478 -0.000275729 6 6 -0.001112418 0.011849483 0.000726924 7 1 -0.000014802 0.000912928 -0.000189276 8 1 -0.000256432 0.001598255 0.000426389 9 6 0.000124727 -0.003074150 0.000532286 10 1 0.000067142 -0.000314512 0.000292679 11 6 0.000825539 0.000874750 -0.001470395 12 1 0.000267274 0.000078768 -0.000042877 13 1 0.000070657 0.000163478 -0.000275729 14 6 0.001112418 -0.011849483 0.000726924 15 1 0.000014802 -0.000912928 -0.000189276 16 1 0.000256432 -0.001598255 0.000426389 ------------------------------------------------------------------- Cartesian Forces: Max 0.011849483 RMS 0.002578614 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006285455 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71246 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276832 1.445211 -0.024082 2 1 0 1.239633 1.919372 0.052967 3 6 0 -0.232595 0.750899 1.211475 4 1 0 0.141571 1.232911 2.107618 5 1 0 -1.315464 0.777840 1.244625 6 6 0 -0.333636 1.386518 -1.189199 7 1 0 -1.287048 0.911003 -1.305446 8 1 0 0.094049 1.811236 -2.078254 9 6 0 -0.276832 -1.445211 -0.024082 10 1 0 -1.239633 -1.919372 0.052967 11 6 0 0.232595 -0.750899 1.211475 12 1 0 -0.141571 -1.232911 2.107618 13 1 0 1.315464 -0.777840 1.244625 14 6 0 0.333636 -1.386518 -1.189199 15 1 0 1.287048 -0.911003 -1.305446 16 1 0 -0.094049 -1.811236 -2.078254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506050 2.207923 0.000000 4 H 2.146512 2.428696 1.084163 0.000000 5 H 2.142524 3.041655 1.083712 1.753511 0.000000 6 C 1.316667 2.074146 2.485448 3.334429 2.694062 7 H 2.091170 3.040758 2.733568 3.713972 2.553704 8 H 2.094518 2.422015 3.471790 4.225902 3.754485 9 C 2.942972 3.691344 2.520209 3.448412 2.762305 10 H 3.691344 4.569761 3.080035 4.008268 2.949703 11 C 2.520209 3.080035 1.572195 2.178730 2.175920 12 H 3.448412 4.008268 2.178730 2.482026 2.483124 13 H 2.762305 2.949703 2.175920 2.483124 3.056456 14 C 3.062582 3.645917 3.263801 4.215128 3.650681 15 H 2.866038 3.139834 3.377295 4.190167 4.015983 16 H 3.868026 4.498694 4.172055 5.181108 4.385965 6 7 8 9 10 6 C 0.000000 7 H 1.071738 0.000000 8 H 1.074113 1.820736 0.000000 9 C 3.062582 2.866038 3.868026 0.000000 10 H 3.645917 3.139834 4.498694 1.075988 0.000000 11 C 3.263801 3.377295 4.172055 1.506050 2.207923 12 H 4.215128 4.190167 5.181108 2.146512 2.428696 13 H 3.650681 4.015983 4.385965 2.142524 3.041655 14 C 2.852188 2.814024 3.327680 1.316667 2.074146 15 H 2.814024 3.153677 3.071004 2.091170 3.040758 16 H 3.327680 3.071004 3.627353 2.094518 2.422015 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753511 0.000000 14 C 2.485448 3.334429 2.694062 0.000000 15 H 2.733568 3.713972 2.553704 1.071738 0.000000 16 H 3.471790 4.225902 3.754485 1.074113 1.820736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6362689 3.4713883 2.2624067 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7609066575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000121 Rot= 1.000000 0.000000 0.000000 -0.000075 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680110759 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-03 7.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 6.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.06D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182549 0.002883001 0.000530416 2 1 -0.000050596 0.000256044 0.000267948 3 6 -0.000938853 -0.000721569 -0.001438596 4 1 -0.000280557 -0.000074152 -0.000040902 5 1 -0.000076466 -0.000167116 -0.000274994 6 6 -0.000805993 0.010385490 0.000732342 7 1 -0.000020864 0.000848872 -0.000160872 8 1 -0.000182018 0.001353905 0.000384658 9 6 0.000182549 -0.002883001 0.000530416 10 1 0.000050596 -0.000256044 0.000267948 11 6 0.000938853 0.000721569 -0.001438596 12 1 0.000280557 0.000074152 -0.000040902 13 1 0.000076466 0.000167116 -0.000274994 14 6 0.000805993 -0.010385490 0.000732342 15 1 0.000020864 -0.000848872 -0.000160872 16 1 0.000182018 -0.001353905 0.000384658 ------------------------------------------------------------------- Cartesian Forces: Max 0.010385490 RMS 0.002275216 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006255115 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02676 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276375 1.453074 -0.022261 2 1 0 1.238581 1.927392 0.061672 3 6 0 -0.235429 0.748908 1.207405 4 1 0 0.131883 1.230631 2.106692 5 1 0 -1.318600 0.772070 1.235223 6 6 0 -0.335801 1.414465 -1.187180 7 1 0 -1.288274 0.938296 -1.310380 8 1 0 0.090258 1.855496 -2.068970 9 6 0 -0.276375 -1.453074 -0.022261 10 1 0 -1.238581 -1.927392 0.061672 11 6 0 0.235429 -0.748908 1.207405 12 1 0 -0.131883 -1.230631 2.106692 13 1 0 1.318600 -0.772070 1.235223 14 6 0 0.335801 -1.414465 -1.187180 15 1 0 1.288274 -0.938296 -1.310380 16 1 0 -0.090258 -1.855496 -2.068970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506610 2.207768 0.000000 4 H 2.145413 2.427419 1.084293 0.000000 5 H 2.142190 3.041573 1.083775 1.753179 0.000000 6 C 1.316543 2.073983 2.487384 3.331984 2.691951 7 H 2.091022 3.040697 2.735616 3.711965 2.551204 8 H 2.094183 2.421456 3.473506 4.222362 3.751850 9 C 2.958248 3.705360 2.522396 3.449839 2.760211 10 H 3.705360 4.582106 3.079221 4.004172 2.944608 11 C 2.522396 3.079221 1.570083 2.176698 2.174662 12 H 3.449839 4.004172 2.176698 2.475355 2.485672 13 H 2.760211 2.944608 2.174662 2.485672 3.056009 14 C 3.095699 3.680035 3.277274 4.229386 3.658690 15 H 2.898594 3.177604 3.392281 4.209260 4.025076 16 H 3.907694 4.540450 4.187914 5.197083 4.396660 6 7 8 9 10 6 C 0.000000 7 H 1.071970 0.000000 8 H 1.074052 1.821281 0.000000 9 C 3.095699 2.898594 3.907694 0.000000 10 H 3.680035 3.177604 4.540450 1.076041 0.000000 11 C 3.277274 3.392281 4.187914 1.506610 2.207768 12 H 4.229386 4.209260 5.197083 2.145413 2.427419 13 H 3.658690 4.025076 4.396660 2.142190 3.041573 14 C 2.907559 2.861518 3.395657 1.316543 2.073983 15 H 2.861518 3.187508 3.133046 2.091022 3.040697 16 H 3.395657 3.133046 3.715379 2.094183 2.421456 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753179 0.000000 14 C 2.487384 3.331984 2.691951 0.000000 15 H 2.735616 3.711965 2.551204 1.071970 0.000000 16 H 3.473506 4.222362 3.751850 1.074052 1.821281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6538999 3.4038806 2.2385105 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2291603746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 -0.000060 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681624220 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 7.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-08 3.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 1.99D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222905 0.002615343 0.000515164 2 1 -0.000036679 0.000198493 0.000243652 3 6 -0.001027772 -0.000626306 -0.001379963 4 1 -0.000291313 -0.000069747 -0.000040743 5 1 -0.000078679 -0.000171156 -0.000272511 6 6 -0.000564003 0.009090708 0.000725265 7 1 -0.000023905 0.000785400 -0.000136250 8 1 -0.000121073 0.001146698 0.000345386 9 6 0.000222905 -0.002615343 0.000515164 10 1 0.000036679 -0.000198493 0.000243652 11 6 0.001027772 0.000626306 -0.001379963 12 1 0.000291313 0.000069747 -0.000040743 13 1 0.000078678 0.000171155 -0.000272511 14 6 0.000564003 -0.009090708 0.000725265 15 1 0.000023905 -0.000785400 -0.000136250 16 1 0.000121073 -0.001146698 0.000345387 ------------------------------------------------------------------- Cartesian Forces: Max 0.009090708 RMS 0.002003946 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 = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006312050 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34106 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275756 1.461067 -0.020259 2 1 0 1.237914 1.934316 0.070682 3 6 0 -0.238895 0.746897 1.202996 4 1 0 0.120587 1.228296 2.105766 5 1 0 -1.322356 0.765353 1.224702 6 6 0 -0.337553 1.442255 -1.184968 7 1 0 -1.289778 0.966944 -1.315182 8 1 0 0.087821 1.898193 -2.059404 9 6 0 -0.275756 -1.461067 -0.020259 10 1 0 -1.237914 -1.934316 0.070682 11 6 0 0.238895 -0.746897 1.202996 12 1 0 -0.120587 -1.228296 2.105766 13 1 0 1.322356 -0.765353 1.224702 14 6 0 0.337553 -1.442255 -1.184968 15 1 0 1.289778 -0.966944 -1.315182 16 1 0 -0.087821 -1.898193 -2.059404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507069 2.207502 0.000000 4 H 2.144350 2.426613 1.084419 0.000000 5 H 2.141940 3.041911 1.083836 1.752904 0.000000 6 C 1.316454 2.073855 2.489102 3.329354 2.689711 7 H 2.090905 3.040667 2.737517 3.709490 2.548080 8 H 2.093923 2.421009 3.474979 4.218824 3.749304 9 C 2.973724 3.718615 2.524443 3.451049 2.757216 10 H 3.718615 4.593043 3.077187 3.998651 2.937194 11 C 2.524443 3.077187 1.568344 2.174943 2.173677 12 H 3.451049 3.998651 2.174943 2.468403 2.489008 13 H 2.757216 2.937194 2.173677 2.489008 3.055742 14 C 3.128841 3.713293 3.290448 4.243566 3.665425 15 H 2.932628 3.215684 3.408125 4.229536 4.034242 16 H 3.946509 4.580717 4.202687 5.212198 4.404986 6 7 8 9 10 6 C 0.000000 7 H 1.072198 0.000000 8 H 1.073993 1.821777 0.000000 9 C 3.128841 2.932628 3.946509 0.000000 10 H 3.713293 3.215684 4.580717 1.076096 0.000000 11 C 3.290448 3.408125 4.202687 1.507069 2.207502 12 H 4.243566 4.229536 5.212198 2.144350 2.426613 13 H 3.665425 4.034242 4.404986 2.141940 3.041911 14 C 2.962459 2.910224 3.462022 1.316454 2.073855 15 H 2.910224 3.223978 3.194930 2.090905 3.040667 16 H 3.462022 3.194930 3.800446 2.093923 2.421009 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083836 1.752904 0.000000 14 C 2.489102 3.329354 2.689711 0.000000 15 H 2.737517 3.709490 2.548080 1.072198 0.000000 16 H 3.474979 4.218824 3.749304 1.073993 1.821777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6730857 3.3381372 2.2151565 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7144578685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000095 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682955965 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-08 3.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 3.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 1.93D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251503 0.002311355 0.000487655 2 1 -0.000025582 0.000144088 0.000219457 3 6 -0.001090840 -0.000563691 -0.001302029 4 1 -0.000298264 -0.000065628 -0.000042276 5 1 -0.000077009 -0.000173703 -0.000267596 6 6 -0.000376011 0.007948229 0.000710007 7 1 -0.000024682 0.000724526 -0.000114543 8 1 -0.000072071 0.000971126 0.000309325 9 6 0.000251503 -0.002311355 0.000487655 10 1 0.000025582 -0.000144088 0.000219457 11 6 0.001090840 0.000563691 -0.001302029 12 1 0.000298264 0.000065628 -0.000042276 13 1 0.000077008 0.000173703 -0.000267596 14 6 0.000376011 -0.007948229 0.000710007 15 1 0.000024682 -0.000724526 -0.000114543 16 1 0.000072071 -0.000971126 0.000309325 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948229 RMS 0.001762115 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006524258 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65537 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274980 1.469002 -0.018098 2 1 0 1.237660 1.939905 0.079928 3 6 0 -0.243006 0.744804 1.198284 4 1 0 0.107627 1.225934 2.104815 5 1 0 -1.326723 0.757630 1.213047 6 6 0 -0.338924 1.469870 -1.182568 7 1 0 -1.291579 0.996915 -1.319844 8 1 0 0.086724 1.939391 -2.049583 9 6 0 -0.274980 -1.469002 -0.018098 10 1 0 -1.237660 -1.939905 0.079928 11 6 0 0.243006 -0.744804 1.198284 12 1 0 -0.107627 -1.225934 2.104815 13 1 0 1.326723 -0.757630 1.213047 14 6 0 0.338924 -1.469870 -1.182568 15 1 0 1.291579 -0.996915 -1.319844 16 1 0 -0.086724 -1.939391 -2.049583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507433 2.207115 0.000000 4 H 2.143327 2.426293 1.084541 0.000000 5 H 2.141780 3.042662 1.083894 1.752689 0.000000 6 C 1.316385 2.073751 2.490657 3.326530 2.687379 7 H 2.090818 3.040665 2.739349 3.706551 2.544412 8 H 2.093714 2.420635 3.476262 4.215268 3.746886 9 C 2.989035 3.730729 2.526172 3.451932 2.753139 10 H 3.730729 4.602187 3.073714 3.991554 2.927214 11 C 2.526172 3.073714 1.566889 2.173462 2.172919 12 H 3.451932 3.991554 2.173462 2.461299 2.493185 13 H 2.753139 2.927214 2.172919 2.493185 3.055616 14 C 3.161812 3.745422 3.303313 4.257669 3.670846 15 H 2.967957 3.253794 3.424836 4.251011 4.043448 16 H 3.984333 4.619280 4.216393 5.226479 4.410927 6 7 8 9 10 6 C 0.000000 7 H 1.072419 0.000000 8 H 1.073938 1.822224 0.000000 9 C 3.161812 2.967957 3.984333 0.000000 10 H 3.745422 3.253794 4.619280 1.076155 0.000000 11 C 3.303313 3.424836 4.216393 1.507433 2.207115 12 H 4.257669 4.251011 5.226479 2.143327 2.426293 13 H 3.670846 4.043448 4.410927 2.141780 3.042662 14 C 3.016877 2.960137 3.526809 1.316385 2.073751 15 H 2.960137 3.263138 3.256699 2.090818 3.040665 16 H 3.526809 3.256699 3.882659 2.093714 2.420635 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083894 1.752689 0.000000 14 C 2.490657 3.326530 2.687379 0.000000 15 H 2.739349 3.706551 2.544412 1.072419 0.000000 16 H 3.476262 4.215268 3.746886 1.073938 1.822224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6936869 3.2744763 2.1924776 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2201592827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000073 Rot= 1.000000 0.000000 0.000000 -0.000029 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684127433 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-04 7.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-08 3.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.87D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271168 0.002000875 0.000449543 2 1 -0.000017645 0.000094973 0.000195302 3 6 -0.001124913 -0.000518945 -0.001211829 4 1 -0.000300191 -0.000062232 -0.000045330 5 1 -0.000071295 -0.000173493 -0.000259721 6 6 -0.000233802 0.006941777 0.000690165 7 1 -0.000023393 0.000666776 -0.000094922 8 1 -0.000033953 0.000822483 0.000276793 9 6 0.000271168 -0.002000875 0.000449543 10 1 0.000017645 -0.000094973 0.000195302 11 6 0.001124914 0.000518945 -0.001211829 12 1 0.000300191 0.000062232 -0.000045330 13 1 0.000071295 0.000173493 -0.000259721 14 6 0.000233802 -0.006941777 0.000690165 15 1 0.000023393 -0.000666776 -0.000094922 16 1 0.000033953 -0.000822483 0.000276793 ------------------------------------------------------------------- Cartesian Forces: Max 0.006941777 RMS 0.001547258 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006986463 at pt 36 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96967 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274049 1.476737 -0.015808 2 1 0 1.237824 1.943995 0.089320 3 6 0 -0.247744 0.742591 1.193303 4 1 0 0.093042 1.223555 2.103809 5 1 0 -1.331652 0.748909 1.200296 6 6 0 -0.339958 1.497294 -1.179979 7 1 0 -1.293695 1.028161 -1.324333 8 1 0 0.086904 1.979167 -2.039525 9 6 0 -0.274049 -1.476737 -0.015808 10 1 0 -1.237824 -1.943995 0.089320 11 6 0 0.247744 -0.742591 1.193303 12 1 0 -0.093042 -1.223555 2.103809 13 1 0 1.331652 -0.748909 1.200296 14 6 0 0.339958 -1.497294 -1.179979 15 1 0 1.293695 -1.028161 -1.324333 16 1 0 -0.086904 -1.979167 -2.039525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507709 2.206595 0.000000 4 H 2.142344 2.426463 1.084658 0.000000 5 H 2.141709 3.043798 1.083948 1.752534 0.000000 6 C 1.316329 2.073659 2.492097 3.323505 2.685004 7 H 2.090761 3.040684 2.741178 3.703157 2.540310 8 H 2.093536 2.420297 3.477397 4.211675 3.744633 9 C 3.003902 3.741420 2.527461 3.452407 2.747896 10 H 3.741420 4.609263 3.068678 3.982806 2.914585 11 C 2.527461 3.068678 1.565655 2.172254 2.172352 12 H 3.452407 3.982806 2.172254 2.454176 2.498220 13 H 2.747896 2.914585 2.172352 2.498220 3.055592 14 C 3.194449 3.776210 3.315863 4.271680 3.674972 15 H 3.004403 3.291695 3.442396 4.273635 4.052675 16 H 4.021069 4.655973 4.229068 5.239945 4.414548 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073886 1.822626 0.000000 9 C 3.194449 3.004403 4.021069 0.000000 10 H 3.776210 3.291695 4.655973 1.076218 0.000000 11 C 3.315863 3.442396 4.229068 1.507709 2.206595 12 H 4.271680 4.273635 5.239945 2.142344 2.426463 13 H 3.674972 4.052675 4.414548 2.141709 3.043798 14 C 3.070806 3.011244 3.590075 1.316329 2.073659 15 H 3.011244 3.305004 3.318413 2.090761 3.040684 16 H 3.590075 3.318413 3.962148 2.093536 2.420297 11 12 13 14 15 11 C 0.000000 12 H 1.084658 0.000000 13 H 1.083948 1.752534 0.000000 14 C 2.492097 3.323505 2.685004 0.000000 15 H 2.741178 3.703157 2.540310 1.072631 0.000000 16 H 3.477397 4.211675 3.744633 1.073886 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7155981 3.2130810 2.1705591 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7484022459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000049 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685157603 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-04 7.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.81D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282988 0.001705003 0.000402546 2 1 -0.000013057 0.000052872 0.000171265 3 6 -0.001127274 -0.000482469 -0.001115018 4 1 -0.000296135 -0.000059821 -0.000049573 5 1 -0.000061767 -0.000169683 -0.000248541 6 6 -0.000130770 0.006055930 0.000668214 7 1 -0.000020132 0.000611881 -0.000076770 8 1 -0.000005915 0.000696753 0.000247877 9 6 0.000282988 -0.001705003 0.000402546 10 1 0.000013057 -0.000052872 0.000171265 11 6 0.001127274 0.000482470 -0.001115018 12 1 0.000296135 0.000059821 -0.000049573 13 1 0.000061767 0.000169683 -0.000248541 14 6 0.000130770 -0.006055930 0.000668214 15 1 0.000020132 -0.000611881 -0.000076770 16 1 0.000005915 -0.000696753 0.000247877 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055930 RMS 0.001356802 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 = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007810020 at pt 72 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28397 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272968 1.484176 -0.013427 2 1 0 1.238386 1.946531 0.098748 3 6 0 -0.253049 0.740239 1.188087 4 1 0 0.076978 1.221153 2.102705 5 1 0 -1.337048 0.739271 1.186544 6 6 0 -0.340715 1.524521 -1.177194 7 1 0 -1.296136 1.060606 -1.328593 8 1 0 0.088235 2.017623 -2.029241 9 6 0 -0.272968 -1.484176 -0.013427 10 1 0 -1.238386 -1.946531 0.098748 11 6 0 0.253049 -0.740239 1.188087 12 1 0 -0.076978 -1.221153 2.102705 13 1 0 1.337048 -0.739271 1.186544 14 6 0 0.340715 -1.524521 -1.177194 15 1 0 1.296136 -1.060606 -1.328593 16 1 0 -0.088235 -2.017623 -2.029241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205942 0.000000 4 H 2.141403 2.427115 1.084768 0.000000 5 H 2.141720 3.045265 1.084000 1.752435 0.000000 6 C 1.316279 2.073568 2.493459 3.320276 2.682639 7 H 2.090732 3.040718 2.743054 3.699327 2.535911 8 H 2.093370 2.419967 3.478417 4.208024 3.742577 9 C 3.018139 3.750538 2.528252 3.452431 2.741516 10 H 3.750538 4.614145 3.062072 3.972436 2.899408 11 C 2.528252 3.062072 1.564593 2.171310 2.171949 12 H 3.452431 3.972436 2.171310 2.447154 2.504075 13 H 2.741516 2.899408 2.171949 2.504075 3.055629 14 C 3.226639 3.805528 3.328100 4.285559 3.677893 15 H 3.041785 3.329192 3.460737 4.297276 4.061911 16 H 4.056670 4.690712 4.240774 5.252613 4.416023 6 7 8 9 10 6 C 0.000000 7 H 1.072831 0.000000 8 H 1.073840 1.822984 0.000000 9 C 3.226639 3.041785 4.056670 0.000000 10 H 3.805528 3.329192 4.690712 1.076284 0.000000 11 C 3.328100 3.460737 4.240774 1.507903 2.205942 12 H 4.285559 4.297276 5.252613 2.141403 2.427115 13 H 3.677893 4.061911 4.416023 2.141720 3.045265 14 C 3.124260 3.063509 3.651919 1.316279 2.073568 15 H 3.063509 3.349539 3.380152 2.090732 3.040718 16 H 3.651919 3.380152 4.039102 2.093370 2.419967 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752435 0.000000 14 C 2.493459 3.320276 2.682639 0.000000 15 H 2.743054 3.699327 2.535911 1.072831 0.000000 16 H 3.478417 4.208024 3.742577 1.073840 1.822984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7387573 3.1539969 2.1494325 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3000096891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000024 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686062903 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-04 7.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-08 3.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.75D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287275 0.001437278 0.000348354 2 1 -0.000011640 0.000018891 0.000147485 3 6 -0.001096764 -0.000447815 -0.001015740 4 1 -0.000285521 -0.000058335 -0.000054454 5 1 -0.000049163 -0.000161836 -0.000233919 6 6 -0.000061319 0.005276057 0.000645533 7 1 -0.000015179 0.000559245 -0.000059704 8 1 0.000012872 0.000590448 0.000222444 9 6 0.000287275 -0.001437278 0.000348354 10 1 0.000011640 -0.000018891 0.000147485 11 6 0.001096764 0.000447815 -0.001015740 12 1 0.000285521 0.000058335 -0.000054454 13 1 0.000049163 0.000161836 -0.000233919 14 6 0.000061319 -0.005276057 0.000645533 15 1 0.000015179 -0.000559245 -0.000059704 16 1 -0.000012872 -0.000590448 0.000222444 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276057 RMS 0.001187966 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 = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009079278 at pt 72 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59829 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271751 1.491276 -0.011001 2 1 0 1.239301 1.947565 0.108084 3 6 0 -0.258819 0.737752 1.182663 4 1 0 0.059691 1.218705 2.101457 5 1 0 -1.342777 0.728874 1.171940 6 6 0 -0.341270 1.551558 -1.174198 7 1 0 -1.298906 1.094146 -1.332545 8 1 0 0.090524 2.054904 -2.018733 9 6 0 -0.271751 -1.491276 -0.011001 10 1 0 -1.239301 -1.947565 0.108084 11 6 0 0.258819 -0.737752 1.182663 12 1 0 -0.059691 -1.218705 2.101457 13 1 0 1.342777 -0.728874 1.171940 14 6 0 0.341270 -1.551558 -1.174198 15 1 0 1.298906 -1.094146 -1.332545 16 1 0 -0.090524 -2.054904 -2.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508024 2.205160 0.000000 4 H 2.140500 2.428220 1.084872 0.000000 5 H 2.141800 3.046986 1.084047 1.752384 0.000000 6 C 1.316229 2.073470 2.494769 3.316847 2.680334 7 H 2.090730 3.040762 2.745007 3.695087 2.531362 8 H 2.093205 2.419620 3.479349 4.204301 3.740736 9 C 3.031668 3.758070 2.528550 3.452003 2.734138 10 H 3.758070 4.616873 3.054013 3.960578 2.881983 11 C 2.528550 3.054013 1.563669 2.170612 2.171685 12 H 3.452003 3.960578 2.170612 2.440331 2.510652 13 H 2.734138 2.881983 2.171685 2.510652 3.055688 14 C 3.258328 3.833350 3.340036 4.299251 3.679776 15 H 3.079924 3.366151 3.479745 4.321724 4.071159 16 H 4.091164 4.723510 4.251610 5.264508 4.415649 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.073798 1.823301 0.000000 9 C 3.258328 3.079924 4.091164 0.000000 10 H 3.833350 3.366151 4.723510 1.076353 0.000000 11 C 3.340036 3.479745 4.251610 1.508024 2.205160 12 H 4.299251 4.321724 5.264508 2.140500 2.428220 13 H 3.679776 4.071159 4.415649 2.141800 3.046986 14 C 3.177293 3.116890 3.712504 1.316229 2.073470 15 H 3.116890 3.396653 3.442028 2.090730 3.040762 16 H 3.712504 3.442028 4.113794 2.093205 2.419620 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752384 0.000000 14 C 2.494769 3.316847 2.680334 0.000000 15 H 2.745007 3.695087 2.531362 1.073017 0.000000 16 H 3.479349 4.204301 3.740736 1.073798 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7631512 3.0971328 2.1290704 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8743671268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686857190 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-04 7.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-08 3.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.69D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284180 0.001204634 0.000288574 2 1 -0.000012769 -0.000006664 0.000124114 3 6 -0.001034539 -0.000410783 -0.000916846 4 1 -0.000268263 -0.000057413 -0.000059216 5 1 -0.000034691 -0.000149952 -0.000215960 6 6 -0.000020393 0.004588286 0.000622735 7 1 -0.000009128 0.000508333 -0.000043514 8 1 0.000023471 0.000500402 0.000200111 9 6 0.000284180 -0.001204634 0.000288574 10 1 0.000012769 0.000006664 0.000124114 11 6 0.001034539 0.000410784 -0.000916846 12 1 0.000268263 0.000057413 -0.000059216 13 1 0.000034691 0.000149952 -0.000215960 14 6 0.000020393 -0.004588286 0.000622735 15 1 0.000009128 -0.000508333 -0.000043514 16 1 -0.000023471 -0.000500402 0.000200111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588286 RMS 0.001037856 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010818227 at pt 72 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91261 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270419 1.498039 -0.008585 2 1 0 1.240516 1.947238 0.117182 3 6 0 -0.264913 0.735154 1.177054 4 1 0 0.041541 1.216179 2.100015 5 1 0 -1.348673 0.717949 1.156689 6 6 0 -0.341718 1.578440 -1.170972 7 1 0 -1.302018 1.128668 -1.336083 8 1 0 0.093514 2.091196 -2.008001 9 6 0 -0.270419 -1.498039 -0.008585 10 1 0 -1.240516 -1.947238 0.117182 11 6 0 0.264913 -0.735154 1.177054 12 1 0 -0.041541 -1.216179 2.100015 13 1 0 1.348673 -0.717949 1.156689 14 6 0 0.341718 -1.578440 -1.170972 15 1 0 1.302018 -1.128668 -1.336083 16 1 0 -0.093514 -2.091196 -2.008001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508083 2.204267 0.000000 4 H 2.139631 2.429736 1.084968 0.000000 5 H 2.141929 3.048873 1.084088 1.752368 0.000000 6 C 1.316176 2.073359 2.496048 3.313227 2.678135 7 H 2.090752 3.040808 2.747052 3.690471 2.526811 8 H 2.093034 2.419243 3.480214 4.200493 3.739113 9 C 3.044501 3.764130 2.528423 3.451158 2.726004 10 H 3.764130 4.617626 3.044727 3.947469 2.862777 11 C 2.528423 3.044727 1.562858 2.170128 2.171539 12 H 3.451158 3.947469 2.170128 2.433777 2.517799 13 H 2.726004 2.862777 2.171539 2.517799 3.055728 14 C 3.289522 3.859739 3.351708 4.312698 3.680873 15 H 3.118659 3.402493 3.499280 4.346709 4.080449 16 H 4.124647 4.754470 4.261714 5.275676 4.413839 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.073761 1.823580 0.000000 9 C 3.289522 3.118659 4.124647 0.000000 10 H 3.859739 3.402493 4.754470 1.076423 0.000000 11 C 3.351708 3.499280 4.261714 1.508083 2.204267 12 H 4.312698 4.346709 5.275676 2.139631 2.429736 13 H 3.680873 4.080449 4.413839 2.141929 3.048873 14 C 3.230012 3.171366 3.772061 1.316176 2.073359 15 H 3.171366 3.446239 3.504208 2.090752 3.040808 16 H 3.772061 3.504208 4.186571 2.093034 2.419243 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496048 3.313227 2.678135 0.000000 15 H 2.747052 3.690471 2.526811 1.073188 0.000000 16 H 3.480214 4.200493 3.739113 1.073761 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7888131 3.0422763 2.1093899 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4694583016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687551919 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-04 7.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 5.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-08 3.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273954 0.001008270 0.000224800 2 1 -0.000015531 -0.000024200 0.000101296 3 6 -0.000944210 -0.000369264 -0.000820139 4 1 -0.000244866 -0.000056465 -0.000063043 5 1 -0.000019861 -0.000134464 -0.000195094 6 6 -0.000003168 0.003979586 0.000599984 7 1 -0.000002756 0.000458731 -0.000028116 8 1 0.000027191 0.000423877 0.000180312 9 6 0.000273954 -0.001008270 0.000224800 10 1 0.000015531 0.000024200 0.000101296 11 6 0.000944210 0.000369264 -0.000820139 12 1 0.000244866 0.000056464 -0.000063043 13 1 0.000019861 0.000134464 -0.000195094 14 6 0.000003168 -0.003979586 0.000599984 15 1 0.000002756 -0.000458731 -0.000028116 16 1 -0.000027191 -0.000423877 0.000180312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979586 RMS 0.000903666 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 = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012980832 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22694 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269003 1.504506 -0.006241 2 1 0 1.241982 1.945748 0.125872 3 6 0 -0.271161 0.732491 1.171282 4 1 0 0.022962 1.213548 2.098332 5 1 0 -1.354557 0.706778 1.141027 6 6 0 -0.342177 1.605223 -1.167486 7 1 0 -1.305507 1.164066 -1.339072 8 1 0 0.096895 2.126710 -1.997039 9 6 0 -0.269003 -1.504506 -0.006241 10 1 0 -1.241982 -1.945748 0.125872 11 6 0 0.271161 -0.732491 1.171282 12 1 0 -0.022962 -1.213548 2.098332 13 1 0 1.354557 -0.706778 1.141027 14 6 0 0.342177 -1.605223 -1.167486 15 1 0 1.305507 -1.164066 -1.339072 16 1 0 -0.096895 -2.126710 -1.997039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203288 0.000000 4 H 2.138789 2.431610 1.085056 0.000000 5 H 2.142087 3.050836 1.084123 1.752371 0.000000 6 C 1.316121 2.073233 2.497306 3.309426 2.676070 7 H 2.090794 3.040854 2.749183 3.685515 2.522382 8 H 2.092853 2.418827 3.481029 4.196593 3.737696 9 C 3.056730 3.768923 2.527987 3.449969 2.717430 10 H 3.768923 4.616690 3.034525 3.933425 2.842377 11 C 2.527987 3.034525 1.562141 2.169814 2.171490 12 H 3.449969 3.933425 2.169814 2.427530 2.525318 13 H 2.717430 2.842377 2.171490 2.525318 3.055722 14 C 3.320279 3.884819 3.363172 4.325845 3.681506 15 H 3.157856 3.438175 3.519188 4.371924 4.089852 16 H 4.157269 4.783750 4.271259 5.286184 4.411102 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823824 0.000000 9 C 3.320279 3.157856 4.157269 0.000000 10 H 3.884819 3.438175 4.783750 1.076494 0.000000 11 C 3.363172 3.519188 4.271259 1.508092 2.203288 12 H 4.325845 4.371924 5.286184 2.138789 2.431610 13 H 3.681506 4.089852 4.411102 2.142087 3.050836 14 C 3.282575 3.226959 3.830880 1.316121 2.073233 15 H 3.226959 3.498227 3.566913 2.090794 3.040854 16 H 3.830880 3.566913 4.257832 2.092853 2.418827 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497306 3.309426 2.676070 0.000000 15 H 2.749183 3.685515 2.522382 1.073343 0.000000 16 H 3.481029 4.196593 3.737696 1.073727 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8158165 2.9891290 2.0902662 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0821486394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688156533 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-04 7.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-08 3.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 1.58D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257189 0.000845089 0.000158523 2 1 -0.000018896 -0.000034883 0.000079148 3 6 -0.000831804 -0.000322827 -0.000726720 4 1 -0.000216429 -0.000054852 -0.000065170 5 1 -0.000006208 -0.000116221 -0.000172035 6 6 -0.000004868 0.003438114 0.000577338 7 1 0.000003126 0.000410420 -0.000013462 8 1 0.000025581 0.000358389 0.000162378 9 6 0.000257189 -0.000845089 0.000158523 10 1 0.000018896 0.000034883 0.000079148 11 6 0.000831805 0.000322827 -0.000726720 12 1 0.000216429 0.000054852 -0.000065170 13 1 0.000006208 0.000116221 -0.000172035 14 6 0.000004868 -0.003438114 0.000577338 15 1 -0.000003126 -0.000410421 -0.000013462 16 1 -0.000025581 -0.000358389 0.000162378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438114 RMS 0.000782965 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 = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015492053 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54127 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267547 1.510729 -0.004042 2 1 0 1.243681 1.943289 0.133954 3 6 0 -0.277376 0.729821 1.165364 4 1 0 0.004443 1.210793 2.096366 5 1 0 -1.360246 0.695686 1.125221 6 6 0 -0.342786 1.631979 -1.163704 7 1 0 -1.309451 1.200273 -1.341340 8 1 0 0.100317 2.161659 -1.985849 9 6 0 -0.267547 -1.510729 -0.004042 10 1 0 -1.243681 -1.943289 0.133954 11 6 0 0.277376 -0.729821 1.165364 12 1 0 -0.004443 -1.210793 2.096366 13 1 0 1.360246 -0.695686 1.125221 14 6 0 0.342786 -1.631979 -1.163704 15 1 0 1.309451 -1.200273 -1.341340 16 1 0 -0.100317 -2.161659 -1.985849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202255 0.000000 4 H 2.137966 2.433788 1.085136 0.000000 5 H 2.142251 3.052795 1.084151 1.752380 0.000000 6 C 1.316064 2.073091 2.498545 3.305453 2.674143 7 H 2.090854 3.040895 2.751376 3.680251 2.518156 8 H 2.092663 2.418374 3.481804 4.192591 3.736453 9 C 3.068475 3.772678 2.527384 3.448533 2.708781 10 H 3.772678 4.614375 3.023751 3.918815 2.821416 11 C 2.527384 3.023751 1.561507 2.169618 2.171517 12 H 3.448533 3.918815 2.169618 2.421603 2.532981 13 H 2.708781 2.821416 2.171517 2.532981 3.055650 14 C 3.350685 3.908717 3.374501 4.338650 3.682053 15 H 3.197415 3.473155 3.539329 4.397057 4.099496 16 H 4.189191 4.811497 4.280439 5.296121 4.408016 6 7 8 9 10 6 C 0.000000 7 H 1.073482 0.000000 8 H 1.073697 1.824034 0.000000 9 C 3.350685 3.197415 4.189191 0.000000 10 H 3.908717 3.473155 4.811497 1.076563 0.000000 11 C 3.374501 3.539329 4.280439 1.508068 2.202255 12 H 4.338650 4.397057 5.296121 2.137966 2.433788 13 H 3.682053 4.099496 4.408016 2.142251 3.052795 14 C 3.335180 3.283762 3.889268 1.316064 2.073091 15 H 3.283762 3.552642 3.630425 2.090854 3.040895 16 H 3.889268 3.630425 4.327972 2.092663 2.418374 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498545 3.305453 2.674143 0.000000 15 H 2.751376 3.680251 2.518156 1.073482 0.000000 16 H 3.481804 4.192591 3.736453 1.073697 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8442592 2.9373591 2.0715567 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7087100110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000000 0.000056 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688679025 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-04 7.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234893 0.000709111 0.000091073 2 1 -0.000022029 -0.000040419 0.000057743 3 6 -0.000705097 -0.000272552 -0.000637199 4 1 -0.000184546 -0.000052020 -0.000065039 5 1 0.000004958 -0.000096380 -0.000147717 6 6 -0.000020712 0.002953660 0.000554990 7 1 0.000007954 0.000363764 0.000000516 8 1 0.000020322 0.000301837 0.000145632 9 6 0.000234893 -0.000709111 0.000091073 10 1 0.000022029 0.000040419 0.000057744 11 6 0.000705097 0.000272552 -0.000637199 12 1 0.000184546 0.000052020 -0.000065039 13 1 -0.000004958 0.000096380 -0.000147717 14 6 0.000020712 -0.002953660 0.000554990 15 1 -0.000007954 -0.000363764 0.000000516 16 1 -0.000020322 -0.000301837 0.000145632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953660 RMS 0.000673889 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 = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018291388 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85560 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266109 1.516753 -0.002073 2 1 0 1.245643 1.939987 0.141172 3 6 0 -0.283362 0.727217 1.159325 4 1 0 -0.013496 1.207924 2.094084 5 1 0 -1.365570 0.685019 1.109552 6 6 0 -0.343709 1.658785 -1.159578 7 1 0 -1.313992 1.237277 -1.342656 8 1 0 0.103408 2.196217 -1.974451 9 6 0 -0.266109 -1.516753 -0.002073 10 1 0 -1.245643 -1.939987 0.141172 11 6 0 0.283362 -0.727217 1.159325 12 1 0 0.013496 -1.207924 2.094084 13 1 0 1.365570 -0.685019 1.109552 14 6 0 0.343709 -1.658785 -1.159578 15 1 0 1.313992 -1.237277 -1.342656 16 1 0 -0.103408 -2.196217 -1.974451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201205 0.000000 4 H 2.137155 2.436229 1.085211 0.000000 5 H 2.142398 3.054692 1.084174 1.752381 0.000000 6 C 1.316005 2.072937 2.499755 3.301308 2.672335 7 H 2.090930 3.040934 2.753592 3.674689 2.514155 8 H 2.092467 2.417895 3.482543 4.188481 3.735330 9 C 3.079840 3.775575 2.526765 3.446963 2.700431 10 H 3.775575 4.610934 3.012739 3.904024 2.800500 11 C 2.526765 3.012739 1.560946 2.169486 2.171604 12 H 3.446963 3.904024 2.169486 2.416000 2.540544 13 H 2.700431 2.800500 2.171604 2.540544 3.055509 14 C 3.380810 3.931488 3.385784 4.351085 3.682935 15 H 3.237268 3.507339 3.559591 4.421812 4.109574 16 H 4.220541 4.837767 4.289453 5.305586 4.405185 6 7 8 9 10 6 C 0.000000 7 H 1.073608 0.000000 8 H 1.073669 1.824212 0.000000 9 C 3.380810 3.237268 4.220541 0.000000 10 H 3.931488 3.507339 4.837767 1.076631 0.000000 11 C 3.385784 3.559591 4.289453 1.508023 2.201205 12 H 4.351085 4.421812 5.305586 2.137155 2.436229 13 H 3.682935 4.109574 4.405185 2.142398 3.054692 14 C 3.388040 3.341956 3.947506 1.316005 2.072937 15 H 3.341956 3.609670 3.695073 2.090930 3.040934 16 H 3.947506 3.695073 4.397301 2.092467 2.417895 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499755 3.301308 2.672335 0.000000 15 H 2.753592 3.674689 2.514155 1.073608 0.000000 16 H 3.482543 4.188481 3.735330 1.073669 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8742416 2.8866630 2.0531308 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3455043041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000000 0.000068 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126543 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-04 7.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208562 0.000593287 0.000023533 2 1 -0.000024562 -0.000042790 0.000037084 3 6 -0.000572716 -0.000220584 -0.000551911 4 1 -0.000151096 -0.000047615 -0.000062374 5 1 0.000012743 -0.000076245 -0.000123158 6 6 -0.000045903 0.002518069 0.000533449 7 1 0.000011610 0.000319461 0.000013920 8 1 0.000013100 0.000252570 0.000129458 9 6 0.000208562 -0.000593287 0.000023533 10 1 0.000024562 0.000042790 0.000037084 11 6 0.000572716 0.000220584 -0.000551911 12 1 0.000151096 0.000047615 -0.000062374 13 1 -0.000012743 0.000076245 -0.000123158 14 6 0.000045903 -0.002518069 0.000533449 15 1 -0.000011610 -0.000319461 0.000013920 16 1 -0.000013100 -0.000252570 0.000129458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518069 RMS 0.000575243 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 = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021396997 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16993 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264761 1.522578 -0.000442 2 1 0 1.247968 1.935835 0.147197 3 6 0 -0.288922 0.724758 1.153198 4 1 0 -0.030317 1.204983 2.091463 5 1 0 -1.370376 0.675131 1.094324 6 6 0 -0.345138 1.685705 -1.155055 7 1 0 -1.319354 1.275142 -1.342722 8 1 0 0.105782 2.230479 -1.962891 9 6 0 -0.264761 -1.522578 -0.000442 10 1 0 -1.247968 -1.935835 0.147197 11 6 0 0.288922 -0.724758 1.153198 12 1 0 0.030317 -1.204983 2.091463 13 1 0 1.370376 -0.675131 1.094324 14 6 0 0.345138 -1.685705 -1.155055 15 1 0 1.319354 -1.275142 -1.342722 16 1 0 -0.105782 -2.230479 -1.962891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200176 0.000000 4 H 2.136353 2.438919 1.085281 0.000000 5 H 2.142510 3.056493 1.084191 1.752366 0.000000 6 C 1.315948 2.072779 2.500922 3.296981 2.670595 7 H 2.091020 3.040973 2.755782 3.668810 2.510341 8 H 2.092272 2.417411 3.483245 4.184250 3.734261 9 C 3.090853 3.777667 2.526260 3.445377 2.692736 10 H 3.777667 4.606465 3.001760 3.889419 2.780140 11 C 2.526260 3.001760 1.560449 2.169368 2.171733 12 H 3.445377 3.889419 2.169368 2.410730 2.547755 13 H 2.692736 2.780140 2.171733 2.547755 3.055311 14 C 3.410671 3.953038 3.397116 4.363132 3.684595 15 H 3.277365 3.540526 3.579912 4.445927 4.120365 16 H 4.251346 4.862435 4.298485 5.314685 4.403218 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824360 0.000000 9 C 3.410671 3.277365 4.251346 0.000000 10 H 3.953038 3.540526 4.862435 1.076696 0.000000 11 C 3.397116 3.579912 4.298485 1.507968 2.200176 12 H 4.363132 4.445927 5.314685 2.136353 2.438919 13 H 3.684595 4.120365 4.403218 2.142510 3.056493 14 C 3.441350 3.401819 4.005794 1.315948 2.072779 15 H 3.401819 3.669705 3.761216 2.091020 3.040973 16 H 4.005794 3.761216 4.465972 2.092272 2.417411 11 12 13 14 15 11 C 0.000000 12 H 1.085281 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500922 3.296981 2.670595 0.000000 15 H 2.755782 3.668810 2.510341 1.073721 0.000000 16 H 3.483245 4.184250 3.734261 1.073642 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9058360 2.8368262 2.0349007 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9897001912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505936 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-04 7.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-08 3.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-10 2.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180247 0.000491272 -0.000043435 2 1 -0.000026779 -0.000043903 0.000017107 3 6 -0.000442972 -0.000169692 -0.000471146 4 1 -0.000117959 -0.000041538 -0.000057172 5 1 0.000016742 -0.000057094 -0.000099316 6 6 -0.000075757 0.002125506 0.000513617 7 1 0.000014686 0.000278444 0.000026940 8 1 0.000005457 0.000209441 0.000113403 9 6 0.000180247 -0.000491273 -0.000043435 10 1 0.000026779 0.000043903 0.000017107 11 6 0.000442972 0.000169693 -0.000471146 12 1 0.000117959 0.000041538 -0.000057172 13 1 -0.000016742 0.000057094 -0.000099316 14 6 0.000075757 -0.002125506 0.000513617 15 1 -0.000014686 -0.000278444 0.000026940 16 1 -0.000005457 -0.000209441 0.000113403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125506 RMS 0.000486506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025010987 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48423 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263587 1.528143 0.000721 2 1 0 1.250828 1.930638 0.151599 3 6 0 -0.293860 0.722529 1.147035 4 1 0 -0.045465 1.202057 2.088488 5 1 0 -1.374526 0.666380 1.079869 6 6 0 -0.347291 1.712770 -1.150070 7 1 0 -1.325852 1.314012 -1.341153 8 1 0 0.107055 2.264422 -1.951255 9 6 0 -0.263587 -1.528143 0.000721 10 1 0 -1.250828 -1.930638 0.151599 11 6 0 0.293860 -0.722529 1.147035 12 1 0 0.045465 -1.202057 2.088488 13 1 0 1.374526 -0.666380 1.079869 14 6 0 0.347291 -1.712770 -1.150070 15 1 0 1.325852 -1.314012 -1.341153 16 1 0 -0.107055 -2.264422 -1.951255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199201 0.000000 4 H 2.135560 2.441874 1.085348 0.000000 5 H 2.142571 3.058189 1.084207 1.752332 0.000000 6 C 1.315894 2.072629 2.502024 3.292443 2.668852 7 H 2.091123 3.041023 2.757888 3.662563 2.506620 8 H 2.092085 2.416945 3.483902 4.179882 3.733167 9 C 3.101419 3.778807 2.525961 3.443885 2.686016 10 H 3.778807 4.600840 2.990982 3.875334 2.760704 11 C 2.525961 2.990982 1.560002 2.169217 2.171887 12 H 3.443885 3.875334 2.169217 2.405832 2.554358 13 H 2.686016 2.760704 2.171887 2.554358 3.055084 14 C 3.440181 3.973052 3.408584 4.374783 3.687497 15 H 3.317662 3.572351 3.600285 4.469178 4.132233 16 H 4.281488 4.885117 4.307688 5.323513 4.402703 6 7 8 9 10 6 C 0.000000 7 H 1.073827 0.000000 8 H 1.073615 1.824480 0.000000 9 C 3.440181 3.317662 4.281488 0.000000 10 H 3.973052 3.572351 4.885117 1.076760 0.000000 11 C 3.408584 3.600285 4.307688 1.507912 2.199201 12 H 4.374783 4.469178 5.323513 2.135560 2.441874 13 H 3.687497 4.132233 4.402703 2.142571 3.058189 14 C 3.495250 3.463717 4.064194 1.315894 2.072629 15 H 3.463717 3.733370 3.829214 2.091123 3.041023 16 H 4.064194 3.829214 4.533903 2.092085 2.416945 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084207 1.752332 0.000000 14 C 2.502024 3.292443 2.668852 0.000000 15 H 2.757888 3.662563 2.506620 1.073827 0.000000 16 H 3.483902 4.179882 3.733167 1.073615 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9390494 2.7877777 2.0168481 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6399169944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000007 Rot= 1.000000 0.000000 0.000000 0.000098 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689824178 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-04 7.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152330 0.000399023 -0.000109573 2 1 -0.000029826 -0.000045309 -0.000002367 3 6 -0.000322875 -0.000122620 -0.000395307 4 1 -0.000086780 -0.000033970 -0.000049681 5 1 0.000017063 -0.000039983 -0.000076983 6 6 -0.000105893 0.001772449 0.000496887 7 1 0.000018599 0.000241715 0.000039875 8 1 -0.000001342 0.000171866 0.000097149 9 6 0.000152330 -0.000399023 -0.000109573 10 1 0.000029826 0.000045309 -0.000002367 11 6 0.000322876 0.000122620 -0.000395307 12 1 0.000086780 0.000033970 -0.000049681 13 1 -0.000017064 0.000039983 -0.000076983 14 6 0.000105893 -0.001772449 0.000496887 15 1 -0.000018599 -0.000241715 0.000039875 16 1 0.000001342 -0.000171866 0.000097149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772449 RMS 0.000407785 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 = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029730832 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79850 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262677 1.533302 0.001253 2 1 0 1.254457 1.923998 0.153829 3 6 0 -0.297981 0.720616 1.140918 4 1 0 -0.058359 1.199277 2.085160 5 1 0 -1.377901 0.659122 1.066573 6 6 0 -0.350404 1.739953 -1.144556 7 1 0 -1.333873 1.354089 -1.337476 8 1 0 0.106851 2.297872 -1.939687 9 6 0 -0.262677 -1.533302 0.001253 10 1 0 -1.254457 -1.923998 0.153829 11 6 0 0.297981 -0.720616 1.140918 12 1 0 0.058359 -1.199277 2.085160 13 1 0 1.377901 -0.659122 1.066573 14 6 0 0.350404 -1.739953 -1.144556 15 1 0 1.333873 -1.354089 -1.337476 16 1 0 -0.106851 -2.297872 -1.939687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198304 0.000000 4 H 2.134785 2.445148 1.085416 0.000000 5 H 2.142568 3.059792 1.084222 1.752278 0.000000 6 C 1.315846 2.072500 2.503036 3.287657 2.667028 7 H 2.091240 3.041093 2.759856 3.655864 2.502873 8 H 2.091912 2.416524 3.484502 4.175356 3.731969 9 C 3.111278 3.778611 2.525911 3.442586 2.680551 10 H 3.778611 4.593662 2.980466 3.862064 2.742417 11 C 2.525911 2.980466 1.559589 2.168999 2.172046 12 H 3.442586 3.862064 2.168999 2.401392 2.560080 13 H 2.680551 2.742417 2.172046 2.560080 3.054868 14 C 3.469117 3.990947 3.420262 4.386026 3.692112 15 H 3.358077 3.602243 3.620744 4.491373 4.145624 16 H 4.310648 4.905115 4.317167 5.332147 4.404200 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073587 1.824574 0.000000 9 C 3.469117 3.358077 4.310648 0.000000 10 H 3.990947 3.602243 4.905115 1.076825 0.000000 11 C 3.420262 3.620744 4.317167 1.507858 2.198304 12 H 4.386026 4.491373 5.332147 2.134785 2.445148 13 H 3.692112 4.145624 4.404200 2.142568 3.059792 14 C 3.549771 3.528045 4.122570 1.315846 2.072500 15 H 3.528045 3.801460 3.899367 2.091240 3.041093 16 H 4.122570 3.899367 4.600710 2.091912 2.416524 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503036 3.287657 2.667028 0.000000 15 H 2.759856 3.655864 2.502873 1.073928 0.000000 16 H 3.484502 4.175356 3.731969 1.073587 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9737774 2.7396328 1.9990436 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2966897355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000035 Rot= 1.000000 0.000000 0.000000 0.000118 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088642 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-08 3.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127192 0.000315675 -0.000174891 2 1 -0.000035813 -0.000048045 -0.000021594 3 6 -0.000217416 -0.000081632 -0.000325071 4 1 -0.000058815 -0.000025377 -0.000040390 5 1 0.000014320 -0.000025613 -0.000056766 6 6 -0.000132588 0.001457437 0.000484973 7 1 0.000025752 0.000210242 0.000053148 8 1 -0.000006493 0.000139720 0.000080591 9 6 0.000127192 -0.000315675 -0.000174891 10 1 0.000035813 0.000048045 -0.000021594 11 6 0.000217416 0.000081632 -0.000325071 12 1 0.000058815 0.000025377 -0.000040390 13 1 -0.000014320 0.000025613 -0.000056766 14 6 0.000132588 -0.001457437 0.000484973 15 1 -0.000025752 -0.000210242 0.000053148 16 1 0.000006493 -0.000139720 0.000080590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457437 RMS 0.000339764 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 = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036948150 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11271 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262124 1.537827 0.000964 2 1 0 1.259109 1.915359 0.153240 3 6 0 -0.301093 0.719104 1.134966 4 1 0 -0.068388 1.196820 2.081495 5 1 0 -1.380393 0.653708 1.054889 6 6 0 -0.354711 1.767135 -1.138456 7 1 0 -1.343822 1.395559 -1.331159 8 1 0 0.104821 2.330481 -1.928391 9 6 0 -0.262124 -1.537827 0.000964 10 1 0 -1.259109 -1.915359 0.153240 11 6 0 0.301093 -0.719104 1.134966 12 1 0 0.068388 -1.196820 2.081495 13 1 0 1.380393 -0.653708 1.054889 14 6 0 0.354711 -1.767135 -1.138456 15 1 0 1.343822 -1.395559 -1.331159 16 1 0 -0.104821 -2.330481 -1.928391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.507806 2.197508 0.000000 4 H 2.134042 2.448819 1.085487 0.000000 5 H 2.142495 3.061324 1.084241 1.752212 0.000000 6 C 1.315806 2.072405 2.503935 3.282579 2.665053 7 H 2.091376 3.041197 2.761638 3.648621 2.498981 8 H 2.091759 2.416173 3.485033 4.170656 3.730602 9 C 3.120014 3.776484 2.526107 3.441575 2.676585 10 H 3.776484 4.584302 2.970181 3.849889 2.725396 11 C 2.526107 2.970181 1.559189 2.168687 2.172192 12 H 3.441575 3.849889 2.168687 2.397545 2.564632 13 H 2.676585 2.725396 2.172192 2.564632 3.054713 14 C 3.497088 4.005893 3.432187 4.396832 3.698895 15 H 3.398437 3.629435 3.641334 4.512314 4.161017 16 H 4.338302 4.921448 4.326967 5.340634 4.408222 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824645 0.000000 9 C 3.497088 3.398437 4.338302 0.000000 10 H 4.005892 3.629435 4.921448 1.076892 0.000000 11 C 3.432187 3.641334 4.326967 1.507806 2.197508 12 H 4.396832 4.512314 5.340634 2.134042 2.448819 13 H 3.698895 4.161017 4.408222 2.142495 3.061324 14 C 3.604766 3.595105 4.180538 1.315806 2.072405 15 H 3.595105 3.874760 3.971799 2.091376 3.041197 16 H 4.180538 3.971799 4.665674 2.091759 2.416173 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084241 1.752212 0.000000 14 C 2.503935 3.282579 2.665053 0.000000 15 H 2.761638 3.648621 2.498981 1.074031 0.000000 16 H 3.485033 4.170656 3.730602 1.073557 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0097576 2.6927220 1.9816549 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9626778619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000068 Rot= 1.000000 0.000000 0.000000 0.000144 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307229 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 7.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 5.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-08 3.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.22D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106687 0.000243317 -0.000238992 2 1 -0.000047709 -0.000052703 -0.000040804 3 6 -0.000129482 -0.000048147 -0.000261344 4 1 -0.000034940 -0.000016567 -0.000030169 5 1 0.000009713 -0.000014252 -0.000039129 6 6 -0.000153181 0.001180614 0.000479304 7 1 0.000039346 0.000184883 0.000067218 8 1 -0.000009803 0.000113046 0.000063916 9 6 0.000106687 -0.000243317 -0.000238992 10 1 0.000047709 0.000052703 -0.000040804 11 6 0.000129482 0.000048147 -0.000261344 12 1 0.000034940 0.000016567 -0.000030169 13 1 -0.000009713 0.000014252 -0.000039129 14 6 0.000153181 -0.001180614 0.000479304 15 1 -0.000039346 -0.000184883 0.000067218 16 1 0.000009803 -0.000113046 0.000063916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180614 RMS 0.000283600 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 = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049307804 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42684 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261995 1.541449 -0.000334 2 1 0 1.264973 1.904132 0.149176 3 6 0 -0.303022 0.718072 1.129329 4 1 0 -0.074966 1.194884 2.077533 5 1 0 -1.381912 0.650447 1.045310 6 6 0 -0.360389 1.794079 -1.131741 7 1 0 -1.355998 1.438473 -1.321695 8 1 0 0.100700 2.361744 -1.917625 9 6 0 -0.261995 -1.541449 -0.000334 10 1 0 -1.264973 -1.904132 0.149176 11 6 0 0.303022 -0.718072 1.129329 12 1 0 0.074966 -1.194884 2.077533 13 1 0 1.381912 -0.650447 1.045310 14 6 0 0.360389 -1.794079 -1.131741 15 1 0 1.355998 -1.438473 -1.321695 16 1 0 -0.100700 -2.361744 -1.917625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196827 0.000000 4 H 2.133350 2.452964 1.085565 0.000000 5 H 2.142355 3.062806 1.084267 1.752143 0.000000 6 C 1.315775 2.072356 2.504700 3.277186 2.662885 7 H 2.091530 3.041346 2.763196 3.640760 2.494869 8 H 2.091628 2.415907 3.485482 4.165779 3.729030 9 C 3.127110 3.771738 2.526510 3.440934 2.674321 10 H 3.771738 4.572035 2.960068 3.839086 2.709724 11 C 2.526510 2.960068 1.558781 2.168263 2.172304 12 H 3.440934 3.839086 2.168263 2.394466 2.567727 13 H 2.674321 2.709724 2.172304 2.567727 3.054676 14 C 3.523565 4.016938 3.444337 4.407139 3.708217 15 H 3.438426 3.653048 3.662042 4.531774 4.178810 16 H 4.363768 4.932994 4.337065 5.348977 4.415177 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.073527 1.824701 0.000000 9 C 3.523565 3.438426 4.363768 0.000000 10 H 4.016938 3.653048 4.932994 1.076967 0.000000 11 C 3.444337 3.662042 4.337065 1.507758 2.196827 12 H 4.407139 4.531774 5.348977 2.133350 2.452964 13 H 3.708217 4.178810 4.415177 2.142355 3.062806 14 C 3.659836 3.664896 4.237443 1.315775 2.072356 15 H 3.664896 3.953701 4.046302 2.091530 3.041346 16 H 4.237443 4.046302 4.727780 2.091628 2.415907 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504700 3.277186 2.662885 0.000000 15 H 2.763196 3.640760 2.494869 1.074140 0.000000 16 H 3.485482 4.165779 3.729030 1.073527 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0465464 2.6475811 1.9649328 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6424561725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000107 Rot= 1.000000 0.000000 0.000000 0.000175 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488280 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-08 3.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091608 0.000185414 -0.000300180 2 1 -0.000068609 -0.000059431 -0.000059872 3 6 -0.000060178 -0.000022602 -0.000205010 4 1 -0.000015773 -0.000008712 -0.000020469 5 1 0.000005172 -0.000005712 -0.000024452 6 6 -0.000166476 0.000943108 0.000479960 7 1 0.000062587 0.000166147 0.000082209 8 1 -0.000011842 0.000091691 0.000047814 9 6 0.000091608 -0.000185414 -0.000300181 10 1 0.000068609 0.000059431 -0.000059872 11 6 0.000060178 0.000022602 -0.000205010 12 1 0.000015773 0.000008712 -0.000020469 13 1 -0.000005172 0.000005712 -0.000024452 14 6 0.000166476 -0.000943108 0.000479960 15 1 -0.000062587 -0.000166147 0.000082209 16 1 0.000011842 -0.000091691 0.000047814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943108 RMS 0.000240564 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 = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070588528 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74089 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262306 1.543926 -0.002780 2 1 0 1.272060 1.889917 0.141162 3 6 0 -0.303666 0.717564 1.124163 4 1 0 -0.077682 1.193633 2.073337 5 1 0 -1.382418 0.649518 1.038257 6 6 0 -0.367480 1.820453 -1.124435 7 1 0 -1.370436 1.482631 -1.308769 8 1 0 0.094391 2.391105 -1.907653 9 6 0 -0.262306 -1.543926 -0.002780 10 1 0 -1.272060 -1.889917 0.141162 11 6 0 0.303666 -0.717564 1.124163 12 1 0 0.077682 -1.193633 2.073337 13 1 0 1.382418 -0.649518 1.038257 14 6 0 0.367480 -1.820453 -1.124435 15 1 0 1.370436 -1.482631 -1.308769 16 1 0 -0.094391 -2.391105 -1.907653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507713 2.196273 0.000000 4 H 2.132735 2.457624 1.085653 0.000000 5 H 2.142158 3.064249 1.084304 1.752082 0.000000 6 C 1.315753 2.072354 2.505320 3.271487 2.660530 7 H 2.091701 3.041540 2.764504 3.632269 2.490532 8 H 2.091519 2.415728 3.485843 4.160749 3.727261 9 C 3.132099 3.763811 2.527063 3.440723 2.673874 10 H 3.763811 4.556281 2.950091 3.829898 2.695493 11 C 2.527063 2.950091 1.558347 2.167725 2.172365 12 H 3.440723 3.829898 2.167725 2.392317 2.569141 13 H 2.673874 2.695493 2.172365 2.569141 3.054801 14 C 3.547987 4.023288 3.456611 4.416857 3.720232 15 H 3.477586 3.672337 3.682748 4.549514 4.199142 16 H 4.386370 4.938824 4.347359 5.357137 4.425244 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.073499 1.824748 0.000000 9 C 3.547987 3.477586 4.386370 0.000000 10 H 4.023288 3.672337 4.938824 1.077048 0.000000 11 C 3.456611 3.682748 4.347359 1.507713 2.196273 12 H 4.416857 4.549514 5.357137 2.132735 2.457624 13 H 3.720232 4.199142 4.425244 2.142158 3.064249 14 C 3.714345 3.736936 4.292462 1.315753 2.072354 15 H 3.736936 4.037965 4.122231 2.091701 3.041540 16 H 4.292462 4.122231 4.785935 2.091519 2.415728 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505320 3.271487 2.660530 0.000000 15 H 2.764504 3.632269 2.490532 1.074255 0.000000 16 H 3.485843 4.160749 3.727261 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0835865 2.6048436 1.9491536 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3415084918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000148 Rot= 1.000000 0.000000 0.000000 0.000207 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640141 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-03 7.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-08 3.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.25D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081519 0.000144268 -0.000354523 2 1 -0.000099714 -0.000067763 -0.000077886 3 6 -0.000009205 -0.000004386 -0.000156646 4 1 -0.000001694 -0.000003190 -0.000013271 5 1 0.000003072 0.000000569 -0.000013006 6 6 -0.000172832 0.000746129 0.000484457 7 1 0.000096505 0.000153692 0.000097358 8 1 -0.000013721 0.000074916 0.000033517 9 6 0.000081519 -0.000144268 -0.000354523 10 1 0.000099714 0.000067763 -0.000077886 11 6 0.000009205 0.000004386 -0.000156646 12 1 0.000001694 0.000003190 -0.000013271 13 1 -0.000003072 -0.000000568 -0.000013006 14 6 0.000172832 -0.000746129 0.000484457 15 1 -0.000096505 -0.000153692 0.000097358 16 1 0.000013721 -0.000074916 0.000033517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746129 RMS 0.000211086 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 = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103562408 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05489 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262997 1.545144 -0.006396 2 1 0 1.280135 1.872680 0.129116 3 6 0 -0.303047 0.717570 1.119572 4 1 0 -0.076502 1.193142 2.068976 5 1 0 -1.381952 0.650865 1.033906 6 6 0 -0.375833 1.845928 -1.116615 7 1 0 -1.386794 1.527602 -1.292406 8 1 0 0.086039 2.418155 -1.898648 9 6 0 -0.262997 -1.545144 -0.006396 10 1 0 -1.280135 -1.872680 0.129116 11 6 0 0.303047 -0.717570 1.119572 12 1 0 0.076502 -1.193142 2.068976 13 1 0 1.381952 -0.650865 1.033906 14 6 0 0.375833 -1.845928 -1.116615 15 1 0 1.386794 -1.527602 -1.292406 16 1 0 -0.086039 -2.418155 -1.898648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195847 0.000000 4 H 2.132213 2.462781 1.085752 0.000000 5 H 2.141919 3.065645 1.084354 1.752036 0.000000 6 C 1.315737 2.072388 2.505798 3.265535 2.658043 7 H 2.091875 3.041762 2.765556 3.623206 2.486045 8 H 2.091431 2.415623 3.486120 4.155613 3.725344 9 C 3.134732 3.752484 2.527703 3.440953 2.675209 10 H 3.752484 4.536816 2.940255 3.822440 2.682777 11 C 2.527703 2.940255 1.557876 2.167083 2.172366 12 H 3.440953 3.822440 2.167083 2.391185 2.568817 13 H 2.675209 2.682777 2.172366 2.568817 3.055105 14 C 3.569970 4.024631 3.468853 4.425895 3.734773 15 H 3.515467 3.687006 3.703242 4.565367 4.221777 16 H 4.405699 4.938575 4.357697 5.365035 4.438260 6 7 8 9 10 6 C 0.000000 7 H 1.074373 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.569970 3.515467 4.405699 0.000000 10 H 4.024631 3.687006 4.938575 1.077132 0.000000 11 C 3.468853 3.703242 4.357697 1.507676 2.195847 12 H 4.425895 4.565367 5.365035 2.132213 2.462781 13 H 3.734773 4.221777 4.438260 2.141919 3.065645 14 C 3.767600 3.810310 4.344878 1.315737 2.072388 15 H 3.810310 4.126386 4.198630 2.091875 3.041762 16 H 4.344878 4.198630 4.839371 2.091431 2.415623 11 12 13 14 15 11 C 0.000000 12 H 1.085752 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505798 3.265535 2.658043 0.000000 15 H 2.765556 3.623206 2.486045 1.074373 0.000000 16 H 3.486120 4.155613 3.725344 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1204080 2.5650109 1.9345168 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0643454478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000188 Rot= 1.000000 0.000000 0.000000 0.000237 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770418 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 7.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075245 0.000119038 -0.000397049 2 1 -0.000138319 -0.000076312 -0.000093133 3 6 0.000025169 0.000007924 -0.000116502 4 1 0.000007384 -0.000000894 -0.000010145 5 1 0.000005027 0.000005264 -0.000004798 6 6 -0.000173594 0.000589502 0.000488415 7 1 0.000137972 0.000145869 0.000110856 8 1 -0.000016421 0.000061594 0.000022356 9 6 0.000075246 -0.000119038 -0.000397049 10 1 0.000138319 0.000076312 -0.000093133 11 6 -0.000025169 -0.000007924 -0.000116502 12 1 -0.000007384 0.000000894 -0.000010145 13 1 -0.000005027 -0.000005264 -0.000004798 14 6 0.000173594 -0.000589502 0.000488416 15 1 -0.000137972 -0.000145869 0.000110856 16 1 0.000016421 -0.000061594 0.000022356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589502 RMS 0.000193539 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146713796 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36892 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263935 1.545159 -0.011077 2 1 0 1.288759 1.852767 0.113395 3 6 0 -0.301328 0.718020 1.115565 4 1 0 -0.071838 1.193360 2.064501 5 1 0 -1.380639 0.654181 1.032100 6 6 0 -0.385145 1.870328 -1.108385 7 1 0 -1.404441 1.572904 -1.272973 8 1 0 0.076013 2.442819 -1.890619 9 6 0 -0.263935 -1.545159 -0.011077 10 1 0 -1.288759 -1.852767 0.113395 11 6 0 0.301328 -0.718020 1.115565 12 1 0 0.071838 -1.193360 2.064501 13 1 0 1.380639 -0.654181 1.032100 14 6 0 0.385145 -1.870328 -1.108385 15 1 0 1.404441 -1.572904 -1.272973 16 1 0 -0.076013 -2.442819 -1.890619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.507648 2.195534 0.000000 4 H 2.131790 2.468371 1.085861 0.000000 5 H 2.141654 3.066971 1.084414 1.752007 0.000000 6 C 1.315723 2.072440 2.506151 3.259395 2.655503 7 H 2.092040 3.041984 2.766370 3.613672 2.481528 8 H 2.091360 2.415571 3.486324 4.150419 3.723351 9 C 3.135077 3.737947 2.528378 3.441571 2.678122 10 H 3.737948 4.513821 2.930582 3.816623 2.671563 11 C 2.528378 2.930582 1.557371 2.166358 2.172306 12 H 3.441571 3.816623 2.166358 2.391042 2.566895 13 H 2.678122 2.671563 2.172306 2.566895 3.055563 14 C 3.589475 4.021282 3.480911 4.434211 3.751375 15 H 3.551824 3.697381 3.723318 4.579340 4.246168 16 H 4.421788 4.932619 4.367930 5.372597 4.453734 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.589475 3.551824 4.421788 0.000000 10 H 4.021282 3.697381 4.932619 1.077209 0.000000 11 C 3.480911 3.723318 4.367930 1.507648 2.195534 12 H 4.434211 4.579340 5.372597 2.131790 2.468371 13 H 3.751375 4.246168 4.453734 2.141654 3.066971 14 C 3.819144 3.884013 4.394393 1.315723 2.072440 15 H 3.884013 4.217337 4.274605 2.092040 3.041984 16 H 4.394393 4.274605 4.888003 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506151 3.259395 2.655503 0.000000 15 H 2.766370 3.613672 2.481528 1.074484 0.000000 16 H 3.486324 4.150419 3.723351 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1568603 2.5282246 1.9210534 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8126469619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000223 Rot= 1.000000 0.000000 0.000000 0.000262 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885241 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-03 7.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-08 3.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071792 0.000106079 -0.000424921 2 1 -0.000178494 -0.000083151 -0.000103983 3 6 0.000046050 0.000015952 -0.000084620 4 1 0.000012240 -0.000001527 -0.000011053 5 1 0.000010626 0.000008828 0.000000545 6 6 -0.000170101 0.000470108 0.000488367 7 1 0.000180619 0.000140146 0.000120748 8 1 -0.000020062 0.000050815 0.000014916 9 6 0.000071792 -0.000106079 -0.000424921 10 1 0.000178494 0.000083151 -0.000103983 11 6 -0.000046050 -0.000015952 -0.000084620 12 1 -0.000012240 0.000001527 -0.000011053 13 1 -0.000010626 -0.000008828 0.000000545 14 6 0.000170101 -0.000470108 0.000488367 15 1 -0.000180619 -0.000140146 0.000120748 16 1 0.000020062 -0.000050815 0.000014916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488367 RMS 0.000184283 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193886873 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68304 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264959 1.544158 -0.016640 2 1 0 1.297438 1.830736 0.094625 3 6 0 -0.298757 0.718805 1.112059 4 1 0 -0.064385 1.194148 2.059930 5 1 0 -1.378653 0.659011 1.032416 6 6 0 -0.395059 1.893678 -1.099832 7 1 0 -1.422668 1.618197 -1.251014 8 1 0 0.064765 2.465355 -1.883420 9 6 0 -0.264959 -1.544158 -0.016640 10 1 0 -1.297438 -1.830736 0.094625 11 6 0 0.298757 -0.718805 1.112059 12 1 0 0.064385 -1.194148 2.059930 13 1 0 1.378653 -0.659011 1.032416 14 6 0 0.395059 -1.893678 -1.099832 15 1 0 1.422668 -1.618197 -1.251014 16 1 0 -0.064765 -2.465355 -1.883420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195314 0.000000 4 H 2.131459 2.474314 1.085975 0.000000 5 H 2.141371 3.068201 1.084479 1.751987 0.000000 6 C 1.315710 2.072495 2.506404 3.253119 2.652987 7 H 2.092187 3.042186 2.766984 3.603763 2.477101 8 H 2.091303 2.415551 3.486472 4.145198 3.721349 9 C 3.133451 3.720669 2.529052 3.442484 2.682310 10 H 3.720669 4.487734 2.921078 3.812187 2.661745 11 C 2.529052 2.921078 1.556837 2.165576 2.172193 12 H 3.442484 3.812187 2.165576 2.391765 2.563658 13 H 2.682310 2.661745 2.172193 2.563658 3.056128 14 C 3.606792 4.014009 3.492693 4.441830 3.769450 15 H 3.586706 3.704263 3.742859 4.591619 4.271666 16 H 4.435063 4.921855 4.377959 5.379775 4.471025 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.606792 3.586706 4.435063 0.000000 10 H 4.014009 3.704263 4.921855 1.077274 0.000000 11 C 3.492693 3.742859 4.377959 1.507629 2.195314 12 H 4.441830 4.591619 5.379775 2.131459 2.474314 13 H 3.769450 4.271666 4.471025 2.141371 3.068201 14 C 3.868895 3.957303 4.441201 1.315710 2.072495 15 H 3.957303 4.309313 4.349624 2.092187 3.042186 16 H 4.441201 4.349624 4.932411 2.091303 2.415551 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506404 3.253119 2.652987 0.000000 15 H 2.766984 3.603763 2.477101 1.074582 0.000000 16 H 3.486472 4.145198 3.721349 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1931737 2.4942363 1.9086248 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5848872685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000250 Rot= 1.000000 0.000000 0.000000 0.000279 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988971 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 8.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 4.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-08 3.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070704 0.000101124 -0.000439340 2 1 -0.000214726 -0.000086855 -0.000109923 3 6 0.000057205 0.000020986 -0.000060607 4 1 0.000014121 -0.000003853 -0.000014455 5 1 0.000017864 0.000011423 0.000003685 6 6 -0.000163235 0.000381620 0.000483793 7 1 0.000218728 0.000134349 0.000126139 8 1 -0.000023985 0.000042160 0.000010708 9 6 0.000070704 -0.000101124 -0.000439341 10 1 0.000214726 0.000086855 -0.000109923 11 6 -0.000057205 -0.000020986 -0.000060607 12 1 -0.000014121 0.000003853 -0.000014455 13 1 -0.000017864 -0.000011423 0.000003685 14 6 0.000163235 -0.000381620 0.000483793 15 1 -0.000218728 -0.000134349 0.000126139 16 1 0.000023985 -0.000042160 0.000010708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483793 RMS 0.000179450 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 = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238455269 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99725 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265921 1.542378 -0.022892 2 1 0 1.305745 1.807153 0.073470 3 6 0 -0.295588 0.719816 1.108930 4 1 0 -0.054887 1.195340 2.055254 5 1 0 -1.376170 0.664894 1.034351 6 6 0 -0.405267 1.916142 -1.091009 7 1 0 -1.440870 1.663319 -1.227061 8 1 0 0.052712 2.486201 -1.876833 9 6 0 -0.265921 -1.542378 -0.022892 10 1 0 -1.305745 -1.807153 0.073470 11 6 0 0.295588 -0.719816 1.108930 12 1 0 0.054887 -1.195340 2.055254 13 1 0 1.376170 -0.664894 1.034351 14 6 0 0.405267 -1.916142 -1.091009 15 1 0 1.440870 -1.663319 -1.227061 16 1 0 -0.052712 -2.486201 -1.876833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 H 2.131207 2.480545 1.086088 0.000000 5 H 2.141075 3.069319 1.084544 1.751971 0.000000 6 C 1.315700 2.072548 2.506583 3.246735 2.650553 7 H 2.092316 3.042362 2.767441 3.593542 2.472858 8 H 2.091258 2.415550 3.486576 4.139952 3.719390 9 C 3.130267 3.701186 2.529707 3.443591 2.687464 10 H 3.701186 4.459046 2.911729 3.808815 2.653162 11 C 2.529707 2.911729 1.556286 2.164759 2.172039 12 H 3.443591 3.808815 2.164759 2.393198 2.559421 13 H 2.687464 2.653162 2.172039 2.559421 3.056748 14 C 3.622382 4.003723 3.504170 4.448823 3.788459 15 H 3.620362 3.708614 3.761844 4.602479 4.297706 16 H 4.446130 4.907339 4.387746 5.386562 4.489536 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824863 0.000000 9 C 3.622382 3.620362 4.446130 0.000000 10 H 4.003723 3.708614 4.907339 1.077324 0.000000 11 C 3.504170 3.761844 4.387746 1.507621 2.195164 12 H 4.448823 4.602479 5.386562 2.131207 2.480545 13 H 3.788459 4.297706 4.489536 2.141075 3.069319 14 C 3.917062 4.029799 4.485805 1.315700 2.072548 15 H 4.029799 4.401244 4.423540 2.092316 3.042362 16 H 4.485805 4.423540 4.973520 2.091258 2.415550 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506583 3.246735 2.650553 0.000000 15 H 2.767441 3.593542 2.472858 1.074664 0.000000 16 H 3.486576 4.139952 3.719390 1.073421 1.824863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2298224 2.4625767 1.8970013 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3775402205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000271 Rot= 1.000000 0.000000 0.000000 0.000289 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084411 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-03 8.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 4.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.33D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071730 0.000100965 -0.000444018 2 1 -0.000244474 -0.000087090 -0.000111567 3 6 0.000062032 0.000023903 -0.000043374 4 1 0.000014218 -0.000006624 -0.000018601 5 1 0.000024796 0.000013117 0.000005316 6 6 -0.000153596 0.000316067 0.000476169 7 1 0.000249804 0.000127373 0.000127383 8 1 -0.000027457 0.000035411 0.000008693 9 6 0.000071730 -0.000100965 -0.000444018 10 1 0.000244474 0.000087090 -0.000111567 11 6 -0.000062032 -0.000023903 -0.000043374 12 1 -0.000014218 0.000006624 -0.000018601 13 1 -0.000024796 -0.000013117 0.000005315 14 6 0.000153596 -0.000316066 0.000476169 15 1 -0.000249804 -0.000127373 0.000127383 16 1 0.000027457 -0.000035411 0.000008693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476169 RMS 0.000176442 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 = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277107630 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31152 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266705 1.540032 -0.029672 2 1 0 1.313362 1.782490 0.050484 3 6 0 -0.292030 0.720964 1.106053 4 1 0 -0.043974 1.196792 2.050449 5 1 0 -1.373332 0.671454 1.037453 6 6 0 -0.415541 1.937931 -1.081942 7 1 0 -1.458606 1.708235 -1.201542 8 1 0 0.040169 2.505813 -1.870637 9 6 0 -0.266705 -1.540032 -0.029672 10 1 0 -1.313362 -1.782490 0.050484 11 6 0 0.292030 -0.720964 1.106053 12 1 0 0.043974 -1.196792 2.050449 13 1 0 1.373332 -0.671454 1.037453 14 6 0 0.415541 -1.937931 -1.081942 15 1 0 1.458606 -1.708235 -1.201542 16 1 0 -0.040169 -2.505813 -1.870637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.131018 2.487019 1.086199 0.000000 5 H 2.140772 3.070315 1.084606 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 3.240250 2.648238 7 H 2.092432 3.042514 2.767778 3.583044 2.468863 8 H 2.091220 2.415558 3.486649 4.134674 3.717505 9 C 3.125912 3.679972 2.530339 3.444810 2.693334 10 H 3.679972 4.428178 2.902521 3.806222 2.645665 11 C 2.530339 2.902521 1.555726 2.163925 2.171857 12 H 3.444810 3.806222 2.163925 2.395200 2.554459 13 H 2.693334 2.645665 2.171857 2.554459 3.057378 14 C 3.636709 3.991241 3.515352 4.455279 3.807990 15 H 3.653101 3.711310 3.780308 4.612198 4.323874 16 H 4.455579 4.890020 4.397295 5.392978 4.508806 6 7 8 9 10 6 C 0.000000 7 H 1.074732 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.636709 3.653101 4.455579 0.000000 10 H 3.991241 3.711310 4.890020 1.077358 0.000000 11 C 3.515352 3.780308 4.397295 1.507623 2.195073 12 H 4.455279 4.612198 5.392978 2.131018 2.487019 13 H 3.807990 4.323874 4.508806 2.140772 3.070315 14 C 3.963963 4.101372 4.528775 1.315696 2.072597 15 H 4.101372 4.492481 4.496426 2.092432 3.042514 16 H 4.528775 4.496426 5.012270 2.091220 2.415558 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084606 1.751951 0.000000 14 C 2.506708 3.240250 2.648238 0.000000 15 H 2.767778 3.583044 2.468863 1.074732 0.000000 16 H 3.486649 4.134674 3.717505 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2673412 2.4327485 1.8859473 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1866271090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000286 Rot= 1.000000 0.000000 0.000000 0.000295 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173213 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 4.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-08 3.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-10 2.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.42D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074500 0.000103714 -0.000442588 2 1 -0.000267806 -0.000084298 -0.000109957 3 6 0.000062961 0.000025312 -0.000031348 4 1 0.000013349 -0.000009128 -0.000022413 5 1 0.000030441 0.000014024 0.000005980 6 6 -0.000141663 0.000265801 0.000467008 7 1 0.000274074 0.000118971 0.000125396 8 1 -0.000030102 0.000030258 0.000007922 9 6 0.000074500 -0.000103714 -0.000442588 10 1 0.000267806 0.000084298 -0.000109957 11 6 -0.000062961 -0.000025312 -0.000031348 12 1 -0.000013349 0.000009128 -0.000022413 13 1 -0.000030441 -0.000014024 0.000005980 14 6 0.000141663 -0.000265800 0.000467008 15 1 -0.000274074 -0.000118971 0.000125396 16 1 0.000030103 -0.000030258 0.000007922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467008 RMS 0.000173963 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 = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309909043 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62581 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267231 1.537294 -0.036860 2 1 0 1.320072 1.757101 0.026078 3 6 0 -0.288238 0.722186 1.103324 4 1 0 -0.032114 1.198398 2.045493 5 1 0 -1.370246 0.678415 1.041372 6 6 0 -0.425729 1.959231 -1.072639 7 1 0 -1.475581 1.752956 -1.174760 8 1 0 0.027351 2.524569 -1.864653 9 6 0 -0.267231 -1.537294 -0.036860 10 1 0 -1.320072 -1.757101 0.026078 11 6 0 0.288238 -0.722186 1.103324 12 1 0 0.032114 -1.198398 2.045493 13 1 0 1.370246 -0.678415 1.041372 14 6 0 0.425729 -1.959231 -1.072639 15 1 0 1.475581 -1.752956 -1.174760 16 1 0 -0.027351 -2.524569 -1.864653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130880 2.493710 1.086305 0.000000 5 H 2.140465 3.071188 1.084664 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233658 2.646063 7 H 2.092539 3.042647 2.768021 3.572277 2.465152 8 H 2.091191 2.415574 3.486699 4.129346 3.715716 9 C 3.120695 3.657394 2.530951 3.446083 2.699739 10 H 3.657394 4.395449 2.893442 3.804188 2.639143 11 C 2.530951 2.893442 1.555164 2.163089 2.171656 12 H 3.446083 3.804188 2.163089 2.397657 2.548980 13 H 2.699739 2.639143 2.171656 2.548980 3.057987 14 C 3.650157 3.977204 3.526268 4.461277 3.827760 15 H 3.685195 3.713044 3.798296 4.621002 4.349889 16 H 4.463892 4.870637 4.406628 5.399050 4.528515 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 3.650157 3.685195 4.463892 0.000000 10 H 3.977204 3.713044 4.870637 1.077381 0.000000 11 C 3.526268 3.798296 4.406628 1.507636 2.195032 12 H 4.461277 4.621002 5.399050 2.130880 2.493710 13 H 3.827760 4.349889 4.528515 2.140465 3.071188 14 C 4.009903 4.172018 4.570607 1.315699 2.072645 15 H 4.172018 4.582659 4.568428 2.092539 3.042647 16 H 4.570607 4.568428 5.049434 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084664 1.751925 0.000000 14 C 2.506791 3.233658 2.646063 0.000000 15 H 2.768021 3.572277 2.465152 1.074787 0.000000 16 H 3.486699 4.129346 3.715716 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3062118 2.4043345 1.8752667 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0086673398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000298 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256225 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 8.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 4.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 3.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.50D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078512 0.000108414 -0.000437378 2 1 -0.000285921 -0.000079141 -0.000105999 3 6 0.000061447 0.000025636 -0.000022933 4 1 0.000011954 -0.000011134 -0.000025494 5 1 0.000034630 0.000014297 0.000006034 6 6 -0.000127759 0.000224580 0.000456955 7 1 0.000292899 0.000109242 0.000121042 8 1 -0.000031865 0.000026287 0.000007773 9 6 0.000078512 -0.000108414 -0.000437378 10 1 0.000285920 0.000079141 -0.000105999 11 6 -0.000061447 -0.000025637 -0.000022933 12 1 -0.000011954 0.000011134 -0.000025494 13 1 -0.000034630 -0.000014297 0.000006034 14 6 0.000127759 -0.000224580 0.000456955 15 1 -0.000292899 -0.000109242 0.000121042 16 1 0.000031866 -0.000026287 0.000007772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456955 RMS 0.000171451 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 = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338668243 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94012 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267445 1.534290 -0.044374 2 1 0 1.325730 1.731244 0.000546 3 6 0 -0.284318 0.723439 1.100667 4 1 0 -0.019637 1.200084 2.040366 5 1 0 -1.366989 0.685586 1.045855 6 6 0 -0.435729 1.980187 -1.063104 7 1 0 -1.491601 1.797502 -1.146928 8 1 0 0.014397 2.542755 -1.858748 9 6 0 -0.267445 -1.534290 -0.044374 10 1 0 -1.325730 -1.731244 0.000546 11 6 0 0.284318 -0.723439 1.100667 12 1 0 0.019637 -1.200084 2.040366 13 1 0 1.366989 -0.685586 1.045855 14 6 0 0.435729 -1.980187 -1.063104 15 1 0 1.491601 -1.797502 -1.146928 16 1 0 -0.014397 -2.542755 -1.858748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195039 0.000000 4 H 2.130786 2.500602 1.086406 0.000000 5 H 2.140156 3.071939 1.084718 1.751889 0.000000 6 C 1.315709 2.072694 2.506840 3.226952 2.644040 7 H 2.092642 3.042769 2.768181 3.561240 2.461743 8 H 2.091169 2.415598 3.486729 4.123955 3.714030 9 C 3.114850 3.633722 2.531550 3.447368 2.706556 10 H 3.633722 4.361085 2.884489 3.802555 2.633523 11 C 2.531550 2.884489 1.554607 2.162259 2.171445 12 H 3.447368 3.802555 2.162259 2.400489 2.543135 13 H 2.706556 2.633523 2.171445 2.543135 3.058553 14 C 3.663015 3.962092 3.536944 4.466879 3.847577 15 H 3.716856 3.714331 3.815851 4.629060 4.375564 16 H 4.471430 4.849740 4.415769 5.404808 4.548451 6 7 8 9 10 6 C 0.000000 7 H 1.074834 0.000000 8 H 1.073380 1.824862 0.000000 9 C 3.663015 3.716856 4.471430 0.000000 10 H 3.962092 3.714331 4.849740 1.077393 0.000000 11 C 3.536944 3.815851 4.415769 1.507661 2.195039 12 H 4.466879 4.629060 5.404808 2.130786 2.500602 13 H 3.847577 4.375564 4.548451 2.140156 3.071939 14 C 4.055121 4.241764 4.611678 1.315709 2.072694 15 H 4.241764 4.671568 4.639682 2.092642 3.042769 16 H 4.611678 4.639682 5.085592 2.091169 2.415598 11 12 13 14 15 11 C 0.000000 12 H 1.086406 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506840 3.226952 2.644040 0.000000 15 H 2.768181 3.561240 2.461743 1.074834 0.000000 16 H 3.486729 4.123955 3.714030 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3468289 2.3770216 1.8648122 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8409463107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000308 Rot= 1.000000 0.000000 0.000000 0.000298 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333706 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 8.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 4.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-08 3.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.57D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083233 0.000114649 -0.000429447 2 1 -0.000300082 -0.000072170 -0.000100281 3 6 0.000058221 0.000025152 -0.000016810 4 1 0.000010221 -0.000012656 -0.000027802 5 1 0.000037550 0.000014074 0.000005680 6 6 -0.000111999 0.000187715 0.000445873 7 1 0.000307687 0.000098310 0.000114897 8 1 -0.000032821 0.000023083 0.000007890 9 6 0.000083233 -0.000114649 -0.000429447 10 1 0.000300082 0.000072170 -0.000100281 11 6 -0.000058221 -0.000025153 -0.000016810 12 1 -0.000010221 0.000012656 -0.000027802 13 1 -0.000037550 -0.000014074 0.000005680 14 6 0.000111999 -0.000187714 0.000445873 15 1 -0.000307687 -0.000098310 0.000114897 16 1 0.000032821 -0.000023083 0.000007890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445873 RMS 0.000168645 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 = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365920401 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25443 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267309 1.531117 -0.052151 2 1 0 1.330239 1.705114 -0.025902 3 6 0 -0.280347 0.724693 1.098025 4 1 0 -0.006779 1.201797 2.035053 5 1 0 -1.363613 0.692836 1.050720 6 6 0 -0.445477 2.000906 -1.053336 7 1 0 -1.506541 1.841883 -1.118195 8 1 0 0.001401 2.560583 -1.852823 9 6 0 -0.267309 -1.531117 -0.052151 10 1 0 -1.330239 -1.705114 -0.025902 11 6 0 0.280347 -0.724693 1.098025 12 1 0 0.006779 -1.201797 2.035053 13 1 0 1.363613 -0.692836 1.050720 14 6 0 0.445477 -2.000906 -1.053336 15 1 0 1.506541 -1.841883 -1.118195 16 1 0 -0.001401 -2.560583 -1.852823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507697 2.195091 0.000000 4 H 2.130726 2.507684 1.086503 0.000000 5 H 2.139848 3.072566 1.084767 1.751842 0.000000 6 C 1.315727 2.072747 2.506859 3.220121 2.642173 7 H 2.092742 3.042882 2.768266 3.549925 2.458644 8 H 2.091155 2.415632 3.486744 4.118488 3.712453 9 C 3.108552 3.609161 2.532145 3.448640 2.713701 10 H 3.609161 4.325252 2.875665 3.801212 2.628763 11 C 2.532145 2.875665 1.554059 2.161441 2.171228 12 H 3.448640 3.801212 2.161441 2.403633 2.537030 13 H 2.713701 2.628763 2.171228 2.537030 3.059060 14 C 3.675501 3.946266 3.547403 4.472135 3.867313 15 H 3.748236 3.715558 3.833003 4.636496 4.400770 16 H 4.478464 4.827741 4.424744 5.410279 4.568470 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073368 1.824855 0.000000 9 C 3.675501 3.748236 4.478464 0.000000 10 H 3.946266 3.715558 4.827741 1.077397 0.000000 11 C 3.547403 3.833003 4.424744 1.507697 2.195091 12 H 4.472135 4.636496 5.410279 2.130726 2.507684 13 H 3.867313 4.400770 4.568470 2.139848 3.072566 14 C 4.099793 4.310639 4.652265 1.315727 2.072747 15 H 4.310639 4.759074 4.710290 2.092742 3.042882 16 H 4.652265 4.710290 5.121168 2.091155 2.415632 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220121 2.642173 0.000000 15 H 2.768266 3.549925 2.458644 1.074873 0.000000 16 H 3.486744 4.118488 3.712453 1.073368 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3895121 2.3505811 1.8544760 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6813952212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000316 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405452 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 8.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.59D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088179 0.000122296 -0.000419028 2 1 -0.000311189 -0.000063734 -0.000093114 3 6 0.000053568 0.000024013 -0.000012015 4 1 0.000008206 -0.000013773 -0.000029393 5 1 0.000039431 0.000013445 0.000005021 6 6 -0.000094312 0.000151785 0.000433188 7 1 0.000319453 0.000086219 0.000107264 8 1 -0.000033042 0.000020297 0.000008077 9 6 0.000088179 -0.000122296 -0.000419028 10 1 0.000311189 0.000063734 -0.000093114 11 6 -0.000053568 -0.000024013 -0.000012015 12 1 -0.000008206 0.000013773 -0.000029393 13 1 -0.000039431 -0.000013445 0.000005021 14 6 0.000094312 -0.000151785 0.000433188 15 1 -0.000319453 -0.000086219 0.000107264 16 1 0.000033042 -0.000020297 0.000008077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433188 RMS 0.000165391 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 = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394383001 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56875 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266799 1.527855 -0.060145 2 1 0 1.333531 1.678874 -0.053097 3 6 0 -0.276380 0.725928 1.095352 4 1 0 0.006281 1.203501 2.029543 5 1 0 -1.360163 0.700062 1.055825 6 6 0 -0.454926 2.021470 -1.043336 7 1 0 -1.520309 1.886099 -1.088680 8 1 0 -0.011572 2.578221 -1.846802 9 6 0 -0.266799 -1.527855 -0.060145 10 1 0 -1.333531 -1.678874 -0.053097 11 6 0 0.276380 -0.725928 1.095352 12 1 0 -0.006281 -1.203501 2.029543 13 1 0 1.360163 -0.700063 1.055825 14 6 0 0.454926 -2.021470 -1.043336 15 1 0 1.520309 -1.886099 -1.088680 16 1 0 0.011572 -2.578221 -1.846802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195189 0.000000 4 H 2.130697 2.514947 1.086594 0.000000 5 H 2.139540 3.073071 1.084811 1.751783 0.000000 6 C 1.315753 2.072805 2.506849 3.213155 2.640463 7 H 2.092840 3.042988 2.768276 3.538323 2.455857 8 H 2.091149 2.415679 3.486744 4.112933 3.710986 9 C 3.101950 3.583883 2.532746 3.449880 2.721112 10 H 3.583883 4.288088 2.866980 3.800075 2.624835 11 C 2.532746 2.866980 1.553522 2.160640 2.171010 12 H 3.449880 3.800075 2.160640 2.407036 2.530746 13 H 2.721112 2.624835 2.171010 2.530746 3.059496 14 C 3.687786 3.930021 3.557666 4.477087 3.886870 15 H 3.779452 3.717036 3.849776 4.643407 4.425410 16 H 4.485214 4.804978 4.433575 5.415487 4.588468 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 3.687786 3.779452 4.485214 0.000000 10 H 3.930021 3.717036 4.804978 1.077392 0.000000 11 C 3.557666 3.849776 4.433575 1.507748 2.195189 12 H 4.477087 4.643407 5.415487 2.130697 2.514947 13 H 3.886870 4.425410 4.588468 2.139540 3.073071 14 C 4.144055 4.378665 4.692583 1.315753 2.072805 15 H 4.378665 4.845084 4.780331 2.092840 3.042988 16 H 4.692583 4.780331 5.156494 2.091149 2.415679 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213155 2.640463 0.000000 15 H 2.768276 3.538323 2.455857 1.074906 0.000000 16 H 3.486744 4.112933 3.710986 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4345359 2.3248372 1.8441750 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5283415195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000323 Rot= 1.000000 0.000000 0.000000 0.000294 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470872 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 8.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 4.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.57D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092929 0.000131369 -0.000405928 2 1 -0.000319676 -0.000054020 -0.000084632 3 6 0.000047538 0.000022288 -0.000007875 4 1 0.000005916 -0.000014549 -0.000030303 5 1 0.000040420 0.000012458 0.000004110 6 6 -0.000074509 0.000114284 0.000418160 7 1 0.000328730 0.000072938 0.000098260 8 1 -0.000032548 0.000017669 0.000008208 9 6 0.000092929 -0.000131369 -0.000405928 10 1 0.000319676 0.000054020 -0.000084632 11 6 -0.000047538 -0.000022288 -0.000007876 12 1 -0.000005916 0.000014549 -0.000030303 13 1 -0.000040420 -0.000012458 0.000004110 14 6 0.000074509 -0.000114284 0.000418160 15 1 -0.000328730 -0.000072938 0.000098260 16 1 0.000032548 -0.000017669 0.000008208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418160 RMS 0.000161591 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 = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427188818 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88306 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265894 1.524578 -0.068312 2 1 0 1.335557 1.652682 -0.080887 3 6 0 -0.272469 0.727126 1.092606 4 1 0 0.019382 1.205167 2.023827 5 1 0 -1.356678 0.707177 1.061042 6 6 0 -0.464038 2.041951 -1.033102 7 1 0 -1.532840 1.930143 -1.058489 8 1 0 -0.024465 2.595817 -1.840614 9 6 0 -0.265894 -1.524578 -0.068312 10 1 0 -1.335557 -1.652682 -0.080887 11 6 0 0.272469 -0.727126 1.092606 12 1 0 -0.019382 -1.205167 2.023827 13 1 0 1.356678 -0.707177 1.061042 14 6 0 0.464038 -2.041951 -1.033102 15 1 0 1.532840 -1.930143 -1.058489 16 1 0 0.024465 -2.595817 -1.840614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195333 0.000000 4 H 2.130689 2.522381 1.086679 0.000000 5 H 2.139234 3.073452 1.084851 1.751710 0.000000 6 C 1.315787 2.072869 2.506811 3.206044 2.638914 7 H 2.092935 3.043090 2.768212 3.526423 2.453383 8 H 2.091152 2.415741 3.486732 4.107278 3.709631 9 C 3.095182 3.558059 2.533367 3.451077 2.728733 10 H 3.558059 4.249738 2.858448 3.799075 2.621714 11 C 2.533367 2.858448 1.552999 2.159856 2.170793 12 H 3.451077 3.799075 2.159856 2.410645 2.524357 13 H 2.728733 2.621714 2.170793 2.524357 3.059853 14 C 3.700028 3.913639 3.567754 4.481775 3.906168 15 H 3.810604 3.719040 3.866191 4.649881 4.449403 16 H 4.491882 4.781772 4.442286 5.420462 4.608355 6 7 8 9 10 6 C 0.000000 7 H 1.074935 0.000000 8 H 1.073344 1.824839 0.000000 9 C 3.700028 3.810604 4.491882 0.000000 10 H 3.913639 3.719040 4.781772 1.077380 0.000000 11 C 3.567754 3.866191 4.442286 1.507812 2.195333 12 H 4.481775 4.649881 5.420462 2.130689 2.522381 13 H 3.906169 4.449403 4.608355 2.139234 3.073452 14 C 4.188028 4.445863 4.732822 1.315787 2.072869 15 H 4.445863 4.929524 4.849869 2.092935 3.043090 16 H 4.732822 4.849869 5.191865 2.091152 2.415741 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206044 2.638914 0.000000 15 H 2.768212 3.526423 2.453383 1.074935 0.000000 16 H 3.486732 4.107278 3.709631 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4821623 2.2996369 1.8338366 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3802556010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000330 Rot= 1.000000 0.000000 0.000000 0.000291 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529054 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 8.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 2.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 1.54D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097124 0.000141890 -0.000389793 2 1 -0.000325539 -0.000043125 -0.000074893 3 6 0.000040100 0.000020005 -0.000003924 4 1 0.000003354 -0.000015001 -0.000030498 5 1 0.000040552 0.000011132 0.000002984 6 6 -0.000052370 0.000073324 0.000400032 7 1 0.000335593 0.000058406 0.000087917 8 1 -0.000031292 0.000015008 0.000008176 9 6 0.000097124 -0.000141890 -0.000389793 10 1 0.000325538 0.000043125 -0.000074893 11 6 -0.000040100 -0.000020005 -0.000003924 12 1 -0.000003354 0.000015001 -0.000030498 13 1 -0.000040551 -0.000011132 0.000002984 14 6 0.000052370 -0.000073324 0.000400032 15 1 -0.000335593 -0.000058406 0.000087917 16 1 0.000031292 -0.000015008 0.000008176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400032 RMS 0.000157201 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 = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468394371 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19737 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264578 1.521368 -0.076609 2 1 0 1.336283 1.626711 -0.109111 3 6 0 -0.268668 0.728269 1.089744 4 1 0 0.032354 1.206765 2.017899 5 1 0 -1.353207 0.714086 1.066236 6 6 0 -0.472778 2.062424 -1.022635 7 1 0 -1.544081 1.973998 -1.027735 8 1 0 -0.037216 2.613532 -1.834183 9 6 0 -0.264578 -1.521368 -0.076609 10 1 0 -1.336283 -1.626711 -0.109111 11 6 0 0.268668 -0.728269 1.089744 12 1 0 -0.032354 -1.206765 2.017899 13 1 0 1.353207 -0.714086 1.066236 14 6 0 0.472778 -2.062424 -1.022635 15 1 0 1.544081 -1.973998 -1.027735 16 1 0 0.037216 -2.613532 -1.834183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529972 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198775 2.637528 7 H 2.093027 3.043185 2.768075 3.514212 2.451230 8 H 2.091165 2.415821 3.486709 4.101509 3.708391 9 C 3.088405 3.531885 2.534021 3.452223 2.736505 10 H 3.531885 4.210387 2.850085 3.798147 2.619362 11 C 2.534021 2.850085 1.552493 2.159090 2.170580 12 H 3.452223 3.798147 2.159090 2.414396 2.517932 13 H 2.736505 2.619362 2.170580 2.517932 3.060123 14 C 3.712395 3.897420 3.577689 4.486247 3.925126 15 H 3.841790 3.721848 3.882271 4.656013 4.472672 16 H 4.498684 4.758477 4.450905 5.425240 4.628040 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712395 3.841790 4.498684 0.000000 10 H 3.897420 3.721849 4.758477 1.077360 0.000000 11 C 3.577689 3.882271 4.450905 1.507891 2.195522 12 H 4.486247 4.656013 5.425240 2.130697 2.529972 13 H 3.925126 4.472672 4.628040 2.138932 3.073708 14 C 4.231838 4.512256 4.773183 1.315827 2.072938 15 H 4.512256 5.012327 4.918973 2.093027 3.043185 16 H 4.773183 4.918973 5.227594 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198775 2.637528 0.000000 15 H 2.768075 3.514212 2.451230 1.074958 0.000000 16 H 3.486709 4.101509 3.708391 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5326728 2.2748251 1.8233875 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2355223096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_IRC.chk" B after Tr= 0.000000 0.000000 0.000335 Rot= 1.000000 0.000000 0.000000 0.000286 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578820 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 9.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-05 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 1.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100457 0.000153765 -0.000370272 2 1 -0.000328354 -0.000031133 -0.000063967 3 6 0.000031264 0.000017192 0.000000197 4 1 0.000000566 -0.000015095 -0.000029870 5 1 0.000039750 0.000009478 0.000001692 6 6 -0.000027722 0.000027416 0.000378095 7 1 0.000339682 0.000042582 0.000076259 8 1 -0.000029172 0.000012163 0.000007866 9 6 0.000100457 -0.000153765 -0.000370272 10 1 0.000328354 0.000031133 -0.000063967 11 6 -0.000031265 -0.000017192 0.000000196 12 1 -0.000000566 0.000015095 -0.000029870 13 1 -0.000039750 -0.000009478 0.000001692 14 6 0.000027722 -0.000027416 0.000378095 15 1 -0.000339682 -0.000042582 0.000076259 16 1 0.000029172 -0.000012163 0.000007866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378095 RMS 0.000152251 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 = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524252862 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51168 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31436 3 -0.00465 0.62861 4 -0.00964 0.94285 5 -0.01551 1.25708 6 -0.02166 1.57128 7 -0.02767 1.88546 8 -0.03324 2.19959 9 -0.03822 2.51362 10 -0.04255 2.82754 11 -0.04629 3.14144 12 -0.04954 3.45547 13 -0.05239 3.76964 14 -0.05490 4.08388 15 -0.05712 4.39816 16 -0.05907 4.71246 17 -0.06079 5.02676 18 -0.06230 5.34106 19 -0.06363 5.65537 20 -0.06481 5.96967 21 -0.06584 6.28397 22 -0.06674 6.59829 23 -0.06753 6.91261 24 -0.06823 7.22694 25 -0.06883 7.54127 26 -0.06936 7.85560 27 -0.06980 8.16993 28 -0.07018 8.48423 29 -0.07050 8.79850 30 -0.07077 9.11271 31 -0.07099 9.42684 32 -0.07117 9.74089 33 -0.07132 10.05489 34 -0.07145 10.36892 35 -0.07156 10.68304 36 -0.07167 10.99725 37 -0.07176 11.31152 38 -0.07185 11.62581 39 -0.07193 11.94012 40 -0.07201 12.25443 41 -0.07208 12.56875 42 -0.07215 12.88306 43 -0.07221 13.19737 44 -0.07226 13.51168 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264578 1.521368 -0.076609 2 1 0 1.336283 1.626711 -0.109111 3 6 0 -0.268668 0.728269 1.089744 4 1 0 0.032354 1.206765 2.017899 5 1 0 -1.353207 0.714086 1.066236 6 6 0 -0.472778 2.062424 -1.022635 7 1 0 -1.544081 1.973998 -1.027735 8 1 0 -0.037216 2.613532 -1.834183 9 6 0 -0.264578 -1.521368 -0.076609 10 1 0 -1.336283 -1.626711 -0.109111 11 6 0 0.268668 -0.728269 1.089744 12 1 0 -0.032354 -1.206765 2.017899 13 1 0 1.353207 -0.714086 1.066236 14 6 0 0.472778 -2.062424 -1.022635 15 1 0 1.544081 -1.973998 -1.027735 16 1 0 0.037216 -2.613532 -1.834183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195522 0.000000 4 H 2.130697 2.529972 1.086758 0.000000 5 H 2.138932 3.073708 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198775 2.637528 7 H 2.093027 3.043185 2.768075 3.514212 2.451230 8 H 2.091165 2.415821 3.486709 4.101509 3.708391 9 C 3.088405 3.531885 2.534021 3.452223 2.736505 10 H 3.531885 4.210387 2.850085 3.798147 2.619362 11 C 2.534021 2.850085 1.552493 2.159090 2.170580 12 H 3.452223 3.798147 2.159090 2.414396 2.517932 13 H 2.736505 2.619362 2.170580 2.517932 3.060123 14 C 3.712395 3.897420 3.577689 4.486247 3.925126 15 H 3.841790 3.721848 3.882271 4.656013 4.472672 16 H 4.498684 4.758477 4.450905 5.425240 4.628040 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712395 3.841790 4.498684 0.000000 10 H 3.897420 3.721849 4.758477 1.077360 0.000000 11 C 3.577689 3.882271 4.450905 1.507891 2.195522 12 H 4.486247 4.656013 5.425240 2.130697 2.529972 13 H 3.925126 4.472672 4.628040 2.138932 3.073708 14 C 4.231838 4.512256 4.773183 1.315827 2.072938 15 H 4.512256 5.012327 4.918973 2.093027 3.043185 16 H 4.773183 4.918973 5.227594 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198775 2.637528 0.000000 15 H 2.768075 3.514212 2.451230 1.074958 0.000000 16 H 3.486709 4.101509 3.708391 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5326728 2.2748251 1.8233875 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.268844 -0.048455 -0.049950 0.548312 2 H 0.398272 0.462423 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268844 -0.041344 5.459646 0.387635 0.391173 -0.078620 4 H -0.048455 -0.000441 0.387635 0.504488 -0.023300 0.000915 5 H -0.049950 0.002264 0.391173 -0.023300 0.500305 0.001887 6 C 0.548312 -0.040426 -0.078620 0.000915 0.001887 5.185862 7 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001074 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091708 -0.000211 0.246645 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 16 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001074 0.000144 -0.091708 0.003914 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 -0.000032 3 C -0.002003 0.002621 -0.091708 -0.000211 0.246645 -0.044728 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.002350 0.000054 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.399826 0.396277 0.000818 0.000025 0.000742 -0.000048 7 H 0.471516 -0.021811 0.000060 0.000032 -0.000006 0.000000 8 H -0.021811 0.467699 0.000007 0.000000 -0.000071 0.000001 9 C 0.000060 0.000007 5.267896 0.398272 0.268844 -0.048455 10 H 0.000032 0.000000 0.398272 0.462423 -0.041344 -0.000441 11 C -0.000006 -0.000071 0.268844 -0.041344 5.459646 0.387635 12 H 0.000000 0.000001 -0.048455 -0.000441 0.387635 0.504488 13 H 0.000006 0.000000 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000002 0.000009 0.548312 -0.040426 -0.078620 0.000915 15 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C -0.041275 0.000742 -0.000006 -0.000071 4 H -0.000989 -0.000048 0.000000 0.000001 5 H 0.002894 0.000118 0.000006 0.000000 6 C 0.000118 -0.000011 0.000002 0.000009 7 H 0.000006 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.049950 0.548312 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078620 -0.002003 0.002621 12 H -0.023300 0.000915 0.000067 -0.000063 13 H 0.500305 0.001887 0.002350 0.000054 14 C 0.001887 5.185862 0.399826 0.396277 15 H 0.002350 0.399826 0.471516 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.457340 4 H 0.222575 5 H 0.214034 6 C -0.415688 7 H 0.202393 8 H 0.208625 9 C -0.191790 10 H 0.217192 11 C -0.457340 12 H 0.222575 13 H 0.214034 14 C -0.415688 15 H 0.202393 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025402 3 C -0.020731 6 C -0.004670 9 C 0.025402 11 C -0.020731 14 C -0.004670 APT charges: 1 1 C -0.480147 2 H 0.423351 3 C -0.914512 4 H 0.501431 5 H 0.382131 6 C -0.903150 7 H 0.394912 8 H 0.595984 9 C -0.480147 10 H 0.423351 11 C -0.914512 12 H 0.501431 13 H 0.382131 14 C -0.903150 15 H 0.394912 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056796 3 C -0.030950 6 C 0.087746 9 C -0.056796 11 C -0.030950 14 C 0.087746 Electronic spatial extent (au): = 723.6992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3316 YY= -41.9371 ZZ= -38.1942 XY= 0.6374 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4894 YY= -3.1161 ZZ= 0.6268 XY= 0.6374 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6044 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1839 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6648 XYZ= 0.9913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.8557 YYYY= -678.8126 ZZZZ= -258.7942 XXXY= 30.8762 XXXZ= 0.0000 YYYX= 40.8451 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.9228 XXZZ= -63.2302 YYZZ= -131.5613 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.1257 N-N= 2.192355223096D+02 E-N=-9.767323335600D+02 KE= 2.312753297924D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.089 -4.339 36.536 0.000 0.000 52.554 This type of calculation cannot be archived. ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 14:31:20 2015.