Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair _50.chk Default route: MaxDisk=10GB ---------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g ---------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,71=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=1,71=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=4,18=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=1,71=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=4,18=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; --------- IRC_Chair --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.42486 0.12294 0.65588 H 1.50128 1.19333 0.60688 H 2.37581 -0.37996 0.67943 C 0.34684 -0.44275 1.32516 H 0.40279 -1.48393 1.59024 C -0.90594 0.15581 1.27691 H -0.96839 1.22816 1.26492 H -1.732 -0.32203 1.77395 C -1.42486 -0.12294 -0.65588 H -1.50128 -1.19333 -0.60688 H -2.37581 0.37996 -0.67943 C -0.34684 0.44275 -1.32516 H -0.40279 1.48393 -1.59024 C 0.90594 -0.15581 -1.27691 H 0.96839 -1.22816 -1.26492 H 1.732 0.32203 -1.77395 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 1.424860 0.122935 0.655875 2 1 0 1.501275 1.193333 0.606879 3 1 0 2.375805 -0.379964 0.679432 4 6 0 0.346842 -0.442753 1.325157 5 1 0 0.402790 -1.483932 1.590241 6 6 0 -0.905941 0.155805 1.276913 7 1 0 -0.968389 1.228161 1.264917 8 1 0 -1.732004 -0.322034 1.773951 9 6 0 -1.424860 -0.122935 -0.655875 10 1 0 -1.501275 -1.193333 -0.606879 11 1 0 -2.375805 0.379964 -0.679432 12 6 0 -0.346842 0.442753 -1.325157 13 1 0 -0.402790 1.483932 -1.590241 14 6 0 0.905941 -0.155805 -1.276913 15 1 0 0.968389 -1.228161 -1.264917 16 1 0 1.732004 0.322034 -1.773951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.075992 1.801480 0.000000 4 C 1.389267 2.127303 2.130163 0.000000 5 H 2.121247 3.056373 2.437439 1.075850 0.000000 6 C 2.412344 2.705568 3.378445 1.389268 2.121247 7 H 2.705568 2.556065 3.756660 2.127302 3.056373 8 H 3.378444 3.756659 4.251520 2.130162 2.437438 9 C 3.146751 3.448097 4.036603 2.676882 3.199633 10 H 3.448097 4.023020 4.165083 2.776989 2.921857 11 H 4.036603 4.165083 5.000180 3.479662 4.043033 12 C 2.676882 2.776989 3.479662 2.879146 3.574019 13 H 3.199633 2.921857 4.043033 3.574019 4.424098 14 C 2.020555 2.392335 2.457241 2.676882 3.199633 15 H 2.392335 3.106641 2.545732 2.776989 2.921857 16 H 2.457241 2.545732 2.631800 3.479661 4.043032 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075991 1.801479 0.000000 9 C 2.020555 2.392335 2.457241 0.000000 10 H 2.392335 3.106641 2.545732 1.074240 0.000000 11 H 2.457241 2.545732 2.631800 1.075992 1.801480 12 C 2.676882 2.776989 3.479661 1.389267 2.127303 13 H 3.199633 2.921857 4.043032 2.121247 3.056373 14 C 3.146751 3.448097 4.036602 2.412344 2.705568 15 H 3.448097 4.023020 4.165082 2.705568 2.556065 16 H 4.036602 4.165082 5.000178 3.378444 3.756659 11 12 13 14 15 11 H 0.000000 12 C 2.130163 0.000000 13 H 2.437439 1.075850 0.000000 14 C 3.378445 1.389268 2.121247 0.000000 15 H 3.756660 2.127302 3.056373 1.074240 0.000000 16 H 4.251520 2.130162 2.437438 1.075991 1.801479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Rotational constants (GHZ): 4.5907062 4.0333902 2.4715333 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 231.7562173351 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) = -231.619322473 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= 5.03D-02 1.08D-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= 1.87D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-05 9.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 5.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-10 6.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 4.00D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48854 1.61265 1.62737 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95834 2.00055 2.28241 2.30801 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373078 0.397081 0.387643 0.438451 -0.042377 -0.112849 2 H 0.397081 0.474392 -0.024078 -0.049730 0.002274 0.000554 3 H 0.387643 -0.024078 0.471765 -0.044483 -0.002378 0.003386 4 C 0.438451 -0.049730 -0.044483 5.303711 0.407689 0.438451 5 H -0.042377 0.002274 -0.002378 0.407689 0.468730 -0.042377 6 C -0.112849 0.000554 0.003386 0.438451 -0.042377 5.373078 7 H 0.000554 0.001855 -0.000042 -0.049730 0.002274 0.397081 8 H 0.003386 -0.000042 -0.000062 -0.044483 -0.002378 0.387643 9 C -0.018450 0.000460 0.000187 -0.055789 0.000217 0.093330 10 H 0.000460 -0.000005 -0.000011 -0.006385 0.000397 -0.020996 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 12 C -0.055789 -0.006385 0.001083 -0.052639 0.000010 -0.055789 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C 0.093330 -0.020996 -0.010547 -0.055789 0.000217 -0.018450 15 H -0.020996 0.000959 -0.000563 -0.006385 0.000397 0.000460 16 H -0.010547 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003386 -0.018450 0.000460 0.000187 -0.055789 2 H 0.001855 -0.000042 0.000460 -0.000005 -0.000011 -0.006385 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001083 4 C -0.049730 -0.044483 -0.055789 -0.006385 0.001083 -0.052639 5 H 0.002274 -0.002378 0.000217 0.000397 -0.000016 0.000010 6 C 0.397081 0.387643 0.093330 -0.020996 -0.010547 -0.055789 7 H 0.474392 -0.024078 -0.020996 0.000959 -0.000563 -0.006385 8 H -0.024078 0.471765 -0.010547 -0.000563 -0.000292 0.001083 9 C -0.020996 -0.010547 5.373078 0.397081 0.387643 0.438451 10 H 0.000959 -0.000563 0.397081 0.474392 -0.024078 -0.049730 11 H -0.000563 -0.000292 0.387643 -0.024078 0.471765 -0.044483 12 C -0.006385 0.001083 0.438451 -0.049730 -0.044483 5.303711 13 H 0.000397 -0.000016 -0.042377 0.002274 -0.002378 0.407689 14 C 0.000460 0.000187 -0.112849 0.000554 0.003386 0.438451 15 H -0.000005 -0.000011 0.000554 0.001855 -0.000042 -0.049730 16 H -0.000011 0.000000 0.003386 -0.000042 -0.000062 -0.044483 13 14 15 16 1 C 0.000217 0.093330 -0.020996 -0.010547 2 H 0.000397 -0.020996 0.000959 -0.000563 3 H -0.000016 -0.010547 -0.000563 -0.000292 4 C 0.000010 -0.055789 -0.006385 0.001083 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000217 -0.018450 0.000460 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042377 -0.112849 0.000554 0.003386 10 H 0.002274 0.000554 0.001855 -0.000042 11 H -0.002378 0.003386 -0.000042 -0.000062 12 C 0.407689 0.438451 -0.049730 -0.044483 13 H 0.468730 -0.042377 0.002274 -0.002378 14 C -0.042377 5.373078 0.397081 0.387643 15 H 0.002274 0.397081 0.474392 -0.024078 16 H -0.002378 0.387643 -0.024078 0.471765 Mulliken charges: 1 1 C -0.433379 2 H 0.223836 3 H 0.218409 4 C -0.225064 5 H 0.207333 6 C -0.433379 7 H 0.223836 8 H 0.218409 9 C -0.433379 10 H 0.223836 11 H 0.218409 12 C -0.225064 13 H 0.207333 14 C -0.433379 15 H 0.223836 16 H 0.218409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008866 4 C -0.017732 6 C 0.008866 9 C 0.008866 12 C -0.017732 14 C 0.008866 APT charges: 1 1 C -0.980290 2 H 0.401494 3 H 0.531915 4 C -0.373712 5 H 0.467474 6 C -0.980290 7 H 0.401494 8 H 0.531915 9 C -0.980290 10 H 0.401494 11 H 0.531915 12 C -0.373712 13 H 0.467474 14 C -0.980290 15 H 0.401494 16 H 0.531915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046881 4 C 0.093762 6 C -0.046881 9 C -0.046881 12 C 0.093762 14 C -0.046881 Electronic spatial extent (au): = 569.9061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2530 YY= -36.5054 ZZ= -44.1345 XY= -0.2915 XZ= -2.2776 YZ= -1.0482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7113 YY= 2.4589 ZZ= -5.1702 XY= -0.2915 XZ= -2.2776 YZ= -1.0482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9396 YYYY= -88.9797 ZZZZ= -396.6786 XXXY= 2.3173 XXXZ= -7.4456 YYYX= 4.8269 YYYZ= 11.9514 ZZZX= -16.6634 ZZZY= 8.0287 XXYY= -68.6191 XXZZ= -114.4477 YYZZ= -71.6072 XXYZ= 1.3525 YYXZ= -0.6906 ZZXY= 2.1969 N-N= 2.317562173351D+02 E-N=-1.001853150885D+03 KE= 2.312265896470D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.642 -2.676 47.870 -1.929 -8.915 62.427 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000330 0.000002026 -0.000004842 2 1 -0.000002186 -0.000000024 -0.000002067 3 1 -0.000000257 -0.000000381 -0.000001316 4 6 -0.000005022 -0.000000639 -0.000018699 5 1 0.000000045 -0.000000242 0.000000178 6 6 -0.000001452 0.000001986 -0.000004593 7 1 0.000000818 0.000000163 -0.000002887 8 1 -0.000000962 -0.000000591 -0.000001017 9 6 0.000000330 -0.000002026 0.000004842 10 1 0.000002186 0.000000024 0.000002067 11 1 0.000000257 0.000000381 0.000001316 12 6 0.000005022 0.000000639 0.000018699 13 1 -0.000000045 0.000000242 -0.000000178 14 6 0.000001452 -0.000001986 0.000004593 15 1 -0.000000818 -0.000000163 0.000002887 16 1 0.000000962 0.000000591 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018699 RMS 0.000004342 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 1.422300 0.122384 0.632758 2 1 0 1.506387 1.194838 0.616686 3 1 0 2.374846 -0.377804 0.680049 4 6 0 0.340134 -0.442658 1.326944 5 1 0 0.400006 -1.483893 1.590983 6 6 0 -0.896646 0.156261 1.298236 7 1 0 -0.968875 1.226591 1.253877 8 1 0 -1.733199 -0.324164 1.773908 9 6 0 -1.427420 -0.123486 -0.678992 10 1 0 -1.496163 -1.191828 -0.597072 11 1 0 -2.376764 0.382124 -0.678815 12 6 0 -0.353550 0.442848 -1.323370 13 1 0 -0.405574 1.483971 -1.589499 14 6 0 0.915236 -0.155349 -1.255590 15 1 0 0.967903 -1.229731 -1.275957 16 1 0 1.730809 0.319904 -1.773994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 H 1.076925 1.797620 0.000000 4 C 1.404369 2.132137 2.136056 0.000000 5 H 2.131526 3.057602 2.439923 1.075858 0.000000 6 C 2.412782 2.705129 3.371949 1.374465 2.111188 7 H 2.706063 2.556158 3.752843 2.122554 3.055191 8 H 3.385086 3.760512 4.251522 2.124271 2.434953 9 C 3.146751 3.467562 4.045850 2.692564 3.216050 10 H 3.428856 4.023020 4.156727 2.763165 2.910042 11 H 4.027477 4.173451 5.000180 3.476330 4.042828 12 C 2.661348 2.790819 3.483002 2.879146 3.574021 13 H 3.183311 2.933674 4.043240 3.574021 4.424098 14 C 1.974868 2.382830 2.434470 2.661348 3.183311 15 H 2.382830 3.122594 2.555626 2.790819 2.933675 16 H 2.434470 2.555626 2.631332 3.483001 4.043240 6 7 8 9 10 6 C 0.000000 7 H 1.073680 0.000000 8 H 1.075590 1.805399 0.000000 9 C 2.066256 2.401866 2.480019 0.000000 10 H 2.401866 3.090760 2.535858 1.073681 0.000000 11 H 2.480019 2.535858 2.632275 1.075591 1.805399 12 C 2.692564 2.763165 3.476330 1.374465 2.122554 13 H 3.216050 2.910042 4.042827 2.111187 3.055192 14 C 3.146751 3.428856 4.027477 2.412782 2.706063 15 H 3.467562 4.023020 4.173450 2.705128 2.556158 16 H 4.045849 4.156726 5.000178 3.371948 3.752842 11 12 13 14 15 11 H 0.000000 12 C 2.124272 0.000000 13 H 2.434954 1.075858 0.000000 14 C 3.385087 1.404369 2.131526 0.000000 15 H 3.760513 2.132137 3.057602 1.075866 0.000000 16 H 4.251522 2.136055 2.439922 1.076924 1.797619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906129 4.0325567 2.4712042 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 231.7550346119 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= -0.000013 0.000000 0.000003 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) = -231.620548283 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= 4.96D-02 1.07D-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= 1.80D-03 1.57D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 9.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 4.06D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-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 -0.001030158 -0.000063623 -0.012952261 2 1 0.000153192 -0.000299030 0.000335972 3 1 -0.000181101 0.000167565 0.000062578 4 6 -0.003440923 -0.000308812 0.000915217 5 1 -0.000115592 0.000010428 0.000084060 6 6 0.004468802 0.000678869 0.011971470 7 1 0.000008501 -0.000437525 -0.000571852 8 1 0.000100563 -0.000019474 0.000031331 9 6 -0.002099285 -0.000712341 -0.012602870 10 1 0.000303420 0.000433354 0.000488719 11 1 0.000072688 0.000016812 -0.000077387 12 6 -0.003430654 0.000405720 0.000915708 13 1 -0.000142323 -0.000006790 -0.000015339 14 6 0.005551318 -0.000000083 0.011747657 15 1 -0.000026390 0.000297014 -0.000369740 16 1 -0.000192056 -0.000162084 0.000036736 ------------------------------------------------------------------- Cartesian Forces: Max 0.012952261 RMS 0.003797950 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 = 0.000006104 at pt 1 Maximum DWI gradient std dev = 0.024385333 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420057 0.121707 0.609361 2 1 0 1.510347 1.194857 0.623894 3 1 0 2.373757 -0.375242 0.681102 4 6 0 0.333804 -0.443006 1.328522 5 1 0 0.397848 -1.483789 1.593225 6 6 0 -0.888130 0.156876 1.319781 7 1 0 -0.969346 1.223779 1.241821 8 1 0 -1.733499 -0.325499 1.776346 9 6 0 -1.430771 -0.124174 -0.701914 10 1 0 -1.490500 -1.189089 -0.586399 11 1 0 -2.378200 0.383484 -0.680791 12 6 0 -0.359814 0.443373 -1.321592 13 1 0 -0.408563 1.483940 -1.590370 14 6 0 0.924948 -0.154777 -1.234184 15 1 0 0.967751 -1.229804 -1.284179 16 1 0 1.729274 0.317380 -1.774348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077040 0.000000 3 H 1.077798 1.792752 0.000000 4 C 1.419872 2.136199 2.141297 0.000000 5 H 2.142549 3.058169 2.442347 1.075825 0.000000 6 C 2.415297 2.704506 3.366151 1.361271 2.102450 7 H 2.706255 2.555690 3.748015 2.117520 3.053462 8 H 3.392161 3.763265 4.251069 2.118513 2.432655 9 C 3.147557 3.485367 4.055885 2.708883 3.234202 10 H 3.408719 4.019091 4.147456 2.748026 2.898873 11 H 4.019923 4.181068 5.001152 3.474967 4.045281 12 C 2.645749 2.801276 3.486162 2.879215 3.575495 13 H 3.168335 2.944274 4.044435 3.575495 4.426397 14 C 1.928791 2.369949 2.411633 2.645749 3.168335 15 H 2.369949 3.132751 2.563096 2.801276 2.944274 16 H 2.411633 2.563096 2.631410 3.486162 4.044435 6 7 8 9 10 6 C 0.000000 7 H 1.072826 0.000000 8 H 1.075075 1.808289 0.000000 9 C 2.112036 2.409978 2.504785 0.000000 10 H 2.409978 3.071794 2.527331 1.072826 0.000000 11 H 2.504785 2.527331 2.637388 1.075075 1.808289 12 C 2.708883 2.748026 3.474966 1.361271 2.117520 13 H 3.234202 2.898873 4.045281 2.102450 3.053462 14 C 3.147557 3.408719 4.019923 2.415297 2.706255 15 H 3.485367 4.019091 4.181068 2.704506 2.555690 16 H 4.055885 4.147456 5.001152 3.366151 3.748015 11 12 13 14 15 11 H 0.000000 12 C 2.118513 0.000000 13 H 2.432655 1.075825 0.000000 14 C 3.392161 1.419872 2.142549 0.000000 15 H 3.763265 2.136199 3.058169 1.077040 0.000000 16 H 4.251069 2.141297 2.442347 1.077798 1.792752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883085 4.0303692 2.4694484 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 231.7411725634 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= -0.000010 0.000000 0.000003 Rot= 1.000000 0.000044 -0.000001 -0.000012 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) = -231.623969600 A.U. after 10 cycles NFock= 10 Conv=0.66D-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= 4.78D-02 1.02D-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= 1.72D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-05 8.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 4.13D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 300 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 -0.002278849 -0.000665922 -0.023337930 2 1 0.000255029 -0.000286505 0.000449330 3 1 -0.000255429 0.000260323 0.000007473 4 6 -0.005465883 -0.000615264 0.001377256 5 1 -0.000163332 0.000018231 0.000214959 6 6 0.007740768 0.001206392 0.021730215 7 1 0.000006340 -0.000575625 -0.000936323 8 1 0.000108150 -0.000037663 0.000332183 9 6 -0.004130251 -0.001257308 -0.022692234 10 1 0.000486454 0.000568671 0.000805022 11 1 -0.000070493 0.000037136 -0.000342215 12 6 -0.005408291 0.000768613 0.001520152 13 1 -0.000249040 -0.000012416 -0.000105083 14 6 0.009651727 0.000561952 0.021373426 15 1 0.000005141 0.000282832 -0.000518647 16 1 -0.000232040 -0.000253447 0.000122416 ------------------------------------------------------------------- Cartesian Forces: Max 0.023337930 RMS 0.006824925 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 = 0.000017072 at pt 18 Maximum DWI gradient std dev = 0.017227978 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 = 0.62863 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417578 0.120759 0.585844 2 1 0 1.513286 1.193920 0.628497 3 1 0 2.372080 -0.372773 0.680647 4 6 0 0.328367 -0.443605 1.329817 5 1 0 0.396412 -1.483654 1.596203 6 6 0 -0.880277 0.157802 1.341713 7 1 0 -0.969643 1.220403 1.230797 8 1 0 -1.732814 -0.326074 1.782181 9 6 0 -1.434897 -0.125152 -0.724839 10 1 0 -1.485184 -1.185784 -0.576712 11 1 0 -2.380494 0.384082 -0.686196 12 6 0 -0.365157 0.444124 -1.320014 13 1 0 -0.411293 1.483864 -1.592238 14 6 0 0.934523 -0.153930 -1.212557 15 1 0 0.968034 -1.228913 -1.289641 16 1 0 1.727982 0.314953 -1.773101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078264 0.000000 3 H 1.078720 1.787393 0.000000 4 C 1.434707 2.139480 2.145508 0.000000 5 H 2.153543 3.058311 2.444496 1.075775 0.000000 6 C 2.419266 2.703954 3.361004 1.350056 2.095012 7 H 2.706290 2.555074 3.742725 2.112713 3.051484 8 H 3.399390 3.765440 4.250378 2.113508 2.430676 9 C 3.148805 3.501893 4.065683 2.726192 3.253683 10 H 3.388897 4.013271 4.137683 2.733981 2.889756 11 H 4.014073 4.188769 5.002805 3.476680 4.050801 12 C 2.629640 2.808459 3.487468 2.879348 3.577798 13 H 3.153865 2.952920 4.044783 3.577798 4.429977 14 C 1.882298 2.353965 2.387192 2.629640 3.153865 15 H 2.353965 3.137941 2.566389 2.808459 2.952920 16 H 2.387192 2.566389 2.628442 3.487468 4.044783 6 7 8 9 10 6 C 0.000000 7 H 1.072105 0.000000 8 H 1.074694 1.810538 0.000000 9 C 2.158310 2.418986 2.532641 0.000000 10 H 2.418986 3.053295 2.522855 1.072105 0.000000 11 H 2.532641 2.522855 2.648905 1.074694 1.810538 12 C 2.726192 2.733981 3.476680 1.350056 2.112713 13 H 3.253683 2.889756 4.050801 2.095012 3.051484 14 C 3.148805 3.388897 4.014073 2.419266 2.706290 15 H 3.501893 4.013271 4.188769 2.703954 2.555074 16 H 4.065683 4.137683 5.002805 3.361004 3.742725 11 12 13 14 15 11 H 0.000000 12 C 2.113508 0.000000 13 H 2.430676 1.075775 0.000000 14 C 3.399390 1.434707 2.153543 0.000000 15 H 3.765440 2.139480 3.058311 1.078264 0.000000 16 H 4.250378 2.145508 2.444496 1.078720 1.787393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849550 4.0263496 2.4665738 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 231.7189056076 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= -0.000010 0.000000 0.000003 Rot= 1.000000 0.000067 -0.000001 -0.000018 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) = -231.628962434 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= 4.57D-02 9.46D-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= 1.64D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 7.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-10 6.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-12 4.32D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.003330864 -0.001315896 -0.029881739 2 1 0.000222540 -0.000342748 0.000268931 3 1 -0.000325051 0.000297508 -0.000177984 4 6 -0.005881127 -0.001068646 0.001321303 5 1 -0.000113229 0.000024236 0.000360483 6 6 0.009188712 0.001815883 0.028248955 7 1 0.000013848 -0.000666715 -0.001043960 8 1 0.000197848 0.000019725 0.000866928 9 6 -0.006133769 -0.001858967 -0.029062937 10 1 0.000548910 0.000658779 0.000894014 11 1 -0.000260248 -0.000018844 -0.000850302 12 6 -0.005728567 0.001232370 0.001772081 13 1 -0.000278150 -0.000018716 -0.000256200 14 6 0.012012085 0.001193472 0.027568639 15 1 0.000068195 0.000338647 -0.000346397 16 1 -0.000201133 -0.000290088 0.000318185 ------------------------------------------------------------------- Cartesian Forces: Max 0.029881739 RMS 0.008736626 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 = 0.000017509 at pt 28 Maximum DWI gradient std dev = 0.010880146 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 = 0.94288 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414753 0.119498 0.562398 2 1 0 1.515013 1.192133 0.629936 3 1 0 2.369831 -0.370486 0.678122 4 6 0 0.323965 -0.444462 1.330717 5 1 0 0.395976 -1.483462 1.599942 6 6 0 -0.873104 0.159068 1.364062 7 1 0 -0.969780 1.216674 1.221560 8 1 0 -1.730888 -0.325706 1.792541 9 6 0 -1.439828 -0.126450 -0.747785 10 1 0 -1.480610 -1.182118 -0.568658 11 1 0 -2.383988 0.383735 -0.696139 12 6 0 -0.369398 0.445103 -1.318611 13 1 0 -0.413537 1.483710 -1.595263 14 6 0 0.943771 -0.152759 -1.190822 15 1 0 0.968862 -1.227162 -1.291761 16 1 0 1.727228 0.312708 -1.769776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079426 0.000000 3 H 1.079653 1.781801 0.000000 4 C 1.448510 2.141993 2.148702 0.000000 5 H 2.164229 3.058099 2.446339 1.075727 0.000000 6 C 2.424566 2.703565 3.356720 1.341020 2.089045 7 H 2.706343 2.554373 3.737300 2.108333 3.049459 8 H 3.406834 3.767142 4.249687 2.109457 2.429207 9 C 3.150509 3.516798 4.075079 2.744498 3.274673 10 H 3.369958 4.005927 4.127845 2.721810 2.883610 11 H 4.010508 4.196927 5.005621 3.482394 4.060372 12 C 2.612931 2.811743 3.486475 2.879412 3.580938 13 H 3.139939 2.959026 4.043941 3.580938 4.434948 14 C 1.835682 2.334570 2.360933 2.612931 3.139939 15 H 2.334570 3.137545 2.564575 2.811743 2.959026 16 H 2.360933 2.564575 2.621431 3.486475 4.043941 6 7 8 9 10 6 C 0.000000 7 H 1.071533 0.000000 8 H 1.074428 1.812247 0.000000 9 C 2.205129 2.429660 2.564698 0.000000 10 H 2.429660 3.036450 2.524152 1.071533 0.000000 11 H 2.564698 2.524152 2.668966 1.074428 1.812247 12 C 2.744498 2.721810 3.482394 1.341020 2.108333 13 H 3.274673 2.883610 4.060372 2.089045 3.049459 14 C 3.150508 3.369958 4.010508 2.424566 2.706343 15 H 3.516798 4.005927 4.196927 2.703565 2.554373 16 H 4.075079 4.127845 5.005621 3.356720 3.737300 11 12 13 14 15 11 H 0.000000 12 C 2.109457 0.000000 13 H 2.429207 1.075727 0.000000 14 C 3.406834 1.448510 2.164229 0.000000 15 H 3.767142 2.141993 3.058099 1.079426 0.000000 16 H 4.249687 2.148702 2.446339 1.079653 1.781801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807433 4.0201822 2.4625652 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 231.6860075053 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= -0.000005 0.000000 0.000001 Rot= 1.000000 0.000094 -0.000001 -0.000025 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) = -231.634828640 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= 4.38D-02 8.67D-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= 1.56D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 6.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 4.45D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.004189359 -0.001911924 -0.032495317 2 1 0.000104615 -0.000399164 -0.000074448 3 1 -0.000389059 0.000288904 -0.000457867 4 6 -0.005103133 -0.001482095 0.000880707 5 1 0.000013162 0.000033722 0.000482278 6 6 0.009335788 0.002375723 0.031606006 7 1 0.000018098 -0.000702529 -0.000895441 8 1 0.000345444 0.000122971 0.001551461 9 6 -0.007691047 -0.002398919 -0.032044242 10 1 0.000479653 0.000695509 0.000762816 11 1 -0.000475532 -0.000121136 -0.001516799 12 6 -0.004823913 0.001622090 0.001764338 13 1 -0.000229399 -0.000030672 -0.000424663 14 6 0.012583599 0.001793546 0.030258684 15 1 0.000138255 0.000395739 0.000009736 16 1 -0.000117172 -0.000281766 0.000592751 ------------------------------------------------------------------- Cartesian Forces: Max 0.032495317 RMS 0.009579922 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 = 0.000014767 at pt 33 Maximum DWI gradient std dev = 0.007881266 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25711 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411535 0.117949 0.539384 2 1 0 1.515461 1.189722 0.628191 3 1 0 2.367072 -0.368444 0.673256 4 6 0 0.320610 -0.445540 1.331182 5 1 0 0.396783 -1.483169 1.604386 6 6 0 -0.866488 0.160648 1.386854 7 1 0 -0.969866 1.212769 1.214775 8 1 0 -1.727427 -0.324313 1.808332 9 6 0 -1.445472 -0.128044 -0.770836 10 1 0 -1.477205 -1.178259 -0.562757 11 1 0 -2.388879 0.382363 -0.711549 12 6 0 -0.372511 0.446271 -1.317353 13 1 0 -0.415056 1.483427 -1.599518 14 6 0 0.952470 -0.151287 -1.169269 15 1 0 0.970182 -1.224776 -1.290487 16 1 0 1.727202 0.310705 -1.764169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080456 0.000000 3 H 1.080533 1.776275 0.000000 4 C 1.461020 2.143815 2.151003 0.000000 5 H 2.174289 3.057572 2.447786 1.075694 0.000000 6 C 2.430929 2.703376 3.353367 1.334078 2.084540 7 H 2.706631 2.553715 3.732108 2.104487 3.047557 8 H 3.414514 3.768469 4.249149 2.106377 2.428334 9 C 3.152725 3.530001 4.083955 2.763753 3.297264 10 H 3.352565 3.997717 4.118495 2.712199 2.881200 11 H 4.009725 4.206020 5.010037 3.492779 4.074761 12 C 2.595782 2.811103 3.483045 2.879320 3.584845 13 H 3.126638 2.962405 4.041678 3.584845 4.441258 14 C 1.789616 2.312170 2.333057 2.595782 3.126638 15 H 2.312170 3.131846 2.557517 2.811103 2.962405 16 H 2.333057 2.557517 2.609927 3.483045 4.041678 6 7 8 9 10 6 C 0.000000 7 H 1.071100 0.000000 8 H 1.074266 1.813513 0.000000 9 C 2.252597 2.442669 2.601947 0.000000 10 H 2.442669 3.022255 2.532566 1.071100 0.000000 11 H 2.601947 2.532566 2.699390 1.074266 1.813513 12 C 2.763753 2.712199 3.492779 1.334078 2.104487 13 H 3.297264 2.881200 4.074761 2.084540 3.047557 14 C 3.152725 3.352565 4.009725 2.430929 2.706631 15 H 3.530001 3.997717 4.206020 2.703376 2.553715 16 H 4.083955 4.118495 5.010037 3.353367 3.732108 11 12 13 14 15 11 H 0.000000 12 C 2.106377 0.000000 13 H 2.428334 1.075694 0.000000 14 C 3.414514 1.461020 2.174289 0.000000 15 H 3.768469 2.143815 3.057572 1.080456 0.000000 16 H 4.249149 2.151003 2.447786 1.080533 1.776275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761514 4.0111459 2.4573499 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 231.6403445355 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000003 0.000000 -0.000001 Rot= 1.000000 0.000121 -0.000002 -0.000032 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) = -231.640980368 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= 4.26D-02 7.87D-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= 1.50D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-10 5.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 4.05D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.004776346 -0.002296403 -0.031762631 2 1 -0.000040765 -0.000420202 -0.000427946 3 1 -0.000423933 0.000252504 -0.000734176 4 6 -0.003796477 -0.001735619 0.000290874 5 1 0.000177474 0.000050076 0.000563906 6 6 0.008851210 0.002733136 0.032477224 7 1 0.000008724 -0.000682834 -0.000575492 8 1 0.000530348 0.000237913 0.002256776 9 6 -0.008554037 -0.002737327 -0.032556403 10 1 0.000311838 0.000678313 0.000490078 11 1 -0.000669112 -0.000235956 -0.002219803 12 6 -0.003390838 0.001836977 0.001624174 13 1 -0.000127967 -0.000050774 -0.000577097 14 6 0.011720264 0.002198478 0.029912434 15 1 0.000188611 0.000418117 0.000388552 16 1 -0.000008994 -0.000246399 0.000849528 ------------------------------------------------------------------- Cartesian Forces: Max 0.032556403 RMS 0.009580297 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= -0.0033187375 Current lowest Hessian eigenvalue = 0.0004373061 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011630 at pt 45 Maximum DWI gradient std dev = 0.006453047 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57132 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407939 0.116206 0.517313 2 1 0 1.514666 1.186975 0.623672 3 1 0 2.363934 -0.366642 0.666212 4 6 0 0.318220 -0.446775 1.331235 5 1 0 0.399023 -1.482704 1.609475 6 6 0 -0.860205 0.162473 1.410178 7 1 0 -0.970038 1.208828 1.210973 8 1 0 -1.722075 -0.321902 1.830243 9 6 0 -1.451675 -0.129870 -0.794181 10 1 0 -1.475359 -1.174342 -0.559401 11 1 0 -2.395202 0.379966 -0.733201 12 6 0 -0.374577 0.447570 -1.316218 13 1 0 -0.415658 1.482938 -1.605043 14 6 0 0.960378 -0.149605 -1.148347 15 1 0 0.971814 -1.222040 -1.286190 16 1 0 1.727938 0.308937 -1.756484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081318 0.000000 3 H 1.081313 1.771099 0.000000 4 C 1.472041 2.145057 2.152584 0.000000 5 H 2.183401 3.056739 2.448717 1.075683 0.000000 6 C 2.437996 2.703370 3.350898 1.328948 2.081341 7 H 2.707353 2.553263 3.727497 2.101213 3.045894 8 H 3.422384 3.769485 4.248816 2.104141 2.428014 9 C 3.155624 3.541690 4.092393 2.783945 3.321566 10 H 3.337399 3.989452 4.110313 2.705694 2.883126 11 H 4.012137 4.216567 5.016488 3.508284 4.094553 12 C 2.578566 2.806979 3.477414 2.879033 3.589442 13 H 3.114138 2.963260 4.038028 3.589442 4.448804 14 C 1.745104 2.287735 2.304278 2.578566 3.114138 15 H 2.287735 3.121796 2.545894 2.806979 2.963260 16 H 2.304278 2.545894 2.594292 3.477414 4.038028 6 7 8 9 10 6 C 0.000000 7 H 1.070796 0.000000 8 H 1.074195 1.814439 0.000000 9 C 2.300978 2.458603 2.645296 0.000000 10 H 2.458603 3.011490 2.549102 1.070796 0.000000 11 H 2.645296 2.549102 2.741708 1.074195 1.814439 12 C 2.783945 2.705694 3.508284 1.328948 2.101213 13 H 3.321566 2.883126 4.094553 2.081341 3.045894 14 C 3.155624 3.337399 4.012137 2.437996 2.707353 15 H 3.541690 3.989452 4.216567 2.703370 2.553263 16 H 4.092393 4.110313 5.016488 3.350898 3.727497 11 12 13 14 15 11 H 0.000000 12 C 2.104141 0.000000 13 H 2.428014 1.075683 0.000000 14 C 3.422384 1.472041 2.183401 0.000000 15 H 3.769485 2.145057 3.056739 1.081318 0.000000 16 H 4.248816 2.152584 2.448717 1.081313 1.771099 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718347 3.9980611 2.4507379 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 231.5771998456 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000016 0.000000 -0.000004 Rot= 1.000000 0.000147 -0.000002 -0.000039 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) = -231.646987733 A.U. after 11 cycles NFock= 11 Conv=0.19D-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= 4.29D-02 7.11D-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= 1.45D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 9.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 3.00D-07. 28 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= 2.08D-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 -0.004999976 -0.002356328 -0.028449136 2 1 -0.000169881 -0.000393157 -0.000673676 3 1 -0.000420316 0.000209855 -0.000912157 4 6 -0.002456737 -0.001794443 -0.000214430 5 1 0.000341490 0.000073128 0.000602814 6 6 0.008207504 0.002819333 0.031636355 7 1 -0.000015612 -0.000623610 -0.000182462 8 1 0.000733990 0.000335871 0.002864714 9 6 -0.008696135 -0.002812442 -0.031506158 10 1 0.000093654 0.000622509 0.000161668 11 1 -0.000797554 -0.000334975 -0.002847777 12 6 -0.001976254 0.001856959 0.001395593 13 1 -0.000005715 -0.000077863 -0.000692280 14 6 0.009879541 0.002287515 0.027148982 15 1 0.000198192 0.000392758 0.000666132 16 1 0.000083808 -0.000205109 0.001001819 ------------------------------------------------------------------- Cartesian Forces: Max 0.031636355 RMS 0.008983395 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 = 0.005514776 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88551 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404050 0.114427 0.496858 2 1 0 1.512737 1.184213 0.617177 3 1 0 2.360593 -0.364996 0.657611 4 6 0 0.316678 -0.448104 1.330977 5 1 0 0.402816 -1.481995 1.615165 6 6 0 -0.853973 0.164452 1.434216 7 1 0 -0.970430 1.204946 1.210580 8 1 0 -1.714404 -0.318561 1.858769 9 6 0 -1.458282 -0.131844 -0.818119 10 1 0 -1.475402 -1.170454 -0.558893 11 1 0 -2.402830 0.376624 -0.761739 12 6 0 -0.375751 0.448937 -1.315237 13 1 0 -0.415218 1.482170 -1.611860 14 6 0 0.967229 -0.147868 -1.128681 15 1 0 0.973444 -1.219274 -1.279616 16 1 0 1.729276 0.307319 -1.747350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082003 0.000000 3 H 1.081971 1.766506 0.000000 4 C 1.481409 2.145815 2.153582 0.000000 5 H 2.191265 3.055580 2.448976 1.075692 0.000000 6 C 2.445365 2.703475 3.349158 1.325257 2.079194 7 H 2.708650 2.553169 3.723735 2.098503 3.044527 8 H 3.430311 3.770188 4.248592 2.102532 2.428074 9 C 3.159551 3.552328 4.100725 2.805195 3.347755 10 H 3.325172 3.982030 4.104083 2.702766 2.889859 11 H 4.018103 4.229099 5.025411 3.529215 4.120168 12 C 2.561889 2.800222 3.470186 2.878643 3.594707 13 H 3.102765 2.962161 4.033317 3.594707 4.457482 14 C 1.703523 2.262751 2.275840 2.561889 3.102765 15 H 2.262751 3.108924 2.531170 2.800222 2.962161 16 H 2.275840 2.531170 2.575735 3.470186 4.033317 6 7 8 9 10 6 C 0.000000 7 H 1.070608 0.000000 8 H 1.074192 1.815136 0.000000 9 C 2.350743 2.478029 2.695588 0.000000 10 H 2.478029 3.004755 2.574477 1.070608 0.000000 11 H 2.695588 2.574477 2.797190 1.074192 1.815136 12 C 2.805195 2.702766 3.529215 1.325257 2.098503 13 H 3.347755 2.889859 4.120168 2.079194 3.044527 14 C 3.159551 3.325172 4.018103 2.445365 2.708650 15 H 3.552328 3.982030 4.229099 2.703475 2.553169 16 H 4.100725 4.104083 5.025411 3.349158 3.723735 11 12 13 14 15 11 H 0.000000 12 C 2.102532 0.000000 13 H 2.428074 1.075692 0.000000 14 C 3.430311 1.481409 2.191265 0.000000 15 H 3.770188 2.145815 3.055580 1.082003 0.000000 16 H 4.248592 2.153582 2.448976 1.081971 1.766506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685094 3.9791818 2.4423468 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 231.4851368412 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000031 0.000000 -0.000008 Rot= 1.000000 0.000169 -0.000002 -0.000045 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) = -231.652562008 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= 4.31D-02 6.44D-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 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 9.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.72D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.004815736 -0.002064517 -0.023348522 2 1 -0.000260579 -0.000323383 -0.000756857 3 1 -0.000380846 0.000177411 -0.000937078 4 6 -0.001322508 -0.001687939 -0.000454847 5 1 0.000475754 0.000098036 0.000604252 6 6 0.007615762 0.002646667 0.029728895 7 1 -0.000047598 -0.000543324 0.000207154 8 1 0.000937780 0.000399686 0.003290050 9 6 -0.008255752 -0.002637641 -0.029558370 10 1 -0.000130019 0.000545829 -0.000159828 11 1 -0.000834129 -0.000401148 -0.003317667 12 6 -0.000875993 0.001718943 0.001040634 13 1 0.000109331 -0.000106287 -0.000760147 14 6 0.007494158 0.002026745 0.022634860 15 1 0.000159093 0.000324814 0.000783897 16 1 0.000131283 -0.000173892 0.001003574 ------------------------------------------------------------------- Cartesian Forces: Max 0.029728895 RMS 0.008012565 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 = 0.005025605 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 = 2.19964 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400026 0.112830 0.478873 2 1 0 1.509814 1.181777 0.609805 3 1 0 2.357259 -0.363336 0.648503 4 6 0 0.315883 -0.449464 1.330622 5 1 0 0.408204 -1.481003 1.621428 6 6 0 -0.847503 0.166480 1.459200 7 1 0 -0.971128 1.201179 1.213986 8 1 0 -1.703957 -0.314470 1.894120 9 6 0 -1.465155 -0.133866 -0.842996 10 1 0 -1.477602 -1.166646 -0.561526 11 1 0 -2.411466 0.372508 -0.797572 12 6 0 -0.376228 0.450315 -1.314543 13 1 0 -0.413688 1.481080 -1.619967 14 6 0 0.972729 -0.146291 -1.111090 15 1 0 0.974642 -1.216814 -1.271784 16 1 0 1.730873 0.305684 -1.737779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082518 0.000000 3 H 1.082498 1.762679 0.000000 4 C 1.488965 2.146159 2.154047 0.000000 5 H 2.197600 3.054066 2.448382 1.075715 0.000000 6 C 2.452613 2.703562 3.347900 1.322644 2.077816 7 H 2.710585 2.553524 3.720973 2.096336 3.043462 8 H 3.438055 3.770484 4.248226 2.101311 2.428247 9 C 3.165037 3.562582 4.109510 2.827775 3.376038 10 H 3.316660 3.976401 4.100687 2.703916 2.901788 11 H 4.027930 4.244062 5.037195 3.555739 4.151819 12 C 2.546628 2.792007 3.462301 2.878457 3.600728 13 H 3.093023 2.959953 4.028147 3.600728 4.467222 14 C 1.666646 2.239130 2.249488 2.546628 3.093023 15 H 2.239130 3.095162 2.515463 2.792007 2.959953 16 H 2.249488 2.515463 2.556225 3.462301 4.028147 6 7 8 9 10 6 C 0.000000 7 H 1.070520 0.000000 8 H 1.074235 1.815713 0.000000 9 C 2.402458 2.501516 2.753442 0.000000 10 H 2.501516 3.002592 2.609145 1.070520 0.000000 11 H 2.753442 2.609145 2.866655 1.074235 1.815713 12 C 2.827775 2.703916 3.555739 1.322644 2.096336 13 H 3.376038 2.901788 4.151819 2.077816 3.043462 14 C 3.165037 3.316660 4.027930 2.452613 2.710585 15 H 3.562582 3.976401 4.244062 2.703562 2.553524 16 H 4.109510 4.100687 5.037195 3.347900 3.720973 11 12 13 14 15 11 H 0.000000 12 C 2.101311 0.000000 13 H 2.428247 1.075715 0.000000 14 C 3.438055 1.488965 2.197600 0.000000 15 H 3.770484 2.146159 3.054066 1.082518 0.000000 16 H 4.248226 2.154047 2.448382 1.082498 1.762679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668623 3.9522704 2.4315896 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 231.3433451263 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000048 -0.000001 -0.000013 Rot= 1.000000 0.000186 -0.000003 -0.000050 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) = -231.657538010 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= 4.34D-02 5.86D-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= 1.38D-03 9.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 9.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 4.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 4.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 2.89D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.004267888 -0.001494272 -0.017353529 2 1 -0.000309449 -0.000226570 -0.000685736 3 1 -0.000315436 0.000163558 -0.000809528 4 6 -0.000455106 -0.001475220 -0.000321163 5 1 0.000562223 0.000117169 0.000577010 6 6 0.007106342 0.002272010 0.027228863 7 1 -0.000075491 -0.000455787 0.000545024 8 1 0.001119635 0.000423556 0.003483273 9 6 -0.007443880 -0.002267250 -0.027138925 10 1 -0.000324593 0.000461429 -0.000438422 11 1 -0.000773199 -0.000428442 -0.003575580 12 6 -0.000195996 0.001484402 0.000494648 13 1 0.000197354 -0.000127881 -0.000779398 14 6 0.004971784 0.001484346 0.017165977 15 1 0.000078789 0.000229822 0.000747194 16 1 0.000124910 -0.000160871 0.000860294 ------------------------------------------------------------------- Cartesian Forces: Max 0.027228863 RMS 0.006883830 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 = 0.000004338 at pt 33 Maximum DWI gradient std dev = 0.004926744 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51368 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396086 0.111654 0.464273 2 1 0 1.506045 1.179996 0.602778 3 1 0 2.354167 -0.361424 0.640193 4 6 0 0.315772 -0.450804 1.330529 5 1 0 0.415092 -1.479754 1.628215 6 6 0 -0.840576 0.168431 1.485246 7 1 0 -0.972119 1.197581 1.221523 8 1 0 -1.690426 -0.309934 1.935849 9 6 0 -1.472158 -0.135815 -0.869022 10 1 0 -1.482116 -1.162970 -0.567596 11 1 0 -2.420613 0.367910 -0.840470 12 6 0 -0.376243 0.451657 -1.314417 13 1 0 -0.411124 1.479698 -1.629272 14 6 0 0.976607 -0.145115 -1.096473 15 1 0 0.974917 -1.214984 -1.263826 16 1 0 1.732276 0.303795 -1.729019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082880 0.000000 3 H 1.082899 1.759740 0.000000 4 C 1.494603 2.146132 2.153975 0.000000 5 H 2.202201 3.052208 2.446806 1.075741 0.000000 6 C 2.459322 2.703451 3.346826 1.320807 2.076934 7 H 2.713127 2.554301 3.719223 2.094688 3.042676 8 H 3.445262 3.770199 4.247365 2.100259 2.428235 9 C 3.172655 3.573129 4.119392 2.852005 3.406476 10 H 3.312622 3.973459 4.101012 2.709697 2.919133 11 H 4.041684 4.261583 5.052010 3.587663 4.189211 12 C 2.533868 2.783724 3.454958 2.879072 3.607720 13 H 3.085528 2.957602 4.023312 3.607720 4.477970 14 C 1.636405 2.218936 2.227211 2.533868 3.085528 15 H 2.218936 3.082570 2.501236 2.783724 2.957602 16 H 2.227211 2.501236 2.538194 3.454958 4.023312 6 7 8 9 10 6 C 0.000000 7 H 1.070515 0.000000 8 H 1.074300 1.816268 0.000000 9 C 2.456428 2.529498 2.818734 0.000000 10 H 2.529498 3.005535 2.652979 1.070515 0.000000 11 H 2.818734 2.652979 2.949676 1.074300 1.816268 12 C 2.852005 2.709697 3.587663 1.320807 2.094688 13 H 3.406476 2.919133 4.189211 2.076934 3.042676 14 C 3.172654 3.312622 4.041684 2.459322 2.713127 15 H 3.573129 3.973459 4.261583 2.703451 2.554301 16 H 4.119392 4.101012 5.052010 3.346826 3.719223 11 12 13 14 15 11 H 0.000000 12 C 2.100259 0.000000 13 H 2.428235 1.075741 0.000000 14 C 3.445262 1.494603 2.202201 0.000000 15 H 3.770199 2.146132 3.052208 1.082880 0.000000 16 H 4.247365 2.153975 2.446806 1.082899 1.759740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674582 3.9152058 2.4178356 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 231.1248874988 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000064 -0.000001 -0.000017 Rot= 1.000000 0.000193 -0.000003 -0.000051 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) = -231.661869750 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= 4.36D-02 5.40D-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= 1.35D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 9.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 3.09D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.003514728 -0.000808178 -0.011528392 2 1 -0.000325627 -0.000124790 -0.000518834 3 1 -0.000239235 0.000168658 -0.000585928 4 6 0.000169233 -0.001219577 0.000195281 5 1 0.000595055 0.000123382 0.000531814 6 6 0.006629621 0.001771425 0.024480815 7 1 -0.000087867 -0.000369554 0.000804179 8 1 0.001252629 0.000410136 0.003433952 9 6 -0.006476955 -0.001773578 -0.024521491 10 1 -0.000466520 0.000377372 -0.000656464 11 1 -0.000632994 -0.000418875 -0.003599053 12 6 0.000081702 0.001216038 -0.000262142 13 1 0.000248142 -0.000135273 -0.000756483 14 6 0.002708881 0.000819543 0.011743108 15 1 -0.000020948 0.000129678 0.000611179 16 1 0.000079611 -0.000166407 0.000628459 ------------------------------------------------------------------- Cartesian Forces: Max 0.024521491 RMS 0.005808244 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 = 0.000002424 at pt 33 Maximum DWI gradient std dev = 0.005025141 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 = 2.82760 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392422 0.111079 0.453602 2 1 0 1.501570 1.179092 0.597089 3 1 0 2.351517 -0.358998 0.633797 4 6 0 0.316307 -0.452076 1.331169 5 1 0 0.423181 -1.478373 1.635416 6 6 0 -0.833118 0.170150 1.512171 7 1 0 -0.973242 1.194217 1.233262 8 1 0 -1.673961 -0.305385 1.982375 9 6 0 -1.479131 -0.137541 -0.896077 10 1 0 -1.488842 -1.159495 -0.577244 11 1 0 -2.429601 0.363255 -0.888988 12 6 0 -0.376063 0.452919 -1.315247 13 1 0 -0.407729 1.478155 -1.639533 14 6 0 0.978753 -0.144518 -1.085398 15 1 0 0.973891 -1.214002 -1.256671 16 1 0 1.733096 0.301395 -1.722136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.083193 1.757691 0.000000 4 C 1.498429 2.145794 2.153386 0.000000 5 H 2.205100 3.050109 2.444324 1.075766 0.000000 6 C 2.465174 2.702981 3.345660 1.319509 2.076320 7 H 2.716141 2.555316 3.718314 2.093515 3.042114 8 H 3.451564 3.769176 4.245705 2.099227 2.427816 9 C 3.182650 3.584361 4.130789 2.878047 3.438761 10 H 3.313409 3.973740 4.105578 2.720486 2.941662 11 H 4.058818 4.281136 5.069479 3.624069 4.231144 12 C 2.524524 2.776664 3.449302 2.881305 3.615950 13 H 3.080691 2.955899 4.019528 3.615950 4.489628 14 C 1.613993 2.203643 2.210456 2.524524 3.080691 15 H 2.203643 3.072746 2.490533 2.776664 2.955899 16 H 2.210456 2.490533 2.523684 3.449302 4.019528 6 7 8 9 10 6 C 0.000000 7 H 1.070578 0.000000 8 H 1.074356 1.816860 0.000000 9 C 2.512303 2.561949 2.889916 0.000000 10 H 2.561949 3.013923 2.704704 1.070578 0.000000 11 H 2.889916 2.704704 3.043484 1.074356 1.816860 12 C 2.878047 2.720486 3.624069 1.319509 2.093515 13 H 3.438761 2.941662 4.231144 2.076320 3.042114 14 C 3.182649 3.313409 4.058818 2.465174 2.716141 15 H 3.584361 3.973740 4.281136 2.702981 2.555316 16 H 4.130789 4.105578 5.069479 3.345660 3.718314 11 12 13 14 15 11 H 0.000000 12 C 2.099227 0.000000 13 H 2.427816 1.075766 0.000000 14 C 3.451564 1.498429 2.205100 0.000000 15 H 3.769176 2.145794 3.050109 1.083122 0.000000 16 H 4.245705 2.153386 2.444324 1.083193 1.757691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705986 3.8672769 2.4007983 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 230.8102272152 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000077 -0.000001 -0.000021 Rot= 1.000000 0.000187 -0.000003 -0.000050 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) = -231.665612094 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= 4.38D-02 5.20D-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= 1.33D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 3.23D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.002785508 -0.000192552 -0.006869672 2 1 -0.000323686 -0.000040052 -0.000337416 3 1 -0.000169522 0.000186552 -0.000355380 4 6 0.000605270 -0.000973250 0.000965021 5 1 0.000582217 0.000114033 0.000479967 6 6 0.006136468 0.001231778 0.021742990 7 1 -0.000079183 -0.000290903 0.000973171 8 1 0.001310390 0.000366611 0.003182922 9 6 -0.005528336 -0.001240355 -0.021905025 10 1 -0.000545131 0.000299708 -0.000806824 11 1 -0.000456882 -0.000378648 -0.003410337 12 6 0.000070363 0.000963722 -0.001145043 13 1 0.000263050 -0.000125953 -0.000705188 14 6 0.001007343 0.000217629 0.007343460 15 1 -0.000111748 0.000046192 0.000453437 16 1 0.000024893 -0.000184513 0.000393916 ------------------------------------------------------------------- Cartesian Forces: Max 0.021905025 RMS 0.004929407 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 = 0.000000846 at pt 33 Maximum DWI gradient std dev = 0.005249601 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14151 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389074 0.111138 0.446560 2 1 0 1.496486 1.179082 0.593057 3 1 0 2.349378 -0.355855 0.629638 4 6 0 0.317452 -0.453250 1.332958 5 1 0 0.432049 -1.477036 1.642881 6 6 0 -0.825207 0.171496 1.539558 7 1 0 -0.974222 1.191135 1.248831 8 1 0 -1.655272 -0.301279 2.031248 9 6 0 -1.485931 -0.138903 -0.923759 10 1 0 -1.497355 -1.156280 -0.590283 11 1 0 -2.437818 0.359002 -0.940651 12 6 0 -0.375930 0.454075 -1.317377 13 1 0 -0.403789 1.476637 -1.650411 14 6 0 0.979352 -0.144538 -1.077623 15 1 0 0.971488 -1.213886 -1.250644 16 1 0 1.733227 0.298280 -1.717442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.083413 1.756358 0.000000 4 C 1.500870 2.145246 2.152410 0.000000 5 H 2.206666 3.047969 2.441282 1.075789 0.000000 6 C 2.470086 2.702101 3.344255 1.318582 2.075819 7 H 2.719412 2.556283 3.717915 2.092726 3.041712 8 H 3.456786 3.767418 4.243196 2.098176 2.426962 9 C 3.194675 3.596196 4.143634 2.905818 3.472303 10 H 3.318564 3.977096 4.114152 2.736172 2.968587 11 H 4.078099 4.301574 5.088622 3.663409 4.275723 12 C 2.518793 2.771522 3.445890 2.885878 3.625623 13 H 3.078349 2.955119 4.017036 3.625623 4.502064 14 C 1.598867 2.193301 2.199174 2.518793 3.078349 15 H 2.193301 3.066130 2.484001 2.771522 2.955119 16 H 2.199174 2.484001 2.513229 3.445890 4.017036 6 7 8 9 10 6 C 0.000000 7 H 1.070697 0.000000 8 H 1.074376 1.817500 0.000000 9 C 2.569209 2.598268 2.964306 0.000000 10 H 2.598268 3.027601 2.761954 1.070697 0.000000 11 H 2.964306 2.761954 3.143331 1.074376 1.817500 12 C 2.905818 2.736172 3.663409 1.318582 2.092726 13 H 3.472303 2.968587 4.275723 2.075819 3.041712 14 C 3.194675 3.318564 4.078099 2.470086 2.719412 15 H 3.596196 3.977096 4.301574 2.702101 2.556283 16 H 4.143634 4.114152 5.088622 3.344255 3.717915 11 12 13 14 15 11 H 0.000000 12 C 2.098176 0.000000 13 H 2.426962 1.075789 0.000000 14 C 3.456786 1.500870 2.206666 0.000000 15 H 3.767418 2.145246 3.047969 1.083283 0.000000 16 H 4.243196 2.152410 2.441282 1.083413 1.756358 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762438 3.8100166 2.3808273 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 230.4020419284 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000087 -0.000001 -0.000023 Rot= 1.000000 0.000170 -0.000002 -0.000045 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) = -231.668864865 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= 4.41D-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= 1.34D-03 9.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 3.33D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.002249271 0.000249049 -0.003793903 2 1 -0.000316140 0.000017212 -0.000201495 3 1 -0.000117746 0.000208545 -0.000187172 4 6 0.000908762 -0.000765707 0.001758779 5 1 0.000542677 0.000093599 0.000429347 6 6 0.005621240 0.000733126 0.019181600 7 1 -0.000053573 -0.000225628 0.001056532 8 1 0.001284080 0.000302566 0.002816257 9 6 -0.004687710 -0.000746291 -0.019430337 10 1 -0.000566114 0.000234368 -0.000891417 11 1 -0.000295601 -0.000316506 -0.003079635 12 6 -0.000066828 0.000753833 -0.001983110 13 1 0.000254486 -0.000104841 -0.000641750 14 6 -0.000069458 -0.000216350 0.004411724 15 1 -0.000174331 -0.000010296 0.000332181 16 1 -0.000014472 -0.000206680 0.000222401 ------------------------------------------------------------------- Cartesian Forces: Max 0.019430337 RMS 0.004260539 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 = 0.005697677 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.45555 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385903 0.111752 0.442183 2 1 0 1.490803 1.179837 0.590321 3 1 0 2.347666 -0.351872 0.627206 4 6 0 0.319164 -0.454320 1.336082 5 1 0 0.441369 -1.475887 1.650480 6 6 0 -0.816967 0.172383 1.567047 7 1 0 -0.974795 1.188327 1.267559 8 1 0 -1.635279 -0.297953 2.080257 9 6 0 -1.492485 -0.139814 -0.951697 10 1 0 -1.507095 -1.153326 -0.606264 11 1 0 -2.444951 0.355494 -0.993086 12 6 0 -0.375971 0.455121 -1.320945 13 1 0 -0.399519 1.475297 -1.661631 14 6 0 0.978764 -0.145100 -1.072245 15 1 0 0.967902 -1.214511 -1.245438 16 1 0 1.732848 0.294327 -1.714452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083400 0.000000 3 H 1.083590 1.755480 0.000000 4 C 1.502473 2.144613 2.151237 0.000000 5 H 2.207425 3.046001 2.438127 1.075816 0.000000 6 C 2.474193 2.700881 3.342610 1.317913 2.075371 7 H 2.722711 2.556931 3.717662 2.092203 3.041411 8 H 3.461024 3.765125 4.240061 2.097164 2.425841 9 C 3.208006 3.608227 4.157482 2.935118 3.506595 10 H 3.327026 3.982820 4.125888 2.756182 2.998908 11 H 4.098153 4.321675 5.108316 3.704208 4.321255 12 C 2.516093 2.768212 3.444522 2.893110 3.636785 13 H 3.077827 2.954978 4.015513 3.636785 4.515158 14 C 1.589097 2.186725 2.191981 2.516093 3.077827 15 H 2.186725 3.062081 2.480865 2.768212 2.954978 16 H 2.191981 2.480865 2.505781 3.444522 4.015513 6 7 8 9 10 6 C 0.000000 7 H 1.070861 0.000000 8 H 1.074354 1.818170 0.000000 9 C 2.626378 2.637624 3.039431 0.000000 10 H 2.637624 3.045963 2.822319 1.070861 0.000000 11 H 3.039431 2.822319 3.244688 1.074354 1.818170 12 C 2.935118 2.756182 3.704208 1.317913 2.092203 13 H 3.506595 2.998908 4.321255 2.075371 3.041411 14 C 3.208006 3.327026 4.098153 2.474193 2.722711 15 H 3.608227 3.982820 4.321675 2.700881 2.556931 16 H 4.157482 4.125888 5.108316 3.342610 3.717662 11 12 13 14 15 11 H 0.000000 12 C 2.097164 0.000000 13 H 2.425841 1.075816 0.000000 14 C 3.461024 1.502473 2.207425 0.000000 15 H 3.765125 2.144613 3.046001 1.083400 0.000000 16 H 4.240061 2.151237 2.438127 1.083590 1.755480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841769 3.7462822 2.3586988 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 229.9226089679 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000097 -0.000001 -0.000026 Rot= 1.000000 0.000147 -0.000002 -0.000039 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) = -231.671716164 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= 4.42D-02 5.13D-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= 1.38D-03 9.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 9.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 4.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.38D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.27D-08. 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 -0.001932036 0.000528755 -0.002041873 2 1 -0.000309462 0.000051288 -0.000124490 3 1 -0.000084948 0.000228772 -0.000094998 4 6 0.001115919 -0.000601323 0.002380125 5 1 0.000495068 0.000070361 0.000381451 6 6 0.005109384 0.000320080 0.016862114 7 1 -0.000021321 -0.000176434 0.001072621 8 1 0.001193740 0.000229898 0.002421468 9 6 -0.003966756 -0.000336194 -0.017166564 10 1 -0.000547448 0.000184455 -0.000921074 11 1 -0.000175620 -0.000244256 -0.002692745 12 6 -0.000200643 0.000588416 -0.002623999 13 1 0.000237645 -0.000080694 -0.000576682 14 6 -0.000673355 -0.000492013 0.002736075 15 1 -0.000207746 -0.000043994 0.000262299 16 1 -0.000032420 -0.000227117 0.000126271 ------------------------------------------------------------------- Cartesian Forces: Max 0.017166564 RMS 0.003736610 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 = 0.006135195 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 = 3.76972 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382707 0.112840 0.439481 2 1 0 1.484448 1.181233 0.588279 3 1 0 2.346239 -0.346968 0.625730 4 6 0 0.321402 -0.455292 1.340481 5 1 0 0.451003 -1.474988 1.658093 6 6 0 -0.808486 0.172781 1.594446 7 1 0 -0.974808 1.185732 1.288777 8 1 0 -1.614709 -0.295586 2.128080 9 6 0 -1.498773 -0.140243 -0.979681 10 1 0 -1.517593 -1.150583 -0.624681 11 1 0 -2.450969 0.352922 -1.044787 12 6 0 -0.376194 0.456065 -1.325882 13 1 0 -0.394976 1.474198 -1.673021 14 6 0 0.977309 -0.146122 -1.068303 15 1 0 0.963371 -1.215753 -1.240497 16 1 0 1.732216 0.289452 -1.712427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083492 0.000000 3 H 1.083746 1.754846 0.000000 4 C 1.503644 2.143991 2.150015 0.000000 5 H 2.207779 3.044343 2.435184 1.075850 0.000000 6 C 2.477674 2.699425 3.340784 1.317430 2.074972 7 H 2.725853 2.557080 3.717277 2.091839 3.041178 8 H 3.464489 3.762547 4.236603 2.096270 2.424674 9 C 3.221955 3.620001 4.171833 2.965711 3.541330 10 H 3.337727 3.990099 4.139869 2.779783 3.031776 11 H 4.117981 4.340566 5.127736 3.745498 4.366722 12 C 2.515560 2.766202 3.444603 2.902879 3.649292 13 H 3.078331 2.954919 4.014370 3.649292 4.528764 14 C 1.582663 2.182505 2.187249 2.515560 3.078331 15 H 2.182505 3.059655 2.479902 2.766202 2.954919 16 H 2.187249 2.479902 2.499807 3.444603 4.014370 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 2.683395 2.679300 3.113800 0.000000 10 H 2.679300 3.068273 2.884119 1.071058 0.000000 11 H 3.113800 2.884119 3.344695 1.074304 1.818848 12 C 2.965711 2.779783 3.745498 1.317430 2.091839 13 H 3.541330 3.031776 4.366722 2.074972 3.041178 14 C 3.221955 3.337727 4.117981 2.477674 2.725853 15 H 3.620001 3.990099 4.340566 2.699425 2.557080 16 H 4.171833 4.139869 5.127736 3.340784 3.717277 11 12 13 14 15 11 H 0.000000 12 C 2.096270 0.000000 13 H 2.424674 1.075850 0.000000 14 C 3.464489 1.503644 2.207779 0.000000 15 H 3.762547 2.143991 3.044343 1.083492 0.000000 16 H 4.236603 2.150015 2.435184 1.083746 1.754846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942281 3.6788150 2.3352238 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 229.3992600411 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000108 -0.000002 -0.000029 Rot= 1.000000 0.000125 -0.000002 -0.000033 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) = -231.674226936 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= 4.44D-02 5.12D-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= 1.42D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 9.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 4.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 3.41D-07. 22 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= 2.22D-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 -0.001766883 0.000708702 -0.001116533 2 1 -0.000305548 0.000071616 -0.000090054 3 1 -0.000066054 0.000245972 -0.000055019 4 6 0.001243438 -0.000471046 0.002748713 5 1 0.000448992 0.000050132 0.000334079 6 6 0.004623838 -0.000000251 0.014787879 7 1 0.000008680 -0.000141453 0.001044240 8 1 0.001072822 0.000159482 0.002052188 9 6 -0.003347438 -0.000017749 -0.015127973 10 1 -0.000508237 0.000148498 -0.000911134 11 1 -0.000094902 -0.000173273 -0.002312753 12 6 -0.000276870 0.000457415 -0.003006254 13 1 0.000221793 -0.000059591 -0.000512809 14 6 -0.000995230 -0.000669750 0.001852493 15 1 -0.000222019 -0.000064177 0.000230623 16 1 -0.000036380 -0.000244527 0.000082312 ------------------------------------------------------------------- Cartesian Forces: Max 0.015127973 RMS 0.003299268 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 = 0.006333663 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.08397 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379322 0.114375 0.437765 2 1 0 1.477298 1.183218 0.586438 3 1 0 2.344977 -0.341041 0.624648 4 6 0 0.324119 -0.456173 1.345950 5 1 0 0.460919 -1.474347 1.665562 6 6 0 -0.799811 0.172693 1.621671 7 1 0 -0.974217 1.183285 1.311965 8 1 0 -1.593986 -0.294259 2.174155 9 6 0 -1.504793 -0.140192 -1.007614 10 1 0 -1.528552 -1.147990 -0.645107 11 1 0 -2.455957 0.351373 -1.095055 12 6 0 -0.376536 0.456912 -1.331984 13 1 0 -0.390111 1.473348 -1.684429 14 6 0 0.975187 -0.147579 -1.065120 15 1 0 0.958035 -1.217562 -1.235328 16 1 0 1.731504 0.283553 -1.710820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.083891 1.754336 0.000000 4 C 1.504586 2.143429 2.148814 0.000000 5 H 2.207937 3.043056 2.432603 1.075892 0.000000 6 C 2.480657 2.697795 3.338813 1.317085 2.074634 7 H 2.728725 2.556622 3.716587 2.091567 3.040995 8 H 3.467362 3.759864 4.233036 2.095535 2.423615 9 C 3.236053 3.631154 4.186328 2.997336 3.576291 10 H 3.349911 3.998295 4.155439 2.806298 3.066544 11 H 4.137036 4.357738 5.146434 3.786748 4.411624 12 C 2.516422 2.764880 3.445544 2.914785 3.662837 13 H 3.079189 2.954357 4.013047 3.662837 4.542642 14 C 1.578166 2.179629 2.183820 2.516422 3.079189 15 H 2.179629 3.058139 2.480204 2.764880 2.954357 16 H 2.183820 2.480204 2.494169 3.445544 4.013047 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819512 0.000000 9 C 2.740079 2.722783 3.186745 0.000000 10 H 2.722783 3.093907 2.946418 1.071276 0.000000 11 H 3.186745 2.946418 3.442030 1.074242 1.819512 12 C 2.997336 2.806298 3.786748 1.317085 2.091567 13 H 3.576291 3.066544 4.411624 2.074634 3.040995 14 C 3.236053 3.349911 4.137036 2.480657 2.728725 15 H 3.631154 3.998295 4.357738 2.697795 2.556622 16 H 4.186328 4.155439 5.146434 3.338813 3.716587 11 12 13 14 15 11 H 0.000000 12 C 2.095535 0.000000 13 H 2.423615 1.075892 0.000000 14 C 3.467362 1.504586 2.207937 0.000000 15 H 3.759864 2.143429 3.043056 1.083572 0.000000 16 H 4.233036 2.148814 2.432603 1.083891 1.754336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063159 3.6096583 2.3110569 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 228.8548051364 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000116 -0.000002 -0.000031 Rot= 1.000000 0.000105 -0.000001 -0.000028 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) = -231.676440615 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= 4.45D-02 5.11D-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= 1.46D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 9.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 5.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 3.42D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.001675047 0.000840181 -0.000629250 2 1 -0.000304204 0.000084998 -0.000078489 3 1 -0.000055431 0.000261210 -0.000039746 4 6 0.001301119 -0.000364274 0.002878842 5 1 0.000406232 0.000034493 0.000285185 6 6 0.004173526 -0.000238783 0.012942913 7 1 0.000032310 -0.000116725 0.000990817 8 1 0.000947096 0.000097480 0.001728885 9 6 -0.002813779 0.000219607 -0.013305215 10 1 -0.000461822 0.000122782 -0.000876374 11 1 -0.000041447 -0.000110252 -0.001970194 12 6 -0.000294403 0.000350077 -0.003147080 13 1 0.000209452 -0.000043175 -0.000449233 14 6 -0.001161476 -0.000800179 0.001385037 15 1 -0.000226959 -0.000077507 0.000220016 16 1 -0.000035168 -0.000259932 0.000063885 ------------------------------------------------------------------- Cartesian Forces: Max 0.013305215 RMS 0.002917859 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 = 0.006342817 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39826 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375654 0.116382 0.436638 2 1 0 1.469203 1.185811 0.584475 3 1 0 2.343812 -0.333950 0.623696 4 6 0 0.327256 -0.456961 1.352227 5 1 0 0.471094 -1.473952 1.672671 6 6 0 -0.790966 0.172135 1.648684 7 1 0 -0.973045 1.180940 1.336782 8 1 0 -1.573312 -0.294007 2.218336 9 6 0 -1.510546 -0.139678 -1.035450 10 1 0 -1.539820 -1.145502 -0.667233 11 1 0 -2.460016 0.350887 -1.143662 12 6 0 -0.376917 0.457662 -1.338995 13 1 0 -0.384835 1.472736 -1.695654 14 6 0 0.972514 -0.149497 -1.062304 15 1 0 0.951924 -1.219955 -1.229580 16 1 0 1.730780 0.276489 -1.709365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083644 0.000000 3 H 1.084029 1.753897 0.000000 4 C 1.505379 2.142939 2.147647 0.000000 5 H 2.207978 3.042159 2.430436 1.075938 0.000000 6 C 2.483225 2.696005 3.336698 1.316840 2.074361 7 H 2.731287 2.555497 3.715498 2.091349 3.040857 8 H 3.469764 3.757161 4.229459 2.094960 2.422729 9 C 3.250040 3.641426 4.200784 3.029717 3.611247 10 H 3.363164 4.006996 4.172255 2.835186 3.102709 11 H 4.155082 4.372907 5.164235 3.827658 4.455690 12 C 2.518105 2.763711 3.446908 2.928323 3.677008 13 H 3.079884 2.952757 4.011111 3.677008 4.556445 14 C 1.574814 2.177528 2.181072 2.518105 3.079884 15 H 2.177528 3.057137 2.481329 2.763711 2.952757 16 H 2.181072 2.481329 2.488296 3.446908 4.011111 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820145 0.000000 9 C 2.796354 2.767746 3.258048 0.000000 10 H 2.767746 3.122441 3.008766 1.071505 0.000000 11 H 3.258048 3.008766 3.536264 1.074177 1.820145 12 C 3.029717 2.835186 3.827658 1.316840 2.091349 13 H 3.611246 3.102709 4.455690 2.074361 3.040857 14 C 3.250040 3.363164 4.155082 2.483225 2.731287 15 H 3.641426 4.006995 4.372907 2.696005 2.555497 16 H 4.200784 4.172255 5.164235 3.336698 3.715498 11 12 13 14 15 11 H 0.000000 12 C 2.094960 0.000000 13 H 2.422729 1.075938 0.000000 14 C 3.469764 1.505379 2.207978 0.000000 15 H 3.757161 2.142939 3.042159 1.083644 0.000000 16 H 4.229459 2.147647 2.430436 1.084029 1.753897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203714 3.5402042 2.2866745 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 228.3052716834 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000120 -0.000002 -0.000032 Rot= 1.000000 0.000088 -0.000001 -0.000023 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) = -231.678392032 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= 4.46D-02 5.11D-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= 1.48D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 9.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 4.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 3.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.33D-08. 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 -0.001604048 0.000948648 -0.000361932 2 1 -0.000304300 0.000094464 -0.000077285 3 1 -0.000049215 0.000275298 -0.000032671 4 6 0.001299744 -0.000272923 0.002825862 5 1 0.000365654 0.000022798 0.000234368 6 6 0.003759028 -0.000410351 0.011308751 7 1 0.000049219 -0.000098666 0.000925940 8 1 0.000829307 0.000045652 0.001453508 9 6 -0.002355702 0.000390561 -0.011682665 10 1 -0.000415362 0.000103829 -0.000828382 11 1 -0.000005220 -0.000057273 -0.001673085 12 6 -0.000271645 0.000258424 -0.003099798 13 1 0.000199856 -0.000030773 -0.000385047 14 6 -0.001235756 -0.000908600 0.001118593 15 1 -0.000227891 -0.000086959 0.000219087 16 1 -0.000033669 -0.000274130 0.000054755 ------------------------------------------------------------------- Cartesian Forces: Max 0.011682665 RMS 0.002578660 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 = 0.006287559 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 = 4.71256 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371668 0.118914 0.435880 2 1 0 1.460018 1.189063 0.582193 3 1 0 2.342716 -0.325532 0.622810 4 6 0 0.330747 -0.457648 1.359049 5 1 0 0.481474 -1.473799 1.679156 6 6 0 -0.781966 0.171130 1.675464 7 1 0 -0.971336 1.178675 1.363031 8 1 0 -1.552769 -0.294860 2.260645 9 6 0 -1.516039 -0.138723 -1.063165 10 1 0 -1.551337 -1.143099 -0.690869 11 1 0 -2.463229 0.351495 -1.190589 12 6 0 -0.377266 0.458304 -1.346655 13 1 0 -0.379065 1.472355 -1.706442 14 6 0 0.969368 -0.151929 -1.059645 15 1 0 0.945009 -1.222980 -1.223008 16 1 0 1.730049 0.268096 -1.707992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083712 0.000000 3 H 1.084163 1.753512 0.000000 4 C 1.506049 2.142525 2.146513 0.000000 5 H 2.207922 3.041662 2.428704 1.075988 0.000000 6 C 2.485445 2.694053 3.334425 1.316667 2.074148 7 H 2.733563 2.553683 3.713961 2.091169 3.040759 8 H 3.471788 3.754479 4.225902 2.094519 2.422019 9 C 3.263796 3.650634 4.215139 3.062589 3.645931 10 H 3.377306 4.015958 4.190205 2.866051 3.139856 11 H 4.172041 4.385902 5.181109 3.868032 4.498712 12 C 2.520195 2.762258 3.448404 2.942972 3.691339 13 H 3.080002 2.949632 4.008230 3.691339 4.569751 14 C 1.572194 2.175919 2.178733 2.520195 3.080002 15 H 2.175919 3.056457 2.483152 2.762258 2.949632 16 H 2.178733 2.483152 2.482014 3.448404 4.008230 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 2.852185 2.814012 3.327677 0.000000 10 H 2.814012 3.153656 3.070984 1.071738 0.000000 11 H 3.327677 3.070984 3.627358 1.074113 1.820736 12 C 3.062589 2.866051 3.868032 1.316667 2.091169 13 H 3.645931 3.139856 4.498712 2.074148 3.040759 14 C 3.263796 3.377306 4.172041 2.485445 2.733563 15 H 3.650634 4.015958 4.385902 2.694053 2.553683 16 H 4.215139 4.190205 5.181109 3.334425 3.713961 11 12 13 14 15 11 H 0.000000 12 C 2.094519 0.000000 13 H 2.422019 1.075988 0.000000 14 C 3.471788 1.506049 2.207922 0.000000 15 H 3.754479 2.142525 3.041662 1.083712 0.000000 16 H 4.225902 2.146513 2.428704 1.084163 1.753512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362859 3.4713938 2.2624122 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 227.7611415373 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000117 -0.000002 -0.000031 Rot= 1.000000 0.000072 -0.000001 -0.000019 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) = -231.680111178 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= 4.47D-02 5.11D-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 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 9.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-10 4.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 3.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.35D-08. 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 -0.001529599 0.001041353 -0.000209668 2 1 -0.000304352 0.000100703 -0.000080273 3 1 -0.000045519 0.000287950 -0.000027172 4 6 0.001252143 -0.000191654 0.002650020 5 1 0.000326167 0.000014107 0.000182690 6 6 0.003379065 -0.000528467 0.009866741 7 1 0.000060771 -0.000084887 0.000857891 8 1 0.000723563 0.000003479 0.001221031 9 6 -0.001964678 0.000508521 -0.010243602 10 1 -0.000371855 0.000089274 -0.000775004 11 1 0.000019855 -0.000013963 -0.001419113 12 6 -0.000227580 0.000177205 -0.002923013 13 1 0.000191556 -0.000021408 -0.000320636 14 6 -0.001249392 -0.001002163 0.000950125 15 1 -0.000226614 -0.000093216 0.000221748 16 1 -0.000033533 -0.000286835 0.000048235 ------------------------------------------------------------------- Cartesian Forces: Max 0.010243602 RMS 0.002275242 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 = 0.006256998 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.02687 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367362 0.122032 0.435356 2 1 0 1.449620 1.193030 0.579456 3 1 0 2.341684 -0.315629 0.622016 4 6 0 0.334523 -0.458216 1.366176 5 1 0 0.491968 -1.473891 1.684734 6 6 0 -0.772827 0.169704 1.702004 7 1 0 -0.969124 1.176494 1.390619 8 1 0 -1.532395 -0.296843 2.301151 9 6 0 -1.521280 -0.137351 -1.090743 10 1 0 -1.563086 -1.140784 -0.715915 11 1 0 -2.465662 0.353225 -1.235876 12 6 0 -0.377523 0.458822 -1.354719 13 1 0 -0.372739 1.472209 -1.716503 14 6 0 0.965813 -0.154935 -1.057026 15 1 0 0.937250 -1.226690 -1.215434 16 1 0 1.729289 0.258218 -1.706719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.084293 1.753180 0.000000 4 C 1.506609 2.142191 2.145414 0.000000 5 H 2.207766 3.041579 2.427425 1.076041 0.000000 6 C 2.487383 2.691947 3.331981 1.316543 2.073983 7 H 2.735615 2.551192 3.711958 2.091022 3.040697 8 H 3.473505 3.751848 4.222361 2.094183 2.421458 9 C 3.277271 3.658650 4.229398 3.095708 3.680051 10 H 3.392293 4.025056 4.209296 2.898608 3.177629 11 H 4.187904 4.396605 5.197086 3.907704 4.540473 12 C 2.522383 2.760171 3.449832 2.958250 3.705357 13 H 3.079192 2.944547 4.004138 3.705357 4.582100 14 C 1.570081 2.174662 2.176700 2.522383 3.079192 15 H 2.174662 3.056010 2.485696 2.760171 2.944547 16 H 2.176700 2.485696 2.475345 3.449832 4.004138 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 2.907558 2.861507 3.395660 0.000000 10 H 2.861507 3.187484 3.133029 1.071970 0.000000 11 H 3.395660 3.133029 3.715392 1.074052 1.821281 12 C 3.095708 2.898608 3.907704 1.316543 2.091022 13 H 3.680051 3.177629 4.540473 2.073983 3.040697 14 C 3.277271 3.392293 4.187904 2.487383 2.735615 15 H 3.658650 4.025056 4.396605 2.691947 2.551192 16 H 4.229398 4.209296 5.197086 3.331981 3.711958 11 12 13 14 15 11 H 0.000000 12 C 2.094183 0.000000 13 H 2.421458 1.076041 0.000000 14 C 3.473505 1.506609 2.207766 0.000000 15 H 3.751848 2.142191 3.041579 1.083775 0.000000 16 H 4.222361 2.145414 2.427425 1.084293 1.753180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539132 3.4038822 2.2385124 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 227.2293078447 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000108 -0.000002 -0.000029 Rot= 1.000000 0.000058 -0.000001 -0.000015 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) = -231.681624677 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= 4.48D-02 5.12D-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= 1.52D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 9.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 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 -0.001444919 0.001116818 -0.000122784 2 1 -0.000302950 0.000103398 -0.000084527 3 1 -0.000043750 0.000298121 -0.000021706 4 6 0.001171379 -0.000117686 0.002402110 5 1 0.000287452 0.000007911 0.000132085 6 6 0.003032815 -0.000604010 0.008597949 7 1 0.000068652 -0.000074131 0.000791030 8 1 0.000630236 -0.000030106 0.001025152 9 6 -0.001631716 0.000584251 -0.008971269 10 1 -0.000332043 0.000077846 -0.000720850 11 1 0.000037263 0.000020693 -0.001203006 12 6 -0.000176226 0.000103651 -0.002667267 13 1 0.000183325 -0.000014549 -0.000257523 14 6 -0.001221179 -0.001079220 0.000833161 15 1 -0.000223353 -0.000095975 0.000224759 16 1 -0.000034986 -0.000297011 0.000042685 ------------------------------------------------------------------- Cartesian Forces: Max 0.008971269 RMS 0.002003952 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 = 0.006313532 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.34118 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362750 0.125781 0.434976 2 1 0 1.437927 1.197748 0.576174 3 1 0 2.340712 -0.304123 0.621360 4 6 0 0.338513 -0.458644 1.373400 5 1 0 0.502461 -1.474229 1.689138 6 6 0 -0.763559 0.167885 1.728292 7 1 0 -0.966429 1.174415 1.419505 8 1 0 -1.512207 -0.299974 2.339925 9 6 0 -1.526274 -0.135592 -1.118170 10 1 0 -1.575064 -1.138574 -0.742328 11 1 0 -2.467365 0.356096 -1.279575 12 6 0 -0.377645 0.459196 -1.362973 13 1 0 -0.365823 1.472302 -1.725545 14 6 0 0.961905 -0.158565 -1.054376 15 1 0 0.928621 -1.231122 -1.206736 16 1 0 1.728469 0.246737 -1.705587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.084419 1.752905 0.000000 4 C 1.507068 2.141942 2.144351 0.000000 5 H 2.207500 3.041915 2.426616 1.076096 0.000000 6 C 2.489103 2.689709 3.329352 1.316453 2.073856 7 H 2.737518 2.548074 3.709486 2.090904 3.040667 8 H 3.474979 3.749304 4.218823 2.093923 2.421009 9 C 3.290447 3.665390 4.243577 3.128852 3.713313 10 H 3.408136 4.034224 4.229569 2.932642 3.215712 11 H 4.202679 4.404939 5.212201 3.946521 4.580743 12 C 2.524433 2.757182 3.451043 2.973727 3.718616 13 H 3.077163 2.937142 3.998622 3.718616 4.593041 14 C 1.568343 2.173677 2.174945 2.524433 3.077163 15 H 2.173677 3.055743 2.489029 2.757182 2.937142 16 H 2.174945 2.489029 2.468394 3.451043 3.998622 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 2.962462 2.910213 3.462029 0.000000 10 H 2.910213 3.223953 3.194916 1.072198 0.000000 11 H 3.462029 3.194916 3.800466 1.073993 1.821777 12 C 3.128852 2.932642 3.946521 1.316453 2.090904 13 H 3.713313 3.215712 4.580743 2.073856 3.040667 14 C 3.290447 3.408136 4.202679 2.489103 2.737518 15 H 3.665390 4.034224 4.404939 2.689709 2.548074 16 H 4.243577 4.229569 5.212201 3.329352 3.709486 11 12 13 14 15 11 H 0.000000 12 C 2.093923 0.000000 13 H 2.421009 1.076096 0.000000 14 C 3.474979 1.507068 2.207500 0.000000 15 H 3.749304 2.141942 3.041915 1.083836 0.000000 16 H 4.218823 2.144351 2.426616 1.084419 1.752905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730972 3.3381344 2.2151554 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 226.7145324682 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000092 -0.000001 -0.000024 Rot= 1.000000 0.000043 -0.000001 -0.000011 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) = -231.682956439 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= 4.48D-02 5.13D-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= 1.54D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 9.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-10 4.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 3.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 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 -0.001350974 0.001170497 -0.000075273 2 1 -0.000298973 0.000102014 -0.000088440 3 1 -0.000043863 0.000304561 -0.000016530 4 6 0.001068998 -0.000050504 0.002121072 5 1 0.000249759 0.000004117 0.000084803 6 6 0.002719704 -0.000645237 0.007483793 7 1 0.000074252 -0.000065915 0.000727152 8 1 0.000548587 -0.000055923 0.000860214 9 6 -0.001347853 0.000625891 -0.007849320 10 1 -0.000295625 0.000069037 -0.000668168 11 1 0.000049201 0.000047492 -0.001019494 12 6 -0.000126956 0.000037218 -0.002372077 13 1 0.000174264 -0.000010097 -0.000197784 14 6 -0.001164770 -0.001135019 0.000745589 15 1 -0.000217921 -0.000094725 0.000226166 16 1 -0.000037829 -0.000303409 0.000038297 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849320 RMS 0.001762103 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 = 0.006525213 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.65549 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357855 0.130187 0.434673 2 1 0 1.424911 1.203215 0.572291 3 1 0 2.339786 -0.290962 0.620883 4 6 0 0.342650 -0.458911 1.380547 5 1 0 0.512824 -1.474811 1.692150 6 6 0 -0.754171 0.165708 1.754319 7 1 0 -0.963247 1.172461 1.449658 8 1 0 -1.492214 -0.304246 2.377037 9 6 0 -1.531024 -0.133481 -1.145433 10 1 0 -1.587255 -1.136493 -0.770081 11 1 0 -2.468379 0.360100 -1.321744 12 6 0 -0.377607 0.459404 -1.371233 13 1 0 -0.358320 1.472633 -1.733317 14 6 0 0.957695 -0.162841 -1.051647 15 1 0 0.919123 -1.236271 -1.196855 16 1 0 1.727557 0.233602 -1.704620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083893 0.000000 3 H 1.084541 1.752689 0.000000 4 C 1.507433 2.141782 2.143327 0.000000 5 H 2.207112 3.042665 2.426294 1.076155 0.000000 6 C 2.490659 2.687380 3.326529 1.316385 2.073751 7 H 2.739352 2.544410 3.706549 2.090818 3.040664 8 H 3.476263 3.746888 4.215267 2.093714 2.420634 9 C 3.303313 3.670815 4.257680 3.161824 3.745445 10 H 3.424848 4.043432 4.251042 2.967971 3.253824 11 H 4.216387 4.410886 5.226483 3.984349 4.619310 12 C 2.526164 2.753109 3.451926 2.989040 3.730733 13 H 3.073694 2.927171 3.991528 3.730733 4.602189 14 C 1.566888 2.172919 2.173464 2.526164 3.073694 15 H 2.172919 3.055617 2.493204 2.753109 2.927171 16 H 2.173464 2.493204 2.461291 3.451926 3.991528 6 7 8 9 10 6 C 0.000000 7 H 1.072419 0.000000 8 H 1.073938 1.822225 0.000000 9 C 3.016882 2.960128 3.526820 0.000000 10 H 2.960128 3.263112 3.256689 1.072419 0.000000 11 H 3.526820 3.256689 3.882684 1.073938 1.822225 12 C 3.161824 2.967971 3.984349 1.316385 2.090818 13 H 3.745445 3.253824 4.619310 2.073751 3.040664 14 C 3.303313 3.424848 4.216387 2.490659 2.739352 15 H 3.670815 4.043432 4.410886 2.687380 2.544410 16 H 4.257680 4.251042 5.226483 3.326529 3.706549 11 12 13 14 15 11 H 0.000000 12 C 2.093714 0.000000 13 H 2.420634 1.076155 0.000000 14 C 3.476263 1.507433 2.207112 0.000000 15 H 3.746888 2.141782 3.042665 1.083893 0.000000 16 H 4.215267 2.143327 2.426294 1.084541 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936982 3.2744691 2.1924740 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 226.2201726917 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000071 -0.000001 -0.000019 Rot= 1.000000 0.000028 0.000000 -0.000008 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) = -231.684127907 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= 4.48D-02 5.14D-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= 1.55D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 8.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-10 4.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 3.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 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 -0.001250980 0.001197498 -0.000051525 2 1 -0.000291604 0.000096227 -0.000090953 3 1 -0.000045861 0.000306117 -0.000012253 4 6 0.000954304 0.000008853 0.001835449 5 1 0.000213591 0.000002794 0.000042960 6 6 0.002438722 -0.000658274 0.006506749 7 1 0.000078519 -0.000060119 0.000666566 8 1 0.000477683 -0.000074419 0.000721492 9 6 -0.001105083 0.000639467 -0.006862095 10 1 -0.000261938 0.000062706 -0.000617695 11 1 0.000057219 0.000066876 -0.000864016 12 6 -0.000085876 -0.000021100 -0.002066840 13 1 0.000163755 -0.000008115 -0.000143503 14 6 -0.001090593 -0.001164477 0.000675433 15 1 -0.000210129 -0.000089151 0.000224639 16 1 -0.000041729 -0.000304882 0.000035591 ------------------------------------------------------------------- Cartesian Forces: Max 0.006862095 RMS 0.001547230 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 = 0.006986823 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.96980 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352698 0.135233 0.434397 2 1 0 1.410607 1.209381 0.567800 3 1 0 2.338876 -0.276185 0.620598 4 6 0 0.346868 -0.459000 1.387486 5 1 0 0.522929 -1.475621 1.693638 6 6 0 -0.744663 0.163219 1.780075 7 1 0 -0.959560 1.170656 1.481028 8 1 0 -1.472411 -0.309607 2.412570 9 6 0 -1.535528 -0.131063 -1.172522 10 1 0 -1.599616 -1.134565 -0.799140 11 1 0 -2.468744 0.365187 -1.362456 12 6 0 -0.377400 0.459431 -1.379351 13 1 0 -0.350277 1.473186 -1.739641 14 6 0 0.953228 -0.167752 -1.048808 15 1 0 0.908792 -1.242090 -1.185800 16 1 0 1.726521 0.218853 -1.703816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083948 0.000000 3 H 1.084657 1.752534 0.000000 4 C 1.507709 2.141711 2.142344 0.000000 5 H 2.206593 3.043800 2.426464 1.076218 0.000000 6 C 2.492099 2.685006 3.323504 1.316329 2.073658 7 H 2.741181 2.540311 3.703157 2.090761 3.040684 8 H 3.477397 3.744636 4.211673 2.093535 2.420296 9 C 3.315864 3.674945 4.271691 3.194463 3.776235 10 H 3.442406 4.052660 4.273663 3.004417 3.291726 11 H 4.229064 4.414513 5.239950 4.021087 4.656006 12 C 2.527455 2.747870 3.452402 3.003909 3.741427 13 H 3.068662 2.914548 3.982784 3.741427 4.609268 14 C 1.565654 2.172352 2.172255 2.527455 3.068662 15 H 2.172352 3.055592 2.498237 2.747870 2.914548 16 H 2.172255 2.498237 2.454168 3.452402 3.982784 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073887 1.822626 0.000000 9 C 3.070814 3.011236 3.590090 0.000000 10 H 3.011236 3.304979 3.318406 1.072631 0.000000 11 H 3.590090 3.318406 3.962178 1.073887 1.822626 12 C 3.194463 3.004417 4.021087 1.316329 2.090761 13 H 3.776235 3.291726 4.656006 2.073658 3.040684 14 C 3.315864 3.442406 4.229064 2.492099 2.741181 15 H 3.674945 4.052660 4.414513 2.685006 2.540311 16 H 4.271691 4.273663 5.239950 3.323504 3.703157 11 12 13 14 15 11 H 0.000000 12 C 2.093535 0.000000 13 H 2.420296 1.076218 0.000000 14 C 3.477397 1.507709 2.206593 0.000000 15 H 3.744636 2.141711 3.043800 1.083948 0.000000 16 H 4.211673 2.142344 2.426464 1.084657 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156099 3.2130696 2.1705535 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 225.7483640593 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000047 -0.000001 -0.000013 Rot= 1.000000 0.000013 0.000000 -0.000003 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) = -231.685158063 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= 4.49D-02 5.15D-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= 1.57D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 8.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-12 3.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 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 -0.001148111 0.001193987 -0.000041195 2 1 -0.000280292 0.000086151 -0.000091320 3 1 -0.000049531 0.000301871 -0.000009328 4 6 0.000834366 0.000058737 0.001565177 5 1 0.000179470 0.000003905 0.000008213 6 6 0.002188066 -0.000647743 0.005650593 7 1 0.000081992 -0.000056626 0.000608866 8 1 0.000416551 -0.000085882 0.000605018 9 6 -0.000896779 0.000629533 -0.005994655 10 1 -0.000230314 0.000058718 -0.000569346 11 1 0.000062458 0.000079127 -0.000732649 12 6 -0.000056731 -0.000069703 -0.001772377 13 1 0.000151426 -0.000008571 -0.000096379 14 6 -0.001006444 -0.001163602 0.000615273 15 1 -0.000199873 -0.000079380 0.000219260 16 1 -0.000046255 -0.000300521 0.000034850 ------------------------------------------------------------------- Cartesian Forces: Max 0.005994655 RMS 0.001356760 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 = 0.007809826 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 = 6.28412 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347304 0.140863 0.434117 2 1 0 1.395123 1.216141 0.562743 3 1 0 2.337934 -0.259936 0.620492 4 6 0 0.351105 -0.458905 1.394136 5 1 0 0.532655 -1.476629 1.693578 6 6 0 -0.735029 0.160478 1.805557 7 1 0 -0.955332 1.169017 1.513528 8 1 0 -1.452777 -0.315946 2.446643 9 6 0 -1.539779 -0.128397 -1.199438 10 1 0 -1.612075 -1.132811 -0.829447 11 1 0 -2.468504 0.371245 -1.401824 12 6 0 -0.377036 0.459271 -1.387227 13 1 0 -0.341787 1.473937 -1.744434 14 6 0 0.948542 -0.173240 -1.045842 15 1 0 0.897704 -1.248476 -1.173663 16 1 0 1.725329 0.202634 -1.703141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084000 0.000000 3 H 1.084768 1.752436 0.000000 4 C 1.507903 2.141721 2.141402 0.000000 5 H 2.205940 3.045267 2.427114 1.076284 0.000000 6 C 2.493460 2.682641 3.320275 1.316279 2.073567 7 H 2.743057 2.535913 3.699327 2.090733 3.040718 8 H 3.478417 3.742580 4.208022 2.093370 2.419966 9 C 3.328101 3.677869 4.285569 3.226655 3.805555 10 H 3.460746 4.061898 4.297301 3.041800 3.329224 11 H 4.240772 4.415992 5.252617 4.056690 4.690747 12 C 2.528246 2.741494 3.452427 3.018148 3.750547 13 H 3.062059 2.899377 3.972417 3.750547 4.614154 14 C 1.564593 2.171949 2.171311 2.528246 3.062059 15 H 2.171949 3.055630 2.504090 2.741494 2.899377 16 H 2.171311 2.504090 2.447146 3.452427 3.972417 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 3.124270 3.063503 3.651937 0.000000 10 H 3.063503 3.349516 3.380149 1.072831 0.000000 11 H 3.651937 3.380149 4.039137 1.073840 1.822984 12 C 3.226655 3.041800 4.056690 1.316279 2.090733 13 H 3.805555 3.329224 4.690747 2.073567 3.040718 14 C 3.328101 3.460746 4.240772 2.493460 2.743057 15 H 3.677869 4.061898 4.415992 2.682641 2.535913 16 H 4.285569 4.297301 5.252617 3.320275 3.699327 11 12 13 14 15 11 H 0.000000 12 C 2.093370 0.000000 13 H 2.419966 1.076284 0.000000 14 C 3.478417 1.507903 2.205940 0.000000 15 H 3.742580 2.141721 3.045267 1.084000 0.000000 16 H 4.208022 2.141402 2.427114 1.084768 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387701 3.1539816 2.1494252 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 225.2999281452 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000024 0.000000 -0.000006 Rot= 1.000000 -0.000002 0.000000 0.000001 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) = -231.686063338 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= 4.49D-02 5.17D-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= 1.58D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 3.16D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 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 -0.001044804 0.001158055 -0.000037167 2 1 -0.000264764 0.000072463 -0.000089069 3 1 -0.000054353 0.000291241 -0.000007908 4 6 0.000714269 0.000097697 0.001322854 5 1 0.000147804 0.000007130 -0.000018435 6 6 0.001965112 -0.000617353 0.004900268 7 1 0.000084907 -0.000055087 0.000553412 8 1 0.000364138 -0.000090684 0.000507380 9 6 -0.000717625 0.000599761 -0.005232659 10 1 -0.000200240 0.000056713 -0.000522682 11 1 0.000065712 0.000084622 -0.000621913 12 6 -0.000041339 -0.000107187 -0.001502155 13 1 0.000137140 -0.000011149 -0.000057488 14 6 -0.000917926 -0.001130376 0.000560133 15 1 -0.000187168 -0.000066090 0.000209485 16 1 -0.000050863 -0.000289757 0.000035942 ------------------------------------------------------------------- Cartesian Forces: Max 0.005232659 RMS 0.001187913 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 = 0.009078714 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.59843 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341696 0.146973 0.433817 2 1 0 1.378640 1.223340 0.557218 3 1 0 2.336896 -0.242467 0.620524 4 6 0 0.355305 -0.458632 1.400465 5 1 0 0.541895 -1.477795 1.692058 6 6 0 -0.725249 0.157557 1.830780 7 1 0 -0.950512 1.167563 1.547038 8 1 0 -1.433270 -0.323089 2.479416 9 6 0 -1.543770 -0.125558 -1.226203 10 1 0 -1.624528 -1.131249 -0.860923 11 1 0 -2.467706 0.378102 -1.440008 12 6 0 -0.376550 0.458932 -1.394805 13 1 0 -0.332989 1.474849 -1.747721 14 6 0 0.943668 -0.179203 -1.042748 15 1 0 0.885971 -1.255276 -1.160620 16 1 0 1.723953 0.185199 -1.702531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084047 0.000000 3 H 1.084872 1.752384 0.000000 4 C 1.508024 2.141801 2.140500 0.000000 5 H 2.205159 3.046988 2.428219 1.076353 0.000000 6 C 2.494771 2.680337 3.316847 1.316229 2.073469 7 H 2.745011 2.531365 3.695087 2.090731 3.040762 8 H 3.479350 3.740739 4.204299 2.093205 2.419619 9 C 3.340038 3.679755 4.299260 3.258345 3.833379 10 H 3.479754 4.071146 4.321747 3.079940 3.366184 11 H 4.251609 4.415622 5.264513 4.091186 4.723546 12 C 2.528546 2.734119 3.452000 3.031678 3.758081 13 H 3.054002 2.881957 3.960561 3.758081 4.616883 14 C 1.563669 2.171685 2.170613 2.528546 3.054002 15 H 2.171685 3.055688 2.510665 2.734119 2.881957 16 H 2.170613 2.510665 2.440324 3.452000 3.960561 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 3.177306 3.116887 3.712526 0.000000 10 H 3.116887 3.396631 3.442029 1.073017 0.000000 11 H 3.712526 3.442029 4.113832 1.073798 1.823301 12 C 3.258345 3.079940 4.091186 1.316229 2.090731 13 H 3.833379 3.366184 4.723546 2.073469 3.040762 14 C 3.340038 3.479754 4.251609 2.494771 2.745011 15 H 3.679755 4.071146 4.415622 2.680337 2.531365 16 H 4.299260 4.321747 5.264513 3.316847 3.695087 11 12 13 14 15 11 H 0.000000 12 C 2.093205 0.000000 13 H 2.419619 1.076353 0.000000 14 C 3.479350 1.508024 2.205159 0.000000 15 H 3.740739 2.141801 3.046988 1.084047 0.000000 16 H 4.204299 2.140500 2.428219 1.084872 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631654 3.0971141 2.1290617 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 224.8742496090 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000002 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000000 0.000004 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) = -231.686857594 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= 4.49D-02 5.19D-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= 1.59D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 3.09D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 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 -0.000942704 0.001090357 -0.000034541 2 1 -0.000245068 0.000056363 -0.000084027 3 1 -0.000059508 0.000274085 -0.000007851 4 6 0.000597336 0.000124971 0.001114739 5 1 0.000118788 0.000011811 -0.000036800 6 6 0.001766711 -0.000570361 0.004241706 7 1 0.000087359 -0.000054846 0.000499706 8 1 0.000319222 -0.000089472 0.000425514 9 6 -0.000563270 0.000553390 -0.004562361 10 1 -0.000171402 0.000056031 -0.000477313 11 1 0.000067461 0.000084019 -0.000528545 12 6 -0.000039914 -0.000132832 -0.001263263 13 1 0.000120994 -0.000015192 -0.000027090 14 6 -0.000828922 -0.001065373 0.000506588 15 1 -0.000172175 -0.000050479 0.000195200 16 1 -0.000054909 -0.000272472 0.000038337 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562361 RMS 0.001037795 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 = 0.010817568 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91276 # 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 1.335897 0.153422 0.433496 2 1 0 1.361403 1.230780 0.551372 3 1 0 2.335691 -0.224128 0.620636 4 6 0 0.359416 -0.458202 1.406488 5 1 0 0.550546 -1.479083 1.689259 6 6 0 -0.715291 0.154547 1.855781 7 1 0 -0.945028 1.166318 1.581424 8 1 0 -1.413828 -0.330804 2.511099 9 6 0 -1.547494 -0.122636 -1.252866 10 1 0 -1.636847 -1.129907 -0.893487 11 1 0 -2.466407 0.385525 -1.477217 12 6 0 -0.375993 0.458436 -1.402071 13 1 0 -0.324062 1.475889 -1.749605 14 6 0 0.938629 -0.185498 -1.039540 15 1 0 0.873737 -1.262301 -1.146922 16 1 0 1.722370 0.166899 -1.701900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084088 0.000000 3 H 1.084968 1.752368 0.000000 4 C 1.508082 2.141930 2.139631 0.000000 5 H 2.204266 3.048874 2.429735 1.076423 0.000000 6 C 2.496050 2.678138 3.313227 1.316176 2.073359 7 H 2.747056 2.526814 3.690471 2.090752 3.040808 8 H 3.480215 3.739116 4.200492 2.093034 2.419242 9 C 3.351711 3.680855 4.312706 3.289540 3.859769 10 H 3.499289 4.080437 4.346730 3.118676 3.402526 11 H 4.261714 4.413815 5.275681 4.124670 4.754507 12 C 2.528420 2.725987 3.451155 3.044513 3.764143 13 H 3.044718 2.862755 3.947453 3.764143 4.617638 14 C 1.562857 2.171539 2.170129 2.528420 3.044718 15 H 2.171539 3.055728 2.517811 2.725987 2.862755 16 H 2.170129 2.517811 2.433770 3.451155 3.947453 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 3.230028 3.171367 3.772086 0.000000 10 H 3.171367 3.446222 3.504214 1.073188 0.000000 11 H 3.772086 3.504214 4.186612 1.073761 1.823580 12 C 3.289540 3.118676 4.124670 1.316176 2.090752 13 H 3.859769 3.402526 4.754507 2.073359 3.040808 14 C 3.351711 3.499289 4.261714 2.496050 2.747056 15 H 3.680855 4.080437 4.413815 2.678138 2.526814 16 H 4.312706 4.346730 5.275681 3.313227 3.690471 11 12 13 14 15 11 H 0.000000 12 C 2.093034 0.000000 13 H 2.419242 1.076423 0.000000 14 C 3.480215 1.508082 2.204266 0.000000 15 H 3.739116 2.141930 3.048874 1.084088 0.000000 16 H 4.200492 2.139631 2.429735 1.084968 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888288 3.0422547 2.1093801 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 224.4693114767 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= -0.000016 0.000000 0.000004 Rot= 1.000000 -0.000030 0.000000 0.000008 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) = -231.687552286 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= 4.49D-02 5.20D-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= 1.59D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 8.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.01D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.45D-08. 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 -0.000842861 0.000994233 -0.000030397 2 1 -0.000221663 0.000039408 -0.000076319 3 1 -0.000064034 0.000250822 -0.000008741 4 6 0.000485425 0.000140625 0.000941604 5 1 0.000092416 0.000017087 -0.000047422 6 6 0.001589498 -0.000509900 0.003661792 7 1 0.000089362 -0.000055082 0.000447421 8 1 0.000280502 -0.000083186 0.000356783 9 6 -0.000430024 0.000493548 -0.003970732 10 1 -0.000143649 0.000055847 -0.000432956 11 1 0.000067914 0.000078272 -0.000449618 12 6 -0.000051231 -0.000146748 -0.001057295 13 1 0.000103273 -0.000019846 -0.000004719 14 6 -0.000741881 -0.000971885 0.000452648 15 1 -0.000155269 -0.000034093 0.000176752 16 1 -0.000057778 -0.000249104 0.000041197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970732 RMS 0.000903601 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 = 0.012980378 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22710 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329929 0.160034 0.433173 2 1 0 1.343708 1.238245 0.545395 3 1 0 2.334247 -0.205346 0.620759 4 6 0 0.363386 -0.457651 1.412255 5 1 0 0.558496 -1.480467 1.685418 6 6 0 -0.705106 0.151556 1.880622 7 1 0 -0.938775 1.165328 1.616555 8 1 0 -1.394380 -0.338812 2.541931 9 6 0 -1.550941 -0.119740 -1.279502 10 1 0 -1.648875 -1.128836 -0.927080 11 1 0 -2.464671 0.393234 -1.513693 12 6 0 -0.375434 0.457821 -1.409045 13 1 0 -0.315221 1.477036 -1.750238 14 6 0 0.933441 -0.191953 -1.036244 15 1 0 0.861171 -1.269339 -1.132881 16 1 0 1.720562 0.148164 -1.701156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.085056 1.752371 0.000000 4 C 1.508092 2.142088 2.138788 0.000000 5 H 2.203287 3.050837 2.431609 1.076494 0.000000 6 C 2.497308 2.676072 3.309425 1.316121 2.073233 7 H 2.749186 2.522385 3.685515 2.090794 3.040854 8 H 3.481030 3.737699 4.196591 2.092853 2.418826 9 C 3.363174 3.681490 4.325853 3.320299 3.884849 10 H 3.519197 4.089842 4.371944 3.157874 3.438208 11 H 4.271260 4.411081 5.286189 4.157293 4.783786 12 C 2.527984 2.717415 3.449966 3.056742 3.768937 13 H 3.034517 2.842358 3.933410 3.768937 4.616702 14 C 1.562140 2.171490 2.169814 2.527984 3.034517 15 H 2.171490 3.055722 2.525329 2.717415 2.842358 16 H 2.169814 2.525329 2.427523 3.449966 3.933410 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 3.282594 3.226963 3.830908 0.000000 10 H 3.226963 3.498215 3.566923 1.073343 0.000000 11 H 3.830908 3.566923 4.257876 1.073727 1.823824 12 C 3.320299 3.157874 4.157293 1.316121 2.090794 13 H 3.884849 3.438208 4.783786 2.073233 3.040854 14 C 3.363174 3.519197 4.271260 2.497308 2.749186 15 H 3.681490 4.089842 4.411081 2.676072 2.522385 16 H 4.325853 4.371944 5.286189 3.309425 3.685515 11 12 13 14 15 11 H 0.000000 12 C 2.092853 0.000000 13 H 2.418826 1.076494 0.000000 14 C 3.481030 1.508092 2.203287 0.000000 15 H 3.737699 2.142088 3.050837 1.084123 0.000000 16 H 4.196591 2.138788 2.431609 1.085056 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158336 2.9891049 2.0902556 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 224.0819783965 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= -0.000027 0.000000 0.000007 Rot= 1.000000 -0.000042 0.000001 0.000011 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) = -231.688156861 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= 4.49D-02 5.22D-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= 1.60D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-10 4.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.92D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.44D-08. 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 -0.000745955 0.000875623 -0.000023319 2 1 -0.000195384 0.000023241 -0.000066393 3 1 -0.000066979 0.000222451 -0.000010033 4 6 0.000379217 0.000145618 0.000800167 5 1 0.000068459 0.000022083 -0.000051569 6 6 0.001430309 -0.000439203 0.003148582 7 1 0.000090995 -0.000054987 0.000396624 8 1 0.000246629 -0.000073039 0.000298792 9 6 -0.000314603 0.000423469 -0.003445861 10 1 -0.000116964 0.000055353 -0.000389704 11 1 0.000067127 0.000068614 -0.000382391 12 6 -0.000073090 -0.000149935 -0.000881733 13 1 0.000084432 -0.000024239 0.000010831 14 6 -0.000658254 -0.000855820 0.000397468 15 1 -0.000136996 -0.000018554 0.000154955 16 1 -0.000058942 -0.000220676 0.000043585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445861 RMS 0.000782898 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 = 0.015492080 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.54144 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323818 0.166617 0.432877 2 1 0 1.325883 1.245510 0.539507 3 1 0 2.332495 -0.186605 0.620830 4 6 0 0.367156 -0.457027 1.417830 5 1 0 0.565601 -1.481950 1.680777 6 6 0 -0.694634 0.148714 1.905379 7 1 0 -0.931597 1.164676 1.652330 8 1 0 -1.374858 -0.346792 2.572158 9 6 0 -1.554103 -0.117001 -1.306206 10 1 0 -1.660431 -1.128122 -0.961688 11 1 0 -2.462571 0.400909 -1.549681 12 6 0 -0.374955 0.457137 -1.415752 13 1 0 -0.306712 1.478299 -1.749757 14 6 0 0.928117 -0.198375 -1.032901 15 1 0 0.848453 -1.276173 -1.118856 16 1 0 1.718514 0.129476 -1.700215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084151 0.000000 3 H 1.085136 1.752380 0.000000 4 C 1.508068 2.142251 2.137965 0.000000 5 H 2.202254 3.052796 2.433787 1.076563 0.000000 6 C 2.498546 2.674145 3.305452 1.316064 2.073091 7 H 2.751379 2.518158 3.680251 2.090854 3.040895 8 H 3.481805 3.736455 4.192589 2.092663 2.418373 9 C 3.374504 3.682039 4.338658 3.350706 3.908746 10 H 3.539337 4.099487 4.397076 3.197434 3.473188 11 H 4.280441 4.407997 5.296126 4.189216 4.811532 12 C 2.527383 2.708768 3.448530 3.068488 3.772691 13 H 3.023745 2.821399 3.918802 3.772691 4.614387 14 C 1.561507 2.171518 2.169618 2.527383 3.023745 15 H 2.171518 3.055649 2.532991 2.708768 2.821399 16 H 2.169618 2.532991 2.421597 3.448530 3.918802 6 7 8 9 10 6 C 0.000000 7 H 1.073483 0.000000 8 H 1.073697 1.824034 0.000000 9 C 3.335202 3.283770 3.889298 0.000000 10 H 3.283770 3.552635 3.630440 1.073483 0.000000 11 H 3.889298 3.630440 4.328017 1.073697 1.824034 12 C 3.350706 3.197434 4.189216 1.316064 2.090854 13 H 3.908746 3.473188 4.811532 2.073091 3.040895 14 C 3.374504 3.539337 4.280441 2.498546 2.751379 15 H 3.682039 4.099487 4.407997 2.674145 2.518158 16 H 4.338658 4.397076 5.296126 3.305452 3.680251 11 12 13 14 15 11 H 0.000000 12 C 2.092663 0.000000 13 H 2.418373 1.076563 0.000000 14 C 3.481805 1.508068 2.202254 0.000000 15 H 3.736455 2.142251 3.052796 1.084151 0.000000 16 H 4.192589 2.137965 2.433787 1.085136 1.752380 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): 4.8442779 2.9373330 2.0715454 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 223.7085213546 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= -0.000030 0.000000 0.000008 Rot= 1.000000 -0.000054 0.000001 0.000014 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) = -231.688679313 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= 4.49D-02 5.23D-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= 1.61D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 2.82D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.43D-08. 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 -0.000652497 0.000742387 -0.000013262 2 1 -0.000167369 0.000009320 -0.000054961 3 1 -0.000067591 0.000190475 -0.000011149 4 6 0.000278528 0.000141688 0.000684468 5 1 0.000046516 0.000026187 -0.000050998 6 6 0.001286523 -0.000361717 0.002691665 7 1 0.000092443 -0.000054048 0.000347712 8 1 0.000216340 -0.000060422 0.000249500 9 6 -0.000214010 0.000346592 -0.002977435 10 1 -0.000091402 0.000054033 -0.000347990 11 1 0.000065053 0.000056453 -0.000324477 12 6 -0.000102734 -0.000144167 -0.000731308 13 1 0.000065014 -0.000027760 0.000021281 14 6 -0.000578714 -0.000725024 0.000341316 15 1 -0.000118025 -0.000005295 0.000131004 16 1 -0.000058075 -0.000188703 0.000044633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977435 RMS 0.000673822 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 = 0.018292150 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.85578 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317597 0.172966 0.432648 2 1 0 1.308283 1.252356 0.533948 3 1 0 2.330382 -0.168421 0.620804 4 6 0 0.370651 -0.456393 1.423271 5 1 0 0.571646 -1.483577 1.675517 6 6 0 -0.683804 0.146173 1.930132 7 1 0 -0.923270 1.164504 1.688695 8 1 0 -1.355218 -0.354396 2.601994 9 6 0 -1.556960 -0.114572 -1.333085 10 1 0 -1.671298 -1.127914 -0.997377 11 1 0 -2.460184 0.408203 -1.585386 12 6 0 -0.374648 0.456449 -1.422206 13 1 0 -0.298812 1.479729 -1.748213 14 6 0 0.922669 -0.204559 -1.029563 15 1 0 0.835778 -1.282593 -1.105229 16 1 0 1.716216 0.111354 -1.699013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084174 0.000000 3 H 1.085211 1.752381 0.000000 4 C 1.508023 2.142399 2.137154 0.000000 5 H 2.201204 3.054692 2.436229 1.076631 0.000000 6 C 2.499756 2.672336 3.301307 1.316005 2.072937 7 H 2.753595 2.514157 3.674688 2.090930 3.040934 8 H 3.482544 3.735332 4.188479 2.092467 2.417894 9 C 3.385789 3.682923 4.351093 3.380831 3.931516 10 H 3.559600 4.109567 4.421830 3.237288 3.507372 11 H 4.289455 4.405169 5.305591 4.220566 4.837801 12 C 2.526764 2.700419 3.446961 3.079852 3.775588 13 H 3.012733 2.800484 3.904011 3.775588 4.610945 14 C 1.560946 2.171605 2.169487 2.526764 3.012733 15 H 2.171605 3.055508 2.540554 2.700419 2.800484 16 H 2.169487 2.540554 2.415993 3.446961 3.904011 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 3.388064 3.341969 3.947538 0.000000 10 H 3.341969 3.609669 3.695092 1.073608 0.000000 11 H 3.947538 3.695092 4.397347 1.073669 1.824212 12 C 3.380831 3.237288 4.220566 1.316005 2.090930 13 H 3.931516 3.507372 4.837801 2.072937 3.040934 14 C 3.385789 3.559600 4.289455 2.499756 2.753595 15 H 3.682923 4.109567 4.405169 2.672336 2.514157 16 H 4.351093 4.421830 5.305591 3.301307 3.674688 11 12 13 14 15 11 H 0.000000 12 C 2.092467 0.000000 13 H 2.417894 1.076631 0.000000 14 C 3.482544 1.508023 2.201204 0.000000 15 H 3.735332 2.142399 3.054692 1.084174 0.000000 16 H 4.188479 2.137154 2.436229 1.085211 1.752381 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): 4.8742618 2.8866353 2.0531191 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 223.3453014108 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= -0.000026 0.000000 0.000007 Rot= 1.000000 -0.000066 0.000001 0.000018 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) = -231.689126791 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= 4.49D-02 5.24D-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= 1.61D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 4.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.41D-08. 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 -0.000562960 0.000603361 -0.000001165 2 1 -0.000138891 -0.000001288 -0.000042907 3 1 -0.000065428 0.000156708 -0.000011596 4 6 0.000182683 0.000131198 0.000587645 5 1 0.000026069 0.000029285 -0.000047654 6 6 0.001156345 -0.000281174 0.002282517 7 1 0.000093985 -0.000052239 0.000301345 8 1 0.000188542 -0.000046790 0.000207282 9 6 -0.000125462 0.000266636 -0.002557194 10 1 -0.000067045 0.000051859 -0.000308523 11 1 0.000061593 0.000043263 -0.000273930 12 6 -0.000137396 -0.000131837 -0.000599711 13 1 0.000045540 -0.000030295 0.000028574 14 6 -0.000503436 -0.000588322 0.000285304 15 1 -0.000099050 0.000004643 0.000106306 16 1 -0.000055088 -0.000155009 0.000043707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557194 RMS 0.000575179 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 = 0.021398785 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.17011 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311307 0.178875 0.432530 2 1 0 1.291282 1.258583 0.528961 3 1 0 2.327872 -0.151331 0.620663 4 6 0 0.373766 -0.455818 1.428598 5 1 0 0.576305 -1.485439 1.669706 6 6 0 -0.672537 0.144113 1.954953 7 1 0 -0.913479 1.165020 1.725663 8 1 0 -1.335464 -0.361255 2.631590 9 6 0 -1.559484 -0.112636 -1.360235 10 1 0 -1.681212 -1.128428 -1.034312 11 1 0 -2.457599 0.414747 -1.620934 12 6 0 -0.374612 0.455830 -1.428373 13 1 0 -0.291832 1.481428 -1.745503 14 6 0 0.917118 -0.210301 -1.026290 15 1 0 0.823353 -1.288405 -1.092402 16 1 0 1.713660 0.094336 -1.697522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084191 0.000000 3 H 1.085281 1.752366 0.000000 4 C 1.507968 2.142511 2.136352 0.000000 5 H 2.200176 3.056493 2.438919 1.076696 0.000000 6 C 2.500923 2.670596 3.296979 1.315948 2.072779 7 H 2.755784 2.510342 3.668809 2.091020 3.040973 8 H 3.483246 3.734263 4.184248 2.092272 2.417410 9 C 3.397121 3.684586 4.363140 3.410692 3.953065 10 H 3.579922 4.120360 4.445944 3.277387 3.540558 11 H 4.298488 4.403205 5.314690 4.251371 4.862467 12 C 2.526259 2.692725 3.445375 3.090866 3.777679 13 H 3.001754 2.780125 3.889407 3.777679 4.606475 14 C 1.560449 2.171733 2.169368 2.526259 3.001754 15 H 2.171733 3.055311 2.547764 2.692725 2.780125 16 H 2.169368 2.547764 2.410724 3.445375 3.889407 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824361 0.000000 9 C 3.441376 3.401837 4.005829 0.000000 10 H 3.401837 3.669711 3.761240 1.073721 0.000000 11 H 4.005829 3.761240 4.466019 1.073642 1.824361 12 C 3.410692 3.277387 4.251371 1.315948 2.091020 13 H 3.953065 3.540558 4.862467 2.072779 3.040973 14 C 3.397121 3.579922 4.298488 2.500923 2.755784 15 H 3.684586 4.120360 4.403205 2.670596 2.510342 16 H 4.363140 4.445944 5.314690 3.296979 3.668809 11 12 13 14 15 11 H 0.000000 12 C 2.092272 0.000000 13 H 2.417410 1.076696 0.000000 14 C 3.483246 1.507968 2.200176 0.000000 15 H 3.734263 2.142511 3.056493 1.084191 0.000000 16 H 4.184248 2.136352 2.438919 1.085281 1.752366 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): 4.9058577 2.8367973 2.0348887 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 222.9894867078 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= -0.000013 0.000000 0.000003 Rot= 1.000000 -0.000079 0.000001 0.000021 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) = -231.689506147 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= 4.49D-02 5.25D-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= 1.61D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.64D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.39D-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 -0.000477947 0.000467146 0.000011377 2 1 -0.000111182 -0.000008007 -0.000031161 3 1 -0.000060373 0.000123005 -0.000011054 4 6 0.000090805 0.000116982 0.000503686 5 1 0.000006587 0.000031901 -0.000043315 6 6 0.001038949 -0.000201490 0.001914750 7 1 0.000096018 -0.000050266 0.000258296 8 1 0.000162437 -0.000033521 0.000170971 9 6 -0.000046395 0.000187493 -0.002179214 10 1 -0.000043918 0.000049532 -0.000272178 11 1 0.000056673 0.000030431 -0.000229353 12 6 -0.000174919 -0.000115796 -0.000481274 13 1 0.000026420 -0.000032366 0.000034520 14 6 -0.000432376 -0.000454308 0.000231177 15 1 -0.000080690 0.000010713 0.000082285 16 1 -0.000050088 -0.000121448 0.000040487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179214 RMS 0.000486447 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 = 0.025014323 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.48442 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305013 0.184138 0.432568 2 1 0 1.275286 1.264006 0.524787 3 1 0 2.324948 -0.135897 0.620427 4 6 0 0.376355 -0.455376 1.433775 5 1 0 0.579105 -1.487677 1.663247 6 6 0 -0.660754 0.142746 1.979881 7 1 0 -0.901801 1.166513 1.763308 8 1 0 -1.315668 -0.366982 2.660992 9 6 0 -1.561632 -0.111405 -1.387730 10 1 0 -1.689854 -1.129964 -1.072766 11 1 0 -2.454910 0.420156 -1.656327 12 6 0 -0.374955 0.455356 -1.434148 13 1 0 -0.286132 1.483546 -1.741309 14 6 0 0.911504 -0.215396 -1.023155 15 1 0 0.811418 -1.293434 -1.080786 16 1 0 1.710835 0.078983 -1.695754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084207 0.000000 3 H 1.085348 1.752332 0.000000 4 C 1.507912 2.142571 2.135560 0.000000 5 H 2.199200 3.058190 2.441874 1.076760 0.000000 6 C 2.502025 2.668853 3.292442 1.315894 2.072629 7 H 2.757890 2.506621 3.662561 2.091123 3.041023 8 H 3.483903 3.733168 4.179879 2.092085 2.416944 9 C 3.408590 3.687490 4.374791 3.440203 3.973077 10 H 3.600295 4.132230 4.469195 3.317685 3.572380 11 H 4.307692 4.402693 5.323518 4.281512 4.885146 12 C 2.525961 2.686007 3.443883 3.101431 3.778817 13 H 2.990977 2.760691 3.875323 3.778817 4.600848 14 C 1.560002 2.171887 2.169217 2.525961 2.990977 15 H 2.171887 3.055084 2.554366 2.686007 2.760691 16 H 2.169217 2.554366 2.405827 3.443883 3.875323 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 3.495279 3.463740 4.064230 0.000000 10 H 3.463740 3.733383 3.829243 1.073827 0.000000 11 H 4.064230 3.829243 4.533950 1.073615 1.824480 12 C 3.440203 3.317685 4.281512 1.315894 2.091123 13 H 3.973077 3.572380 4.885146 2.072629 3.041023 14 C 3.408590 3.600295 4.307692 2.502025 2.757890 15 H 3.687490 4.132230 4.402693 2.668853 2.506621 16 H 4.374791 4.469195 5.323518 3.292442 3.662561 11 12 13 14 15 11 H 0.000000 12 C 2.092085 0.000000 13 H 2.416944 1.076760 0.000000 14 C 3.483903 1.507912 2.199200 0.000000 15 H 3.733168 2.142571 3.058190 1.084207 0.000000 16 H 4.179879 2.135560 2.441874 1.085348 1.752332 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): 4.9390724 2.7877479 2.0168358 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 222.6396965719 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000007 0.000000 -0.000002 Rot= 1.000000 -0.000095 0.000001 0.000025 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) = -231.689824354 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= 4.48D-02 5.26D-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= 1.61D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.55D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.36D-08. 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 -0.000398224 0.000341049 0.000022676 2 1 -0.000085281 -0.000010799 -0.000020543 3 1 -0.000052640 0.000091025 -0.000009440 4 6 0.000002225 0.000101908 0.000428930 5 1 -0.000012446 0.000035371 -0.000039287 6 6 0.000934590 -0.000126583 0.001584105 7 1 0.000099018 -0.000049669 0.000219282 8 1 0.000137510 -0.000021791 0.000139937 9 6 0.000025634 0.000113042 -0.001839955 10 1 -0.000021924 0.000048581 -0.000239823 11 1 0.000050190 0.000019144 -0.000189949 12 6 -0.000214138 -0.000098920 -0.000372466 13 1 0.000007822 -0.000035306 0.000040519 14 6 -0.000365552 -0.000330278 0.000180831 15 1 -0.000063441 0.000012896 0.000060170 16 1 -0.000043343 -0.000089671 0.000035015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839955 RMS 0.000407732 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 = 0.029736767 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 = 8.79869 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298806 0.188550 0.432799 2 1 0 1.260755 1.268455 0.521653 3 1 0 2.321616 -0.122714 0.620154 4 6 0 0.378218 -0.455136 1.438692 5 1 0 0.579406 -1.490466 1.655872 6 6 0 -0.648387 0.142311 2.004899 7 1 0 -0.887709 1.169334 1.801750 8 1 0 -1.295995 -0.371179 2.690114 9 6 0 -1.563344 -0.111120 -1.415587 10 1 0 -1.696834 -1.132886 -1.113103 11 1 0 -2.452229 0.424038 -1.691406 12 6 0 -0.375792 0.455102 -1.439338 13 1 0 -0.282129 1.486274 -1.735081 14 6 0 0.905890 -0.219642 -1.020237 15 1 0 0.800260 -1.297520 -1.070807 16 1 0 1.707735 0.065890 -1.693768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.085416 1.752278 0.000000 4 C 1.507858 2.142568 2.134784 0.000000 5 H 2.198303 3.059793 2.445149 1.076825 0.000000 6 C 2.503037 2.667029 3.287655 1.315846 2.072499 7 H 2.759857 2.502873 3.655862 2.091241 3.041093 8 H 3.484503 3.731969 4.175354 2.091912 2.416524 9 C 3.420268 3.692108 4.386033 3.469138 3.990968 10 H 3.620755 4.145624 4.491388 3.358101 3.602270 11 H 4.317171 4.404194 5.332152 4.310672 4.905141 12 C 2.525911 2.680544 3.442585 3.111289 3.778619 13 H 2.980460 2.742405 3.862054 3.778619 4.593667 14 C 1.559589 2.172046 2.168999 2.525911 2.980460 15 H 2.172046 3.054867 2.560087 2.680544 2.742405 16 H 2.168999 2.560087 2.401387 3.442585 3.862054 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 3.549802 3.528074 4.122607 0.000000 10 H 3.528074 3.801482 3.899401 1.073928 0.000000 11 H 4.122607 3.899401 4.600757 1.073587 1.824574 12 C 3.469138 3.358101 4.310672 1.315846 2.091241 13 H 3.990968 3.602270 4.905141 2.072499 3.041093 14 C 3.420268 3.620755 4.317171 2.503037 2.759857 15 H 3.692108 4.145624 4.404194 2.667029 2.502873 16 H 4.386033 4.491388 5.332152 3.287655 3.655862 11 12 13 14 15 11 H 0.000000 12 C 2.091912 0.000000 13 H 2.416524 1.076825 0.000000 14 C 3.484503 1.507858 2.198303 0.000000 15 H 3.731969 2.142568 3.059793 1.084222 0.000000 16 H 4.175354 2.134784 2.445149 1.085416 1.752278 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): 4.9738016 2.7396026 1.9990314 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 222.2964666094 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000034 0.000000 -0.000009 Rot= 1.000000 -0.000115 0.000002 0.000031 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) = -231.690088787 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= 4.48D-02 5.26D-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= 1.61D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.47D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.32D-08. 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 -0.000324790 0.000230317 0.000031327 2 1 -0.000061979 -0.000010175 -0.000011644 3 1 -0.000042762 0.000062076 -0.000006924 4 6 -0.000083175 0.000088451 0.000362835 5 1 -0.000031442 0.000041926 -0.000036248 6 6 0.000844383 -0.000059984 0.001288298 7 1 0.000103531 -0.000052957 0.000184835 8 1 0.000113591 -0.000012381 0.000113990 9 6 0.000092822 0.000046767 -0.001538014 10 1 -0.000000788 0.000051508 -0.000212211 11 1 0.000042110 0.000010185 -0.000155477 12 6 -0.000254951 -0.000083682 -0.000272742 13 1 -0.000010334 -0.000041336 0.000047379 14 6 -0.000303266 -0.000221460 0.000136018 15 1 -0.000047680 0.000011721 0.000040863 16 1 -0.000035268 -0.000060976 0.000027715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538014 RMS 0.000339718 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 = 0.036958696 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11291 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292814 0.191908 0.433254 2 1 0 1.248209 1.271771 0.519768 3 1 0 2.317910 -0.112409 0.619937 4 6 0 0.379111 -0.455158 1.443171 5 1 0 0.576428 -1.493976 1.647182 6 6 0 -0.635399 0.143052 2.029907 7 1 0 -0.870624 1.173855 1.841078 8 1 0 -1.276715 -0.373456 2.718717 9 6 0 -1.564543 -0.112027 -1.443736 10 1 0 -1.701704 -1.137579 -1.155685 11 1 0 -2.449681 0.426007 -1.725825 12 6 0 -0.377245 0.455132 -1.443668 13 1 0 -0.280295 1.489800 -1.726086 14 6 0 0.900380 -0.222837 -1.017627 15 1 0 0.790232 -1.300518 -1.062907 16 1 0 1.704358 0.055685 -1.691664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084241 0.000000 3 H 1.085487 1.752212 0.000000 4 C 1.507806 2.142495 2.134041 0.000000 5 H 2.197507 3.061325 2.448820 1.076892 0.000000 6 C 2.503936 2.665053 3.282577 1.315806 2.072405 7 H 2.761640 2.498980 3.648618 2.091376 3.041197 8 H 3.485033 3.730602 4.170653 2.091759 2.416173 9 C 3.432194 3.698894 4.396839 3.497108 4.005910 10 H 3.641345 4.161021 4.512328 3.398462 3.629459 11 H 4.326973 4.408219 5.340639 4.338324 4.921468 12 C 2.526107 2.676580 3.441574 3.120023 3.776489 13 H 2.970176 2.725385 3.849880 3.776489 4.584303 14 C 1.559189 2.172192 2.168687 2.526107 2.970176 15 H 2.172192 3.054713 2.564638 2.676580 2.725385 16 H 2.168687 2.564638 2.397541 3.441574 3.849880 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 3.604799 3.595138 4.180575 0.000000 10 H 3.595138 3.874791 3.971837 1.074031 0.000000 11 H 4.180575 3.971837 4.665720 1.073557 1.824645 12 C 3.497108 3.398462 4.338324 1.315806 2.091376 13 H 4.005910 3.629459 4.921468 2.072405 3.041197 14 C 3.432194 3.641345 4.326973 2.503936 2.761640 15 H 3.698894 4.161021 4.408219 2.665053 2.498980 16 H 4.396839 4.512328 5.340639 3.282577 3.648618 11 12 13 14 15 11 H 0.000000 12 C 2.091759 0.000000 13 H 2.416173 1.076892 0.000000 14 C 3.485033 1.507806 2.197507 0.000000 15 H 3.730602 2.142495 3.061325 1.084241 0.000000 16 H 4.170653 2.134041 2.448820 1.085487 1.752212 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): 5.0097826 2.6926921 1.9816430 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 221.9624572098 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000066 -0.000001 -0.000018 Rot= 1.000000 -0.000139 0.000002 0.000037 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) = -231.690307348 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= 4.47D-02 5.26D-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= 1.61D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-05 6.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. 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 -0.000258750 0.000138007 0.000036547 2 1 -0.000041849 -0.000007287 -0.000004744 3 1 -0.000031743 0.000037144 -0.000003953 4 6 -0.000164398 0.000078177 0.000307520 5 1 -0.000050640 0.000054586 -0.000034351 6 6 0.000769621 -0.000004369 0.001026780 7 1 0.000110071 -0.000063424 0.000155278 8 1 0.000090865 -0.000005489 0.000093103 9 6 0.000156633 -0.000008694 -0.001273579 10 1 0.000019862 0.000061592 -0.000189899 11 1 0.000032615 0.000003747 -0.000126004 12 6 -0.000297589 -0.000071662 -0.000184425 13 1 -0.000028256 -0.000053473 0.000055373 14 6 -0.000246171 -0.000130886 0.000097988 15 1 -0.000033735 0.000008353 0.000024883 16 1 -0.000026535 -0.000036322 0.000019481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273579 RMS 0.000283564 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 = 0.049326128 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.42705 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287194 0.194028 0.433945 2 1 0 1.238199 1.273820 0.519290 3 1 0 2.313891 -0.105589 0.619884 4 6 0 0.378780 -0.455472 1.446992 5 1 0 0.569380 -1.498313 1.636762 6 6 0 -0.621814 0.145174 2.054693 7 1 0 -0.850031 1.180360 1.881245 8 1 0 -1.258194 -0.373481 2.746415 9 6 0 -1.565150 -0.114333 -1.471980 10 1 0 -1.704002 -1.144342 -1.200728 11 1 0 -2.447401 0.425738 -1.759065 12 6 0 -0.379425 0.455482 -1.446821 13 1 0 -0.281109 1.494248 -1.713571 14 6 0 0.895108 -0.224804 -1.015416 15 1 0 0.781737 -1.302306 -1.057498 16 1 0 1.700721 0.048974 -1.689571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084267 0.000000 3 H 1.085565 1.752143 0.000000 4 C 1.507758 2.142355 2.133350 0.000000 5 H 2.196827 3.062807 2.452966 1.076967 0.000000 6 C 2.504700 2.662884 3.277183 1.315775 2.072356 7 H 2.763198 2.494867 3.640756 2.091530 3.041346 8 H 3.485482 3.729030 4.165776 2.091627 2.415906 9 C 3.444344 3.708219 4.407146 3.523583 4.016951 10 H 3.662054 4.178817 4.531788 3.438451 3.653068 11 H 4.337071 4.415177 5.348982 4.363787 4.933009 12 C 2.526511 2.674317 3.440933 3.127118 3.771740 13 H 2.960063 2.709714 3.839078 3.771740 4.572033 14 C 1.558781 2.172304 2.168263 2.526511 2.960063 15 H 2.172304 3.054676 2.567731 2.674317 2.709714 16 H 2.168263 2.567731 2.394463 3.440933 3.839078 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 3.659870 3.664934 4.237480 0.000000 10 H 3.664934 3.953740 4.046345 1.074140 0.000000 11 H 4.237480 4.046345 4.727823 1.073527 1.824701 12 C 3.523583 3.438451 4.363787 1.315775 2.091530 13 H 4.016951 3.653068 4.933009 2.072356 3.041346 14 C 3.444344 3.662054 4.337071 2.504700 2.763198 15 H 3.708219 4.178817 4.415177 2.662884 2.494867 16 H 4.407146 4.531788 5.348982 3.277183 3.640756 11 12 13 14 15 11 H 0.000000 12 C 2.091627 0.000000 13 H 2.415906 1.076967 0.000000 14 C 3.485482 1.507758 2.196827 0.000000 15 H 3.729030 2.142355 3.062807 1.084267 0.000000 16 H 4.165776 2.133350 2.452966 1.085565 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465717 2.6475521 1.9649214 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 221.6422438975 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000103 -0.000001 -0.000028 Rot= 1.000000 -0.000169 0.000002 0.000045 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) = -231.690488379 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= 4.46D-02 5.26D-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= 1.61D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 4.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.31D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.32D-08. 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 -0.000201016 0.000065282 0.000038278 2 1 -0.000025297 -0.000004069 0.000000206 3 1 -0.000021257 0.000017010 -0.000001202 4 6 -0.000238888 0.000071408 0.000265966 5 1 -0.000069813 0.000076440 -0.000033404 6 6 0.000710612 0.000038933 0.000800470 7 1 0.000118739 -0.000084314 0.000130686 8 1 0.000069985 -0.000000538 0.000077017 9 6 0.000216912 -0.000052014 -0.001047608 10 1 0.000040163 0.000082073 -0.000173025 11 1 0.000022382 -0.000000764 -0.000101628 12 6 -0.000341327 -0.000063225 -0.000111369 13 1 -0.000045928 -0.000074808 0.000064243 14 6 -0.000195057 -0.000059696 0.000067255 15 1 -0.000021930 0.000004735 0.000012377 16 1 -0.000018281 -0.000016453 0.000011737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047608 RMS 0.000240540 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 = 0.070617861 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 = 9.74110 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282104 0.194800 0.434865 2 1 0 1.231174 1.274535 0.520276 3 1 0 2.309643 -0.102684 0.620090 4 6 0 0.377030 -0.456063 1.449959 5 1 0 0.557701 -1.503431 1.624346 6 6 0 -0.607739 0.148762 2.078947 7 1 0 -0.825675 1.188901 1.921983 8 1 0 -1.240822 -0.371082 2.772753 9 6 0 -1.565106 -0.118119 -1.499996 10 1 0 -1.703374 -1.153236 -1.248123 11 1 0 -2.445504 0.423068 -1.790537 12 6 0 -0.382403 0.456139 -1.448528 13 1 0 -0.284924 1.499584 -1.697027 14 6 0 0.890216 -0.225435 -1.013676 15 1 0 0.775136 -1.302829 -1.054854 16 1 0 1.696859 0.046182 -1.687615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.085653 1.752082 0.000000 4 C 1.507713 2.142158 2.132734 0.000000 5 H 2.196273 3.064250 2.457626 1.077048 0.000000 6 C 2.505321 2.660529 3.271484 1.315753 2.072354 7 H 2.764506 2.490530 3.632264 2.091701 3.041541 8 H 3.485843 3.727260 4.160746 2.091519 2.415727 9 C 3.456618 3.720237 4.416863 3.548004 4.023296 10 H 3.682761 4.199152 4.549526 3.477611 3.672353 11 H 4.347365 4.425248 5.357142 4.386387 4.938833 12 C 2.527063 2.673872 3.440723 3.132104 3.763810 13 H 2.950085 2.695484 3.829892 3.763810 4.556275 14 C 1.558346 2.172365 2.167725 2.527063 2.950085 15 H 2.172365 3.054801 2.569144 2.673872 2.695484 16 H 2.167725 2.569144 2.392315 3.440723 3.829892 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 3.714378 3.736978 4.292497 0.000000 10 H 3.736978 4.038011 4.122276 1.074255 0.000000 11 H 4.292497 4.122276 4.785974 1.073499 1.824748 12 C 3.548004 3.477611 4.386387 1.315753 2.091701 13 H 4.023296 3.672353 4.938833 2.072354 3.041541 14 C 3.456618 3.682761 4.347365 2.505321 2.764506 15 H 3.720237 4.199152 4.425248 2.660529 2.490530 16 H 4.416863 4.549526 5.357142 3.271484 3.632264 11 12 13 14 15 11 H 0.000000 12 C 2.091519 0.000000 13 H 2.415727 1.077048 0.000000 14 C 3.485843 1.507713 2.196273 0.000000 15 H 3.727260 2.142158 3.064250 1.084304 0.000000 16 H 4.160746 2.132734 2.457626 1.085653 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836116 2.6048161 1.9491431 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 221.3413100217 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000143 -0.000002 -0.000038 Rot= 1.000000 -0.000200 0.000003 0.000053 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) = -231.690640225 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= 4.45D-02 5.25D-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= 1.60D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-10 4.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.22D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 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 -0.000152003 0.000011775 0.000037218 2 1 -0.000012552 -0.000002943 0.000003530 3 1 -0.000013549 0.000002254 0.000000560 4 6 -0.000302279 0.000067368 0.000239313 5 1 -0.000087907 0.000108602 -0.000033049 6 6 0.000665277 0.000070160 0.000611211 7 1 0.000128664 -0.000116591 0.000110804 8 1 0.000052005 0.000003649 0.000064837 9 6 0.000270934 -0.000083363 -0.000860663 10 1 0.000059509 0.000113937 -0.000160942 11 1 0.000012741 -0.000004562 -0.000082089 12 6 -0.000382926 -0.000057705 -0.000056741 13 1 -0.000062641 -0.000106479 0.000073162 14 6 -0.000150624 -0.000007507 0.000043416 15 1 -0.000012562 0.000003297 0.000003161 16 1 -0.000012086 -0.000001893 0.000006271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860663 RMS 0.000211072 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 = 0.103603157 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.05511 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277642 0.194246 0.435979 2 1 0 1.227294 1.273959 0.522634 3 1 0 2.305251 -0.103735 0.620601 4 6 0 0.373812 -0.456854 1.451975 5 1 0 0.541315 -1.509089 1.609954 6 6 0 -0.593337 0.153709 2.102358 7 1 0 -0.797704 1.199198 1.962844 8 1 0 -1.224878 -0.366352 2.797368 9 6 0 -1.564396 -0.123280 -1.527433 10 1 0 -1.699720 -1.163978 -1.297410 11 1 0 -2.444049 0.418093 -1.819788 12 6 0 -0.386175 0.457028 -1.448681 13 1 0 -0.291823 1.505570 -1.676430 14 6 0 0.885808 -0.224756 -1.012427 15 1 0 0.770614 -1.302135 -1.054974 16 1 0 1.692823 0.047353 -1.685882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084354 0.000000 3 H 1.085752 1.752036 0.000000 4 C 1.507676 2.141919 2.132213 0.000000 5 H 2.195847 3.065646 2.462784 1.077132 0.000000 6 C 2.505798 2.658042 3.265531 1.315737 2.072388 7 H 2.765557 2.486043 3.623200 2.091876 3.041762 8 H 3.486120 3.725343 4.155609 2.091431 2.415623 9 C 3.468860 3.734781 4.425901 3.569985 4.024634 10 H 3.703255 4.221790 4.565378 3.515491 3.687018 11 H 4.357703 4.438267 5.365040 4.405713 4.938578 12 C 2.527703 2.675209 3.440953 3.134735 3.752479 13 H 2.940249 2.682768 3.822435 3.752479 4.536806 14 C 1.557876 2.172366 2.167083 2.527703 2.940249 15 H 2.172366 3.055105 2.568818 2.675209 2.682768 16 H 2.167083 2.568818 2.391184 3.440953 3.822435 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 3.767633 3.810355 4.344912 0.000000 10 H 3.810355 4.126438 4.198677 1.074373 0.000000 11 H 4.344912 4.198676 4.839407 1.073474 1.824789 12 C 3.569985 3.515491 4.405713 1.315737 2.091876 13 H 4.024634 3.687018 4.938578 2.072388 3.041762 14 C 3.468860 3.703255 4.357703 2.505798 2.765557 15 H 3.734781 4.221790 4.438267 2.658042 2.486043 16 H 4.425901 4.565378 5.365040 3.265531 3.623200 11 12 13 14 15 11 H 0.000000 12 C 2.091431 0.000000 13 H 2.415623 1.077132 0.000000 14 C 3.486120 1.507676 2.195847 0.000000 15 H 3.725343 2.141919 3.065646 1.084354 0.000000 16 H 4.155609 2.132213 2.462784 1.085752 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204327 2.5649854 1.9345072 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 221.0641639754 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000182 -0.000003 -0.000048 Rot= 1.000000 -0.000229 0.000003 0.000061 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) = -231.690770492 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= 4.43D-02 5.25D-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= 1.59D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 4.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.14D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 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 -0.000111673 -0.000024411 0.000034590 2 1 -0.000003524 -0.000005594 0.000005686 3 1 -0.000010367 -0.000007079 0.000000874 4 6 -0.000350037 0.000064929 0.000225330 5 1 -0.000103038 0.000148188 -0.000032721 6 6 0.000629401 0.000090728 0.000460119 7 1 0.000137822 -0.000156915 0.000094887 8 1 0.000037968 0.000008170 0.000055259 9 6 0.000314450 -0.000104039 -0.000711607 10 1 0.000076429 0.000153893 -0.000151974 11 1 0.000005216 -0.000008779 -0.000066765 12 6 -0.000417316 -0.000054108 -0.000020870 13 1 -0.000076965 -0.000145650 0.000080683 14 6 -0.000113394 0.000027585 0.000025379 15 1 -0.000005737 0.000005724 -0.000003219 16 1 -0.000009237 0.000007355 0.000004349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711607 RMS 0.000193534 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 = 0.146761791 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.36915 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273806 0.192538 0.437237 2 1 0 1.226332 1.272260 0.526124 3 1 0 2.300770 -0.108332 0.621407 4 6 0 0.369249 -0.457722 1.453082 5 1 0 0.520674 -1.514901 1.593877 6 6 0 -0.578769 0.159737 2.124746 7 1 0 -0.766623 1.210688 2.003386 8 1 0 -1.210405 -0.359645 2.820145 9 6 0 -1.563060 -0.129532 -1.554059 10 1 0 -1.693242 -1.175998 -1.347959 11 1 0 -2.443007 0.411167 -1.846699 12 6 0 -0.390659 0.458024 -1.447377 13 1 0 -0.301569 1.511811 -1.652257 14 6 0 0.881901 -0.222938 -1.011622 15 1 0 0.768089 -1.300386 -1.057534 16 1 0 1.688658 0.052071 -1.684383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084414 0.000000 3 H 1.085861 1.752007 0.000000 4 C 1.507648 2.141654 2.131790 0.000000 5 H 2.195534 3.066972 2.468375 1.077210 0.000000 6 C 2.506151 2.655502 3.259391 1.315723 2.072440 7 H 2.766370 2.481525 3.613666 2.092041 3.041984 8 H 3.486324 3.723350 4.150416 2.091360 2.415571 9 C 3.480919 3.751385 4.434217 3.589488 4.021281 10 H 3.723331 4.246183 4.579349 3.551847 3.697389 11 H 4.367936 4.453743 5.372601 4.421799 4.932617 12 C 2.528379 2.678124 3.441572 3.135078 3.737939 13 H 2.930576 2.671556 3.816619 3.737939 4.513808 14 C 1.557371 2.172306 2.166358 2.528379 2.930576 15 H 2.172306 3.055563 2.566894 2.678124 2.671556 16 H 2.166358 2.566894 2.391041 3.441572 3.816619 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 3.819177 3.884059 4.394426 0.000000 10 H 3.884059 4.217393 4.274652 1.074484 0.000000 11 H 4.394426 4.274652 4.888035 1.073453 1.824824 12 C 3.589488 3.551847 4.421799 1.315723 2.092041 13 H 4.021281 3.697389 4.932617 2.072440 3.041984 14 C 3.480919 3.723331 4.367936 2.506151 2.766370 15 H 3.751385 4.246183 4.453743 2.655502 2.481525 16 H 4.434217 4.579349 5.372601 3.259391 3.613666 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 H 2.415571 1.077210 0.000000 14 C 3.486324 1.507648 2.195534 0.000000 15 H 3.723350 2.141654 3.066972 1.084414 0.000000 16 H 4.150416 2.131790 2.468375 1.085861 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568847 2.5282009 1.9210446 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 220.8124825244 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000215 -0.000003 -0.000057 Rot= 1.000000 -0.000253 0.000004 0.000067 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) = -231.690885309 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= 4.42D-02 5.24D-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= 1.58D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.05D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 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 -0.000079793 -0.000046562 0.000031591 2 1 0.000002285 -0.000011674 0.000007060 3 1 -0.000011630 -0.000011799 -0.000000079 4 6 -0.000380396 0.000063530 0.000219673 5 1 -0.000113413 0.000189050 -0.000031696 6 6 0.000598904 0.000102407 0.000345253 7 1 0.000143973 -0.000198620 0.000081773 8 1 0.000028215 0.000013251 0.000047272 9 6 0.000344842 -0.000115716 -0.000596713 10 1 0.000089385 0.000195329 -0.000143950 11 1 0.000000599 -0.000013657 -0.000054950 12 6 -0.000440788 -0.000051949 -0.000000870 13 1 -0.000087548 -0.000186216 0.000085242 14 6 -0.000083677 0.000048868 0.000011965 15 1 -0.000001224 0.000011659 -0.000007343 16 1 -0.000009734 0.000012100 0.000005771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598904 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 = 0.193935379 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68328 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270501 0.189935 0.438586 2 1 0 1.227775 1.269673 0.530438 3 1 0 2.296212 -0.115764 0.622451 4 6 0 0.363572 -0.458535 1.453432 5 1 0 0.496550 -1.520458 1.576547 6 6 0 -0.564127 0.166491 2.146115 7 1 0 -0.733079 1.222719 2.043337 8 1 0 -1.197219 -0.351447 2.841241 9 6 0 -1.561172 -0.136519 -1.579832 10 1 0 -1.684348 -1.188628 -1.399218 11 1 0 -2.442285 0.402772 -1.871501 12 6 0 -0.395734 0.458989 -1.444863 13 1 0 -0.313719 1.517880 -1.625262 14 6 0 0.878433 -0.220240 -1.011166 15 1 0 0.767261 -1.297808 -1.062012 16 1 0 1.684382 0.059628 -1.683074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084479 0.000000 3 H 1.085975 1.751987 0.000000 4 C 1.507629 2.141370 2.131459 0.000000 5 H 2.195313 3.068202 2.474318 1.077274 0.000000 6 C 2.506405 2.652986 3.253115 1.315710 2.072496 7 H 2.766984 2.477098 3.603756 2.092187 3.042187 8 H 3.486472 3.721348 4.145194 2.091303 2.415551 9 C 3.492701 3.769462 4.441835 3.606803 4.014005 10 H 3.742872 4.271682 4.591627 3.586729 3.704268 11 H 4.377965 4.471036 5.379779 4.435072 4.921849 12 C 2.529053 2.682313 3.442485 3.133450 3.720658 13 H 2.921071 2.661738 3.812184 3.720658 4.487718 14 C 1.556837 2.172193 2.165575 2.529053 2.921071 15 H 2.172193 3.056129 2.563656 2.682313 2.661738 16 H 2.165575 2.563656 2.391765 3.442485 3.812184 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 3.868927 3.957351 4.441232 0.000000 10 H 3.957351 4.309372 4.349673 1.074582 0.000000 11 H 4.441232 4.349673 4.932440 1.073436 1.824849 12 C 3.606803 3.586729 4.435072 1.315710 2.092187 13 H 4.014005 3.704268 4.921849 2.072496 3.042187 14 C 3.492701 3.742872 4.377965 2.506405 2.766984 15 H 3.769462 4.271682 4.471036 2.652986 2.477098 16 H 4.441835 4.591627 5.379779 3.253115 3.603756 11 12 13 14 15 11 H 0.000000 12 C 2.091303 0.000000 13 H 2.415551 1.077274 0.000000 14 C 3.486472 1.507629 2.195313 0.000000 15 H 3.721348 2.141370 3.068202 1.084479 0.000000 16 H 4.145194 2.131459 2.474318 1.085975 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931983 2.4942142 1.9086165 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 220.5847374487 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000242 -0.000003 -0.000064 Rot= 1.000000 -0.000269 0.000004 0.000072 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) = -231.690989035 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= 4.40D-02 5.23D-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= 1.57D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 4.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 2.04D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.28D-08. 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 -0.000055831 -0.000058584 0.000028908 2 1 0.000005644 -0.000019226 0.000007877 3 1 -0.000015595 -0.000013320 -0.000001658 4 6 -0.000395622 0.000063279 0.000218508 5 1 -0.000118430 0.000225531 -0.000029400 6 6 0.000571720 0.000106882 0.000260781 7 1 0.000145964 -0.000235749 0.000070285 8 1 0.000022136 0.000018297 0.000040525 9 6 0.000363178 -0.000120066 -0.000509883 10 1 0.000097804 0.000232312 -0.000135236 11 1 -0.000001449 -0.000018588 -0.000046037 12 6 -0.000453404 -0.000051305 0.000007714 13 1 -0.000094000 -0.000222535 0.000086002 14 6 -0.000061248 0.000060235 0.000002288 15 1 0.000001481 0.000019126 -0.000009776 16 1 -0.000012347 0.000013714 0.000009103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571720 RMS 0.000179453 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 = 0.238499805 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 = 10.99749 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267590 0.186706 0.439983 2 1 0 1.231025 1.266436 0.535286 3 1 0 2.291561 -0.125273 0.623666 4 6 0 0.357035 -0.459178 1.453219 5 1 0 0.469744 -1.525415 1.558388 6 6 0 -0.549435 0.173645 2.166601 7 1 0 -0.697653 1.234719 2.082609 8 1 0 -1.185014 -0.342227 2.860970 9 6 0 -1.558814 -0.143913 -1.604862 10 1 0 -1.673484 -1.201281 -1.450823 11 1 0 -2.441760 0.393373 -1.894622 12 6 0 -0.401279 0.459802 -1.441430 13 1 0 -0.327798 1.523414 -1.596210 14 6 0 0.875298 -0.216926 -1.010952 15 1 0 0.767753 -1.294623 -1.067857 16 1 0 1.679996 0.069265 -1.681881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084544 0.000000 3 H 1.086088 1.751971 0.000000 4 C 1.507621 2.141075 2.131207 0.000000 5 H 2.195164 3.069319 2.480549 1.077324 0.000000 6 C 2.506583 2.650551 3.246731 1.315700 2.072548 7 H 2.767441 2.472856 3.593535 2.092316 3.042362 8 H 3.486576 3.719388 4.139949 2.091257 2.415550 9 C 3.504177 3.788471 4.448828 3.622392 4.003717 10 H 3.761857 4.297723 4.602486 3.620385 3.708617 11 H 4.387753 4.489548 5.386567 4.446138 4.907330 12 C 2.529708 2.687467 3.443592 3.130265 3.701173 13 H 2.911723 2.653156 3.808813 3.701173 4.459027 14 C 1.556286 2.172039 2.164758 2.529708 2.911723 15 H 2.172039 3.056748 2.559418 2.687467 2.653156 16 H 2.164758 2.559418 2.393199 3.443592 3.808813 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824864 0.000000 9 C 3.917094 4.029847 4.485835 0.000000 10 H 4.029847 4.401305 4.423589 1.074664 0.000000 11 H 4.485835 4.423589 4.973548 1.073421 1.824864 12 C 3.622392 3.620384 4.446138 1.315700 2.092316 13 H 4.003717 3.708617 4.907330 2.072548 3.042362 14 C 3.504177 3.761857 4.387753 2.506583 2.767441 15 H 3.788471 4.297723 4.489548 2.650551 2.472856 16 H 4.448828 4.602486 5.386567 3.246731 3.593535 11 12 13 14 15 11 H 0.000000 12 C 2.091257 0.000000 13 H 2.415550 1.077324 0.000000 14 C 3.486576 1.507621 2.195164 0.000000 15 H 3.719388 2.141075 3.069319 1.084544 0.000000 16 H 4.139949 2.131207 2.480549 1.086088 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298477 2.4625557 1.8969935 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 220.3774016415 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000262 -0.000004 -0.000070 Rot= 1.000000 -0.000280 0.000004 0.000074 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) = -231.691084472 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= 4.38D-02 5.22D-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= 1.55D-03 9.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 4.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-12 2.05D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 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 -0.000038667 -0.000063971 0.000026694 2 1 0.000007331 -0.000026337 0.000008255 3 1 -0.000020308 -0.000013007 -0.000003259 4 6 -0.000400127 0.000064382 0.000219684 5 1 -0.000118713 0.000255081 -0.000025656 6 6 0.000547283 0.000105739 0.000198748 7 1 0.000143970 -0.000265697 0.000059572 8 1 0.000018636 0.000022623 0.000034986 9 6 0.000372878 -0.000118716 -0.000443924 10 1 0.000102193 0.000262225 -0.000125162 11 1 -0.000001842 -0.000022860 -0.000039462 12 6 -0.000457924 -0.000052281 0.000008942 13 1 -0.000096887 -0.000252041 0.000083102 14 6 -0.000045122 0.000065152 -0.000004369 15 1 0.000002943 0.000026192 -0.000010993 16 1 -0.000015645 0.000013514 0.000012839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547283 RMS 0.000176445 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 = 0.277146985 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 = 11.31176 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264938 0.183070 0.441401 2 1 0 1.235557 1.262746 0.540440 3 1 0 2.286788 -0.136217 0.624996 4 6 0 0.349853 -0.459566 1.452622 5 1 0 0.440927 -1.529526 1.539748 6 6 0 -0.534676 0.180946 2.186385 7 1 0 -0.660788 1.246262 2.121223 8 1 0 -1.173478 -0.332359 2.879675 9 6 0 -1.556051 -0.151462 -1.629314 10 1 0 -1.661032 -1.213519 -1.502578 11 1 0 -2.441323 0.383336 -1.916518 12 6 0 -0.407200 0.460374 -1.437342 13 1 0 -0.343403 1.528151 -1.565733 14 6 0 0.872389 -0.213212 -1.010889 15 1 0 0.769216 -1.291018 -1.074608 16 1 0 1.675484 0.080340 -1.680736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084606 0.000000 3 H 1.086199 1.751951 0.000000 4 C 1.507623 2.140772 2.131018 0.000000 5 H 2.195073 3.070316 2.487023 1.077358 0.000000 6 C 2.506708 2.648236 3.240245 1.315696 2.072597 7 H 2.767779 2.468861 3.583036 2.092432 3.042514 8 H 3.486649 3.717504 4.134670 2.091220 2.415558 9 C 3.515360 3.808004 4.455284 3.636719 3.991232 10 H 3.780320 4.323892 4.612205 3.653123 3.711312 11 H 4.397302 4.508819 5.392982 4.455586 4.890008 12 C 2.530340 2.693338 3.444811 3.125909 3.679957 13 H 2.902515 2.645660 3.806221 3.679957 4.428157 14 C 1.555725 2.171857 2.163925 2.530340 2.902515 15 H 2.171857 3.057378 2.554455 2.693338 2.645660 16 H 2.163925 2.554455 2.395201 3.444811 3.806221 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 3.963995 4.101421 4.528805 0.000000 10 H 4.101421 4.492543 4.496476 1.074732 0.000000 11 H 4.528805 4.496476 5.012296 1.073407 1.824869 12 C 3.636719 3.653123 4.455586 1.315696 2.092432 13 H 3.991232 3.711312 4.890008 2.072597 3.042514 14 C 3.515360 3.780320 4.397302 2.506708 2.767779 15 H 3.808004 4.323892 4.508819 2.648236 2.468861 16 H 4.455284 4.612205 5.392982 3.240245 3.583036 11 12 13 14 15 11 H 0.000000 12 C 2.091220 0.000000 13 H 2.415558 1.077358 0.000000 14 C 3.486649 1.507623 2.195073 0.000000 15 H 3.717504 2.140772 3.070316 1.084606 0.000000 16 H 4.134670 2.131018 2.487023 1.086199 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673677 2.4327282 1.8859397 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 220.1864965470 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000277 -0.000004 -0.000074 Rot= 1.000000 -0.000285 0.000004 0.000076 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) = -231.691173272 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= 4.37D-02 5.20D-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= 1.54D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-12 2.05D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 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 -0.000026737 -0.000065232 0.000024838 2 1 0.000007944 -0.000032058 0.000008280 3 1 -0.000024586 -0.000011775 -0.000004575 4 6 -0.000397916 0.000066763 0.000222284 5 1 -0.000115379 0.000277842 -0.000020611 6 6 0.000525133 0.000100404 0.000151493 7 1 0.000138806 -0.000288669 0.000049134 8 1 0.000016707 0.000025911 0.000030560 9 6 0.000377322 -0.000113131 -0.000391950 10 1 0.000103513 0.000285252 -0.000113699 11 1 -0.000001399 -0.000026127 -0.000034638 12 6 -0.000457363 -0.000054701 0.000005604 13 1 -0.000097104 -0.000274845 0.000077227 14 6 -0.000033821 0.000066086 -0.000008703 15 1 0.000003613 0.000031895 -0.000011360 16 1 -0.000018732 0.000012386 0.000016117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525133 RMS 0.000173966 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 = 0.309944557 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 = 11.62607 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262439 0.179191 0.442824 2 1 0 1.240969 1.258748 0.545738 3 1 0 2.281864 -0.148118 0.626398 4 6 0 0.342188 -0.459642 1.451783 5 1 0 0.410596 -1.532626 1.520885 6 6 0 -0.519818 0.188220 2.205629 7 1 0 -0.622787 1.257057 2.159235 8 1 0 -1.162352 -0.322106 2.897648 9 6 0 -1.552933 -0.158989 -1.653348 10 1 0 -1.647277 -1.225044 -1.554380 11 1 0 -2.440886 0.372921 -1.937571 12 6 0 -0.413427 0.460646 -1.432802 13 1 0 -0.360236 1.531916 -1.534303 14 6 0 0.869616 -0.209258 -1.010907 15 1 0 0.771378 -1.287127 -1.081925 16 1 0 1.670830 0.092375 -1.679587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084664 0.000000 3 H 1.086305 1.751925 0.000000 4 C 1.507636 2.140465 2.130880 0.000000 5 H 2.195032 3.071189 2.493715 1.077381 0.000000 6 C 2.506791 2.646061 3.233654 1.315699 2.072645 7 H 2.768021 2.465150 3.572269 2.092539 3.042647 8 H 3.486699 3.715714 4.129343 2.091191 2.415574 9 C 3.526275 3.827774 4.461281 3.650166 3.977194 10 H 3.798309 4.349907 4.621009 3.685218 3.713045 11 H 4.406634 4.528529 5.399055 4.463898 4.870623 12 C 2.530951 2.699743 3.446084 3.120691 3.657378 13 H 2.893436 2.639139 3.804187 3.657378 4.395426 14 C 1.555164 2.171656 2.163088 2.530951 2.893436 15 H 2.171656 3.057988 2.548976 2.699743 2.639139 16 H 2.163088 2.548976 2.397659 3.446084 3.804187 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 4.009936 4.172068 4.570637 0.000000 10 H 4.172068 4.582723 4.568479 1.074787 0.000000 11 H 4.570637 4.568479 5.049460 1.073393 1.824867 12 C 3.650166 3.685218 4.463898 1.315699 2.092539 13 H 3.977194 3.713045 4.870623 2.072645 3.042647 14 C 3.526275 3.798309 4.406634 2.506791 2.768021 15 H 3.827774 4.349907 4.528529 2.646061 2.465150 16 H 4.461281 4.621009 5.399055 3.233654 3.572269 11 12 13 14 15 11 H 0.000000 12 C 2.091191 0.000000 13 H 2.415574 1.077381 0.000000 14 C 3.486699 1.507636 2.195032 0.000000 15 H 3.715714 2.140465 3.071189 1.084664 0.000000 16 H 4.129343 2.130880 2.493715 1.086305 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3062401 2.4043146 1.8752592 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 220.0085423133 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000288 -0.000004 -0.000077 Rot= 1.000000 -0.000287 0.000004 0.000077 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) = -231.691256281 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= 4.37D-02 5.19D-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= 1.52D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-05 6.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.17D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 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 -0.000018457 -0.000063884 0.000023164 2 1 0.000007874 -0.000036248 0.000008029 3 1 -0.000028008 -0.000010094 -0.000005539 4 6 -0.000391502 0.000070075 0.000225928 5 1 -0.000109416 0.000295095 -0.000014525 6 6 0.000504326 0.000091979 0.000112901 7 1 0.000131267 -0.000306043 0.000038682 8 1 0.000015636 0.000028165 0.000027001 9 6 0.000378701 -0.000104432 -0.000348182 10 1 0.000102634 0.000302744 -0.000101004 11 1 -0.000000617 -0.000028377 -0.000031003 12 6 -0.000453702 -0.000058156 -0.000000725 13 1 -0.000095416 -0.000292207 0.000069102 14 6 -0.000025844 0.000064509 -0.000011360 15 1 0.000003787 0.000036083 -0.000011136 16 1 -0.000021264 0.000010789 0.000018667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504326 RMS 0.000171454 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 = 0.338701901 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.94038 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260010 0.175180 0.444242 2 1 0 1.246972 1.254546 0.551073 3 1 0 2.276767 -0.160637 0.627848 4 6 0 0.334156 -0.459370 1.450811 5 1 0 0.379106 -1.534608 1.501989 6 6 0 -0.504831 0.195349 2.224461 7 1 0 -0.583859 1.266914 2.196695 8 1 0 -1.151440 -0.311647 2.915110 9 6 0 -1.549494 -0.166378 -1.677090 10 1 0 -1.632419 -1.235659 -1.606172 11 1 0 -2.440387 0.362301 -1.958074 12 6 0 -0.419914 0.460579 -1.427961 13 1 0 -0.378088 1.534593 -1.502260 14 6 0 0.866911 -0.205175 -1.010957 15 1 0 0.774040 -1.283047 -1.089569 16 1 0 1.666019 0.105034 -1.678397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084718 0.000000 3 H 1.086406 1.751889 0.000000 4 C 1.507661 2.140156 2.130786 0.000000 5 H 2.195039 3.071939 2.500607 1.077393 0.000000 6 C 2.506840 2.644038 3.226947 1.315709 2.072694 7 H 2.768181 2.461741 3.561231 2.092642 3.042769 8 H 3.486729 3.714029 4.123952 2.091169 2.415598 9 C 3.536951 3.847591 4.466883 3.663025 3.962081 10 H 3.815863 4.375582 4.629066 3.716879 3.714332 11 H 4.415776 4.548466 5.404813 4.471435 4.849725 12 C 2.531550 2.706561 3.447369 3.114845 3.633705 13 H 2.884482 2.633519 3.802554 3.633705 4.361060 14 C 1.554607 2.171444 2.162258 2.531550 2.884482 15 H 2.171444 3.058554 2.543131 2.706561 2.633519 16 H 2.162258 2.543131 2.400491 3.447369 3.802554 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 4.055154 4.241814 4.611708 0.000000 10 H 4.241814 4.671632 4.639733 1.074834 0.000000 11 H 4.611708 4.639733 5.085618 1.073380 1.824862 12 C 3.663025 3.716879 4.471435 1.315709 2.092642 13 H 3.962081 3.714332 4.849725 2.072694 3.042769 14 C 3.536951 3.815863 4.415776 2.506840 2.768181 15 H 3.847591 4.375582 4.548466 2.644038 2.461741 16 H 4.466883 4.629066 5.404813 3.226947 3.561231 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 2.415598 1.077393 0.000000 14 C 3.486729 1.507661 2.195039 0.000000 15 H 3.714029 2.140156 3.071939 1.084718 0.000000 16 H 4.123952 2.130786 2.500607 1.086406 1.751889 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): 5.3468593 2.3770019 1.8648046 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 219.8408249980 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000298 -0.000004 -0.000079 Rot= 1.000000 -0.000288 0.000004 0.000077 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) = -231.691333760 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= 4.38D-02 5.17D-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= 1.50D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-05 6.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-10 4.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.31D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 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 -0.000012518 -0.000060704 0.000021508 2 1 0.000007341 -0.000039110 0.000007559 3 1 -0.000030543 -0.000008150 -0.000006198 4 6 -0.000382039 0.000073859 0.000230429 5 1 -0.000101473 0.000308176 -0.000007623 6 6 0.000483544 0.000081175 0.000078527 7 1 0.000121879 -0.000319236 0.000028018 8 1 0.000014980 0.000029517 0.000024012 9 6 0.000378066 -0.000093326 -0.000308101 10 1 0.000100145 0.000316105 -0.000087176 11 1 0.000000266 -0.000029732 -0.000028074 12 6 -0.000447835 -0.000062156 -0.000009310 13 1 -0.000092307 -0.000305443 0.000059256 14 6 -0.000019955 0.000061162 -0.000012855 15 1 0.000003634 0.000038955 -0.000010483 16 1 -0.000023186 0.000008908 0.000020514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483544 RMS 0.000168648 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 = 0.365954516 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.25470 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257594 0.171118 0.445652 2 1 0 1.253358 1.250212 0.556370 3 1 0 2.271480 -0.173536 0.629326 4 6 0 0.325843 -0.458726 1.449787 5 1 0 0.346715 -1.535402 1.483203 6 6 0 -0.489690 0.202255 2.242976 7 1 0 -0.544153 1.275706 2.233637 8 1 0 -1.140598 -0.301100 2.932230 9 6 0 -1.545758 -0.173550 -1.700634 10 1 0 -1.616600 -1.245235 -1.657908 11 1 0 -2.439781 0.351592 -1.978244 12 6 0 -0.426630 0.460148 -1.422933 13 1 0 -0.396807 1.536109 -1.469856 14 6 0 0.864221 -0.201041 -1.011006 15 1 0 0.777056 -1.278845 -1.097371 16 1 0 1.661039 0.118078 -1.677139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.086503 1.751842 0.000000 4 C 1.507698 2.139848 2.130726 0.000000 5 H 2.195091 3.072567 2.507689 1.077397 0.000000 6 C 2.506859 2.642171 3.220116 1.315727 2.072747 7 H 2.768266 2.458642 3.549917 2.092742 3.042882 8 H 3.486744 3.712452 4.118484 2.091155 2.415632 9 C 3.547411 3.867327 4.472139 3.675510 3.946254 10 H 3.833016 4.400788 4.636502 3.748260 3.715559 11 H 4.424751 4.568485 5.410283 4.478469 4.827724 12 C 2.532145 2.713707 3.448641 3.108547 3.609142 13 H 2.875659 2.628759 3.801211 3.609143 4.325224 14 C 1.554058 2.171228 2.161440 2.532145 2.875659 15 H 2.171228 3.059061 2.537025 2.713707 2.628759 16 H 2.161440 2.537025 2.403635 3.448641 3.801211 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073367 1.824855 0.000000 9 C 4.099826 4.310690 4.652295 0.000000 10 H 4.310690 4.759139 4.710343 1.074873 0.000000 11 H 4.652295 4.710343 5.121194 1.073367 1.824855 12 C 3.675510 3.748260 4.478469 1.315727 2.092742 13 H 3.946254 3.715559 4.827724 2.072747 3.042882 14 C 3.547411 3.833016 4.424751 2.506859 2.768266 15 H 3.867327 4.400788 4.568485 2.642171 2.458642 16 H 4.472139 4.636502 5.410283 3.220116 3.549917 11 12 13 14 15 11 H 0.000000 12 C 2.091155 0.000000 13 H 2.415632 1.077397 0.000000 14 C 3.486744 1.507698 2.195091 0.000000 15 H 3.712452 2.139848 3.072567 1.084767 0.000000 16 H 4.118484 2.130726 2.507689 1.086503 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3895451 2.3505614 1.8544683 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 219.6812763145 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000306 -0.000004 -0.000081 Rot= 1.000000 -0.000287 0.000004 0.000076 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) = -231.691405503 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= 4.39D-02 5.15D-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= 1.48D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.21D-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 -0.000007962 -0.000056009 0.000019734 2 1 0.000006458 -0.000040886 0.000006901 3 1 -0.000032272 -0.000005989 -0.000006619 4 6 -0.000369803 0.000077652 0.000235670 5 1 -0.000091898 0.000318022 -0.000000055 6 6 0.000461361 0.000068363 0.000045230 7 1 0.000110896 -0.000329266 0.000016986 8 1 0.000014464 0.000030087 0.000021319 9 6 0.000375733 -0.000080168 -0.000268273 10 1 0.000096374 0.000326343 -0.000072213 11 1 0.000001144 -0.000030307 -0.000025478 12 6 -0.000439933 -0.000066233 -0.000019917 13 1 -0.000088029 -0.000315484 0.000047996 14 6 -0.000015246 0.000056336 -0.000013551 15 1 0.000003243 0.000040749 -0.000009486 16 1 -0.000024531 0.000006790 0.000021754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461361 RMS 0.000165394 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 = 0.394420132 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.56902 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255143 0.167064 0.447052 2 1 0 1.259966 1.245802 0.561575 3 1 0 2.265991 -0.186630 0.630823 4 6 0 0.317315 -0.457697 1.448778 5 1 0 0.313630 -1.534966 1.464650 6 6 0 -0.474378 0.208881 2.261247 7 1 0 -0.503787 1.283348 2.270080 8 1 0 -1.129712 -0.290553 2.949139 9 6 0 -1.541745 -0.180448 -1.724054 10 1 0 -1.599930 -1.253681 -1.709548 11 1 0 -2.439031 0.340881 -1.998253 12 6 0 -0.433550 0.459336 -1.417807 13 1 0 -0.416276 1.536413 -1.437300 14 6 0 0.861506 -0.196914 -1.011029 15 1 0 0.780312 -1.274575 -1.105204 16 1 0 1.655879 0.131322 -1.675799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084811 0.000000 3 H 1.086594 1.751783 0.000000 4 C 1.507748 2.139540 2.130697 0.000000 5 H 2.195189 3.073071 2.514953 1.077392 0.000000 6 C 2.506849 2.640462 3.213150 1.315753 2.072806 7 H 2.768276 2.455855 3.538314 2.092840 3.042989 8 H 3.486744 3.710985 4.112929 2.091149 2.415679 9 C 3.557674 3.886885 4.477090 3.687795 3.930009 10 H 3.849789 4.425429 4.643412 3.779476 3.717037 11 H 4.433582 4.588484 5.415491 4.485219 4.804960 12 C 2.532747 2.721117 3.449881 3.101944 3.583864 13 H 2.866974 2.624832 3.800075 3.583864 4.288059 14 C 1.553521 2.171010 2.160639 2.532747 2.866974 15 H 2.171010 3.059497 2.530742 2.721117 2.624832 16 H 2.160639 2.530742 2.407038 3.449881 3.800075 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 4.144089 4.378717 4.692614 0.000000 10 H 4.378717 4.845150 4.780385 1.074906 0.000000 11 H 4.692614 4.780385 5.156521 1.073356 1.824848 12 C 3.687795 3.779476 4.485219 1.315753 2.092840 13 H 3.930009 3.717037 4.804960 2.072806 3.042989 14 C 3.557674 3.849789 4.433582 2.506849 2.768276 15 H 3.886885 4.425429 4.588484 2.640462 2.455855 16 H 4.477090 4.643412 5.415491 3.213150 3.538314 11 12 13 14 15 11 H 0.000000 12 C 2.091149 0.000000 13 H 2.415679 1.077392 0.000000 14 C 3.486744 1.507748 2.195189 0.000000 15 H 3.710985 2.139540 3.073071 1.084811 0.000000 16 H 4.112929 2.130697 2.514953 1.086594 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4345717 2.3248175 1.8441670 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 219.5282239064 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000313 -0.000004 -0.000083 Rot= 1.000000 -0.000284 0.000004 0.000076 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) = -231.691470920 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= 4.39D-02 5.13D-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= 1.46D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 6.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 -0.000004125 -0.000049864 0.000017733 2 1 0.000005283 -0.000041728 0.000006071 3 1 -0.000033242 -0.000003605 -0.000006855 4 6 -0.000354624 0.000081033 0.000241564 5 1 -0.000080848 0.000325089 0.000008089 6 6 0.000436417 0.000053684 0.000010777 7 1 0.000098400 -0.000336656 0.000005462 8 1 0.000013901 0.000029927 0.000018707 9 6 0.000371632 -0.000065080 -0.000226080 10 1 0.000091468 0.000333979 -0.000056052 11 1 0.000001960 -0.000030151 -0.000022933 12 6 -0.000429793 -0.000069971 -0.000032558 13 1 -0.000082685 -0.000322782 0.000035485 14 6 -0.000011085 0.000050079 -0.000013680 15 1 0.000002659 0.000041616 -0.000008187 16 1 -0.000025318 0.000004431 0.000022458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436417 RMS 0.000161593 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 = 0.427231475 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.88335 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252615 0.163070 0.448441 2 1 0 1.266653 1.241372 0.566639 3 1 0 2.260291 -0.199758 0.632330 4 6 0 0.308633 -0.456272 1.447846 5 1 0 0.280041 -1.533271 1.446446 6 6 0 -0.458877 0.215179 2.279338 7 1 0 -0.462867 1.289775 2.306035 8 1 0 -1.118679 -0.280083 2.965956 9 6 0 -1.537470 -0.187026 -1.747415 10 1 0 -1.582506 -1.260930 -1.761048 11 1 0 -2.438107 0.330242 -2.018256 12 6 0 -0.440652 0.458133 -1.412670 13 1 0 -0.436389 1.535476 -1.404787 14 6 0 0.858729 -0.192845 -1.011005 15 1 0 0.783708 -1.270287 -1.112954 16 1 0 1.650533 0.144606 -1.674363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.086679 1.751710 0.000000 4 C 1.507812 2.139234 2.130689 0.000000 5 H 2.195334 3.073452 2.522387 1.077380 0.000000 6 C 2.506811 2.638913 3.206038 1.315787 2.072869 7 H 2.768212 2.453382 3.526413 2.092935 3.043090 8 H 3.486732 3.709630 4.107274 2.091152 2.415741 9 C 3.567762 3.906184 4.481779 3.700038 3.913626 10 H 3.866204 4.449422 4.649886 3.810628 3.719042 11 H 4.442293 4.608371 5.420466 4.491887 4.781754 12 C 2.533367 2.728739 3.451078 3.095177 3.558038 13 H 2.858441 2.621711 3.799075 3.558038 4.249708 14 C 1.552999 2.170793 2.159856 2.533367 2.858441 15 H 2.170793 3.059853 2.524352 2.728739 2.621711 16 H 2.159856 2.524352 2.410648 3.451078 3.799075 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 4.188063 4.445916 4.732854 0.000000 10 H 4.445916 4.929590 4.849924 1.074935 0.000000 11 H 4.732854 4.849924 5.191894 1.073344 1.824839 12 C 3.700038 3.810628 4.491887 1.315787 2.092935 13 H 3.913626 3.719042 4.781754 2.072869 3.043090 14 C 3.567762 3.866204 4.442293 2.506811 2.768212 15 H 3.906184 4.449422 4.608371 2.638913 2.453382 16 H 4.481779 4.649886 5.420466 3.206038 3.526413 11 12 13 14 15 11 H 0.000000 12 C 2.091152 0.000000 13 H 2.415741 1.077380 0.000000 14 C 3.486732 1.507812 2.195334 0.000000 15 H 3.709630 2.139234 3.073452 1.084851 0.000000 16 H 4.107274 2.130689 2.522387 1.086679 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4822011 2.2996170 1.8338283 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 219.3801381661 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000319 -0.000004 -0.000085 Rot= 1.000000 -0.000281 0.000004 0.000075 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) = -231.691529097 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= 4.40D-02 5.10D-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= 1.44D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 6.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-10 3.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 2.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.31D-08. 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 -0.000000546 -0.000042250 0.000015413 2 1 0.000003851 -0.000041675 0.000005074 3 1 -0.000033427 -0.000001004 -0.000006933 4 6 -0.000336169 0.000083638 0.000248000 5 1 -0.000068405 0.000329386 0.000016728 6 6 0.000407492 0.000037170 -0.000026475 7 1 0.000084404 -0.000341476 -0.000006629 8 1 0.000013138 0.000029019 0.000016013 9 6 0.000365519 -0.000048072 -0.000179492 10 1 0.000085474 0.000339080 -0.000038635 11 1 0.000002662 -0.000029242 -0.000020223 12 6 -0.000417061 -0.000073015 -0.000047303 13 1 -0.000076307 -0.000327345 0.000021830 14 6 -0.000007029 0.000042357 -0.000013395 15 1 0.000001913 0.000041593 -0.000006609 16 1 -0.000025509 0.000001836 0.000022636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417061 RMS 0.000157203 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 = 0.468447589 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.19766 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249965 0.159194 0.449821 2 1 0 1.273266 1.236982 0.571513 3 1 0 2.254376 -0.212746 0.633842 4 6 0 0.299862 -0.454446 1.447061 5 1 0 0.246147 -1.530310 1.428722 6 6 0 -0.443168 0.221107 2.297317 7 1 0 -0.421511 1.294938 2.341511 8 1 0 -1.107387 -0.269772 2.982807 9 6 0 -1.532950 -0.193239 -1.770784 10 1 0 -1.564431 -1.266931 -1.812360 11 1 0 -2.436970 0.319756 -2.038419 12 6 0 -0.447914 0.456534 -1.407613 13 1 0 -0.457038 1.533284 -1.372530 14 6 0 0.855847 -0.188891 -1.010911 15 1 0 0.787132 -1.266039 -1.120502 16 1 0 1.644994 0.157755 -1.672823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086759 1.751621 0.000000 4 C 1.507892 2.138932 2.130697 0.000000 5 H 2.195523 3.073709 2.529978 1.077360 0.000000 6 C 2.506746 2.637527 3.198769 1.315827 2.072938 7 H 2.768075 2.451228 3.514202 2.093027 3.043185 8 H 3.486709 3.708390 4.101504 2.091165 2.415821 9 C 3.577697 3.925141 4.486251 3.712405 3.897407 10 H 3.882284 4.472690 4.656018 3.841816 3.721851 11 H 4.450912 4.628056 5.425244 4.498690 4.758459 12 C 2.534022 2.736512 3.452223 3.088400 3.531864 13 H 2.850079 2.619360 3.798147 3.531864 4.210355 14 C 1.552492 2.170580 2.159090 2.534022 2.850079 15 H 2.170580 3.060124 2.517927 2.736512 2.619360 16 H 2.159090 2.517927 2.414399 3.452223 3.798147 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 4.231873 4.512310 4.773216 0.000000 10 H 4.512310 5.012394 4.919029 1.074958 0.000000 11 H 4.773216 4.919029 5.227623 1.073334 1.824830 12 C 3.712405 3.841816 4.498690 1.315827 2.093027 13 H 3.897407 3.721851 4.758459 2.072938 3.043185 14 C 3.577697 3.882284 4.450912 2.506746 2.768075 15 H 3.925141 4.472690 4.628056 2.637527 2.451228 16 H 4.486251 4.656018 5.425244 3.198769 3.514202 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507892 2.195523 0.000000 15 H 3.708390 2.138932 3.073709 1.084887 0.000000 16 H 4.101504 2.130697 2.529978 1.086759 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5327152 2.2748049 1.8233789 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 219.2354037302 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\IRC_Chair_50.chk" B after Tr= 0.000324 -0.000005 -0.000086 Rot= 1.000000 -0.000276 0.000004 0.000074 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) = -231.691578857 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= 4.40D-02 5.07D-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= 1.42D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 6.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.38D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.35D-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 0.000003126 -0.000033185 0.000012707 2 1 0.000002220 -0.000040651 0.000003915 3 1 -0.000032716 0.000001764 -0.000006853 4 6 -0.000314140 0.000085170 0.000254759 5 1 -0.000054675 0.000330505 0.000025751 6 6 0.000373518 0.000018847 -0.000067791 7 1 0.000068937 -0.000343362 -0.000019290 8 1 0.000012019 0.000027282 0.000013112 9 6 0.000357096 -0.000029150 -0.000126880 10 1 0.000078410 0.000341284 -0.000019971 11 1 0.000003181 -0.000027496 -0.000017162 12 6 -0.000401362 -0.000075079 -0.000064114 13 1 -0.000068920 -0.000328762 0.000007181 14 6 -0.000002737 0.000033179 -0.000012811 15 1 0.000001048 0.000040605 -0.000004785 16 1 -0.000025005 -0.000000950 0.000022233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401362 RMS 0.000152252 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 = 0.524323596 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.51198 # 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 0.31437 3 -0.00465 0.62863 4 -0.00964 0.94288 5 -0.01551 1.25711 6 -0.02166 1.57132 7 -0.02767 1.88551 8 -0.03324 2.19964 9 -0.03821 2.51368 10 -0.04255 2.82760 11 -0.04629 3.14151 12 -0.04954 3.45555 13 -0.05239 3.76972 14 -0.05490 4.08397 15 -0.05712 4.39826 16 -0.05907 4.71256 17 -0.06079 5.02687 18 -0.06230 5.34118 19 -0.06363 5.65549 20 -0.06481 5.96980 21 -0.06584 6.28412 22 -0.06674 6.59843 23 -0.06754 6.91276 24 -0.06823 7.22710 25 -0.06883 7.54144 26 -0.06936 7.85578 27 -0.06980 8.17011 28 -0.07018 8.48442 29 -0.07050 8.79869 30 -0.07077 9.11291 31 -0.07098 9.42705 32 -0.07117 9.74110 33 -0.07132 10.05511 34 -0.07145 10.36915 35 -0.07156 10.68328 36 -0.07167 10.99749 37 -0.07176 11.31176 38 -0.07185 11.62607 39 -0.07193 11.94038 40 -0.07201 12.25470 41 -0.07208 12.56902 42 -0.07215 12.88335 43 -0.07221 13.19766 44 -0.07226 13.51198 -------------------------------------------------------------------------- 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 1.249965 0.159194 0.449821 2 1 0 1.273266 1.236982 0.571513 3 1 0 2.254376 -0.212746 0.633842 4 6 0 0.299862 -0.454446 1.447061 5 1 0 0.246147 -1.530310 1.428722 6 6 0 -0.443168 0.221107 2.297317 7 1 0 -0.421511 1.294938 2.341511 8 1 0 -1.107387 -0.269772 2.982807 9 6 0 -1.532950 -0.193239 -1.770784 10 1 0 -1.564431 -1.266931 -1.812360 11 1 0 -2.436970 0.319756 -2.038419 12 6 0 -0.447914 0.456534 -1.407613 13 1 0 -0.457038 1.533284 -1.372530 14 6 0 0.855847 -0.188891 -1.010911 15 1 0 0.787132 -1.266039 -1.120502 16 1 0 1.644994 0.157755 -1.672823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086759 1.751621 0.000000 4 C 1.507892 2.138932 2.130697 0.000000 5 H 2.195523 3.073709 2.529978 1.077360 0.000000 6 C 2.506746 2.637527 3.198769 1.315827 2.072938 7 H 2.768075 2.451228 3.514202 2.093027 3.043185 8 H 3.486709 3.708390 4.101504 2.091165 2.415821 9 C 3.577697 3.925141 4.486251 3.712405 3.897407 10 H 3.882284 4.472690 4.656018 3.841816 3.721851 11 H 4.450912 4.628056 5.425244 4.498690 4.758459 12 C 2.534022 2.736512 3.452223 3.088400 3.531864 13 H 2.850079 2.619360 3.798147 3.531864 4.210355 14 C 1.552492 2.170580 2.159090 2.534022 2.850079 15 H 2.170580 3.060124 2.517927 2.736512 2.619360 16 H 2.159090 2.517927 2.414399 3.452223 3.798147 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 4.231873 4.512310 4.773216 0.000000 10 H 4.512310 5.012394 4.919029 1.074958 0.000000 11 H 4.773216 4.919029 5.227623 1.073334 1.824830 12 C 3.712405 3.841816 4.498690 1.315827 2.093027 13 H 3.897407 3.721851 4.758459 2.072938 3.043185 14 C 3.577697 3.882284 4.450912 2.506746 2.768075 15 H 3.925141 4.472690 4.628056 2.637527 2.451228 16 H 4.486251 4.656018 5.425244 3.198769 3.514202 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507892 2.195523 0.000000 15 H 3.708390 2.138932 3.073709 1.084887 0.000000 16 H 4.101504 2.130697 2.529978 1.086759 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5327152 2.2748049 1.8233789 ********************************************************************** 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 0.89772 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 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.391173 0.387636 0.268844 -0.041344 -0.078620 2 H 0.391173 0.500306 -0.023300 -0.049950 0.002264 0.001887 3 H 0.387636 -0.023300 0.504488 -0.048455 -0.000441 0.000915 4 C 0.268844 -0.049950 -0.048455 5.267896 0.398272 0.548312 5 H -0.041344 0.002264 -0.000441 0.398272 0.462423 -0.040426 6 C -0.078620 0.001887 0.000915 0.548312 -0.040426 5.185862 7 H -0.002003 0.002350 0.000067 -0.054759 0.002328 0.399826 8 H 0.002621 0.000054 -0.000063 -0.051179 -0.002170 0.396277 9 C 0.000742 0.000118 -0.000048 0.000818 0.000025 -0.000011 10 H -0.000006 0.000006 0.000000 0.000060 0.000032 0.000002 11 H -0.000071 0.000000 0.000001 0.000007 0.000000 0.000009 12 C -0.091708 -0.001501 0.003914 0.001075 0.000144 0.000818 13 H -0.000211 0.001932 -0.000032 0.000144 0.000013 0.000025 14 C 0.246645 -0.041275 -0.044728 -0.091708 -0.000211 0.000742 15 H -0.041275 0.002894 -0.000989 -0.001501 0.001932 0.000118 16 H -0.044728 -0.000989 -0.001539 0.003914 -0.000032 -0.000048 7 8 9 10 11 12 1 C -0.002003 0.002621 0.000742 -0.000006 -0.000071 -0.091708 2 H 0.002350 0.000054 0.000118 0.000006 0.000000 -0.001501 3 H 0.000067 -0.000063 -0.000048 0.000000 0.000001 0.003914 4 C -0.054759 -0.051179 0.000818 0.000060 0.000007 0.001075 5 H 0.002328 -0.002170 0.000025 0.000032 0.000000 0.000144 6 C 0.399826 0.396277 -0.000011 0.000002 0.000009 0.000818 7 H 0.471516 -0.021811 0.000002 0.000000 0.000000 0.000060 8 H -0.021811 0.467699 0.000009 0.000000 0.000000 0.000007 9 C 0.000002 0.000009 5.185862 0.399826 0.396277 0.548312 10 H 0.000000 0.000000 0.399826 0.471516 -0.021811 -0.054759 11 H 0.000000 0.000000 0.396277 -0.021811 0.467699 -0.051179 12 C 0.000060 0.000007 0.548312 -0.054759 -0.051179 5.267896 13 H 0.000032 0.000000 -0.040426 0.002328 -0.002170 0.398272 14 C -0.000006 -0.000071 -0.078620 -0.002003 0.002621 0.268844 15 H 0.000006 0.000000 0.001887 0.002350 0.000054 -0.049950 16 H 0.000000 0.000001 0.000915 0.000067 -0.000063 -0.048455 13 14 15 16 1 C -0.000211 0.246645 -0.041275 -0.044728 2 H 0.001932 -0.041275 0.002894 -0.000989 3 H -0.000032 -0.044728 -0.000989 -0.001539 4 C 0.000144 -0.091708 -0.001501 0.003914 5 H 0.000013 -0.000211 0.001932 -0.000032 6 C 0.000025 0.000742 0.000118 -0.000048 7 H 0.000032 -0.000006 0.000006 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.040426 -0.078620 0.001887 0.000915 10 H 0.002328 -0.002003 0.002350 0.000067 11 H -0.002170 0.002621 0.000054 -0.000063 12 C 0.398272 0.268844 -0.049950 -0.048455 13 H 0.462423 -0.041344 0.002264 -0.000441 14 C -0.041344 5.459646 0.391173 0.387636 15 H 0.002264 0.391173 0.500306 -0.023300 16 H -0.000441 0.387636 -0.023300 0.504488 Mulliken charges: 1 1 C -0.457340 2 H 0.214034 3 H 0.222575 4 C -0.191790 5 H 0.217192 6 C -0.415688 7 H 0.202393 8 H 0.208625 9 C -0.415688 10 H 0.202393 11 H 0.208625 12 C -0.191790 13 H 0.217192 14 C -0.457340 15 H 0.214034 16 H 0.222575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025402 6 C -0.004671 9 C -0.004671 12 C 0.025402 14 C -0.020731 APT charges: 1 1 C -0.914512 2 H 0.382132 3 H 0.501430 4 C -0.480145 5 H 0.423347 6 C -0.903152 7 H 0.394915 8 H 0.595984 9 C -0.903152 10 H 0.394915 11 H 0.595984 12 C -0.480145 13 H 0.423347 14 C -0.914512 15 H 0.382132 16 H 0.501430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030950 4 C -0.056798 6 C 0.087747 9 C 0.087747 12 C -0.056798 14 C -0.030950 Electronic spatial extent (au): = 723.7019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3508 Y= -0.0049 Z= -0.0935 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4461 YY= -36.2618 ZZ= -41.7551 XY= 0.0483 XZ= -0.9477 YZ= 0.0792 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3749 YY= 2.5592 ZZ= -2.9341 XY= 0.0483 XZ= -0.9477 YZ= 0.0792 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9588 YYY= 0.0424 ZZZ= 5.6211 XYY= -1.0019 XXY= -0.0983 XXZ= -3.7696 XZZ= -6.0050 YZZ= 0.1682 YYZ= 0.2710 XYZ= -0.0887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.3212 YYYY= -93.4268 ZZZZ= -651.2850 XXXY= -1.2627 XXXZ= -37.7705 YYYX= 1.6106 YYYZ= 1.2590 ZZZX= -69.3200 ZZZY= 0.7650 XXYY= -64.8913 XXZZ= -142.5164 YYZZ= -113.0243 XXYZ= -2.4523 YYXZ= -13.6810 ZZXY= 2.1081 N-N= 2.192354037302D+02 E-N=-9.767320928414D+02 KE= 2.312753292944D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.622 1.561 50.746 -3.578 5.956 38.810 This type of calculation cannot be archived. THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 3 minutes 38.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 18:08:06 2015.